diff --git a/gulpparser/common.nomadmetainfo.json b/gulpparser/common.nomadmetainfo.json
deleted file mode 100644
index eed8a14bb9557dc822736aa74ebf5ad1f0dba4ef..0000000000000000000000000000000000000000
--- a/gulpparser/common.nomadmetainfo.json
+++ /dev/null
@@ -1,1244 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "Common meta info, not specific to any code",
-  "dependencies": [ {
-      "relativePath": "public.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "Charge of each atom in the molecule.",
-      "dtypeStr": "f",
-      "name": "atom_in_molecule_charge",
-      "shape": [
-        "number_of_atoms_in_molecule"
-      ],
-      "superNames": [
-        "settings_atom_in_molecule"
-      ],
-      "units": "C"
-    }, {
-      "description": "Name (label) of each atom in the molecule.",
-      "dtypeStr": "C",
-      "name": "atom_in_molecule_name",
-      "shape": [
-        "number_of_atoms_in_molecule"
-      ],
-      "superNames": [
-        "settings_atom_in_molecule"
-      ]
-    }, {
-      "description": "Reference to the atom type of each atom in the molecule.",
-      "dtypeStr": "r",
-      "name": "atom_in_molecule_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": [
-        "number_of_atoms_in_molecule"
-      ],
-      "superNames": [
-        "settings_atom_in_molecule"
-      ]
-    }, {
-      "description": "Table mapping atom to molecules: the first column is the index of the molecule and the second column the index of the atom, signifying that the atom in the second column belongs to the molecule in the first column in the same row.",
-      "dtypeStr": "i",
-      "name": "atom_to_molecule",
-      "shape": [
-        "number_of_topology_atoms",
-        2
-      ],
-      "superNames": [
-        "section_topology"
-      ]
-    }, {
-      "description": "Charge of the atom type.",
-      "dtypeStr": "f",
-      "name": "atom_type_charge",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ],
-      "units": "C"
-    }, {
-      "description": "Mass of the atom type.",
-      "dtypeStr": "f",
-      "name": "atom_type_mass",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ],
-      "units": "kg"
-    }, {
-      "description": "Name (label) of the atom type.",
-      "dtypeStr": "C",
-      "name": "atom_type_name",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ]
-    }, {
-      "description": "List of the indexes involved in this constraint. The fist atom has index 1, the last number_of_topology_atoms.",
-      "dtypeStr": "i",
-      "name": "constraint_atoms",
-      "shape": [
-        "number_of_constraints",
-        "number_of_atoms_per_constraint"
-      ],
-      "superNames": [
-        "section_constraint"
-      ]
-    }, {
-      "description": "Short and unique name for this constraint type. Valid names are described in the [constraint\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/constraint-kind).",
-      "dtypeStr": "C",
-      "name": "constraint_kind",
-      "shape": [],
-      "superNames": [
-        "section_constraint"
-      ]
-    }, {
-      "description": "Explicit constraint parameters for this kind of constraint (depending on the constraint type, some might be given implicitly through other means).",
-      "dtypeStr": "D",
-      "name": "constraint_parameters",
-      "shape": [],
-      "superNames": [
-        "section_constraint"
-      ]
-    }, {
-      "description": "Type of DFT+U functional (such as DFT/DFT+U double-counting compensation). Valid names are described in the [dft\\_plus\\_u\\_functional wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/dft-plus-u-functional).",
-      "dtypeStr": "C",
-      "name": "dft_plus_u_functional",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "DFT+U-orbital setting: atom index (references index of atom_labels/atom_positions)",
-      "dtypeStr": "i",
-      "name": "dft_plus_u_orbital_atom",
-      "shape": [],
-      "superNames": [
-        "section_dft_plus_u_orbital"
-      ]
-    }, {
-      "description": "DFT+U-orbital setting: value J (exchange interaction)",
-      "dtypeStr": "f",
-      "name": "dft_plus_u_orbital_J",
-      "shape": [],
-      "superNames": [
-        "energy_value",
-        "section_dft_plus_u_orbital"
-      ]
-    }, {
-      "description": "DFT+U-orbital setting: orbital label (normally (n,l)), notation: '3d', '4f', ...",
-      "dtypeStr": "C",
-      "name": "dft_plus_u_orbital_label",
-      "shape": [],
-      "superNames": [
-        "section_dft_plus_u_orbital"
-      ]
-    }, {
-      "description": "DFT+U-orbital setting: value U_{effective} (U-J), if implementation uses it",
-      "dtypeStr": "f",
-      "name": "dft_plus_u_orbital_U_effective",
-      "shape": [],
-      "superNames": [
-        "energy_value",
-        "section_dft_plus_u_orbital"
-      ]
-    }, {
-      "description": "DFT+U-orbital setting: value U (on-site Coulomb interaction)",
-      "dtypeStr": "f",
-      "name": "dft_plus_u_orbital_U",
-      "shape": [],
-      "superNames": [
-        "energy_value",
-        "section_dft_plus_u_orbital"
-      ]
-    }, {
-      "description": "DFT+U: Type of orbitals used for projection in order to calculate occupation numbers. Valid names are described in the [dft\\_plus\\_u\\_projection\\_type wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/dft-plus-u-projection-type).",
-      "dtypeStr": "C",
-      "name": "dft_plus_u_projection_type",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Component of the correlation (C) energy at the GGA (or MetaGGA) level using the self-consistent density of the target XC functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).",
-      "dtypeStr": "f",
-      "name": "energy_C_mGGA",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_type_C"
-      ],
-      "units": "J"
-    }, {
-      "description": "Fermi energy (separates occupied from unoccupied single-particle states in metals) during the self-consistent field (SCF) iterations.",
-      "dtypeStr": "f",
-      "name": "energy_reference_fermi_iteration",
-      "repeats": false,
-      "shape": [
-        "number_of_spin_channels"
-      ],
-      "superNames": [
-        "energy_type_reference",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Fermi energy (separates occupied from unoccupied single-particle states in metals)",
-      "dtypeStr": "f",
-      "name": "energy_reference_fermi",
-      "repeats": false,
-      "shape": [
-        "number_of_spin_channels"
-      ],
-      "superNames": [
-        "energy_type_reference",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems) during the self-consistent field (SCF) iterations.",
-      "dtypeStr": "f",
-      "name": "energy_reference_highest_occupied_iteration",
-      "repeats": false,
-      "shape": [
-        "number_of_spin_channels"
-      ],
-      "superNames": [
-        "energy_type_reference",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems)",
-      "dtypeStr": "f",
-      "name": "energy_reference_highest_occupied",
-      "repeats": false,
-      "shape": [
-        "number_of_spin_channels"
-      ],
-      "superNames": [
-        "energy_type_reference",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems) during the self-consistent field (SCF) iterations.",
-      "dtypeStr": "f",
-      "name": "energy_reference_lowest_unoccupied_iteration",
-      "repeats": false,
-      "shape": [
-        "number_of_spin_channels"
-      ],
-      "superNames": [
-        "energy_type_reference",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems)",
-      "dtypeStr": "f",
-      "name": "energy_reference_lowest_unoccupied",
-      "repeats": false,
-      "shape": [
-        "number_of_spin_channels"
-      ],
-      "superNames": [
-        "energy_type_reference",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level, using the self consistent density of the target functional, scaled accordingly to the mixing parameter.",
-      "dtypeStr": "f",
-      "name": "energy_X_mGGA_scaled",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level using the self consistent density of the target functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).",
-      "dtypeStr": "f",
-      "name": "energy_X_mGGA",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_type_X"
-      ],
-      "units": "J"
-    }, {
-      "description": "Excitation energies.",
-      "dtypeStr": "f",
-      "name": "excitation_energies",
-      "shape": [
-        "number_of_excited_states"
-      ],
-      "superNames": [
-        "energy_value",
-        "section_excited_states"
-      ]
-    }, {
-      "description": "Cutoff type for the calculation of the bare Coulomb potential: none, 0d, 1d, 2d. See Rozzi et al., PRB 73, 205119 (2006)",
-      "dtypeStr": "C",
-      "name": "gw_bare_coulomb_cutofftype",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "GW Fermi energy",
-      "dtypeStr": "f",
-      "name": "gw_fermi_energy",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "GW fundamental band gap",
-      "dtypeStr": "f",
-      "name": "gw_fundamental_gap",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "GW optical band gap",
-      "dtypeStr": "f",
-      "name": "gw_optical_gap",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Maximum G for the pw basis for the Coulomb potential.",
-      "dtypeStr": "f",
-      "name": "gw_bare_coulomb_gmax",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ],
-      "units": "m^-1"
-    }, {
-      "description": "Auxillary basis set used for non-local operators: mixed - mixed basis set, Kotani and Schilfgaarde, Solid State Comm. 121, 461 (2002).",
-      "dtypeStr": "C",
-      "name": "gw_basis_set",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "It specifies whether the core states are treated in the GW calculation: all - All electron calculation; val - Valence electron only calculation; vab - Core electrons are excluded from the mixed product basis; xal - All electron treatment of the exchange self-energy only",
-      "dtypeStr": "C",
-      "name": "gw_core_treatment",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Frequency integration grid type for the correlational self energy: 'eqdis' - equidistant frequencies from 0 to freqmax; 'gaulag' - Gauss-Laguerre quadrature from 0 to infinity; 'gauleg' - Gauss-Legendre quadrature from 0 to freqmax; 'gaule2' (default) - double Gauss-Legendre quadrature from 0 to freqmax and from freqmax to infinity.",
-      "dtypeStr": "C",
-      "name": "gw_frequency_grid_type",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Maximum frequency for the calculation of the self energy.",
-      "dtypeStr": "f",
-      "name": "gw_max_frequency",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Cut-off parameter for the truncation of the expansion of the plane waves in the interstitial region.",
-      "dtypeStr": "f",
-      "name": "gw_mixed_basis_gmax",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ],
-      "units": "m^-1"
-    }, {
-      "description": "Maximum l value used for the radial functions within the muffin-tin.",
-      "dtypeStr": "i",
-      "name": "gw_mixed_basis_lmax",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Eigenvalue threshold below which the egenvectors are discarded in the construction of the radial basis set.",
-      "dtypeStr": "f",
-      "name": "gw_mixed_basis_tolerance",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "k/q-point grid size used in the GW calculation.",
-      "dtypeStr": "i",
-      "name": "gw_ngridq",
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Number referring to the frequency used in the calculation of the self energy.",
-      "dtypeStr": "i",
-      "name": "gw_frequency_number",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Values of the frequency used in the calculation of the self energy.",
-      "dtypeStr": "f",
-      "name": "gw_frequency_values",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ],
-      "units": "J"
-    }, {
-      "description": "Weights of the frequency used in the calculation of the self energy.",
-      "dtypeStr": "f",
-      "name": "gw_frequency_weights",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Number of frequency points used in the calculation of the self energy.",
-      "dtypeStr": "i",
-      "name": "gw_number_of_frequencies",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Number of empty states used to compute the polarizability P",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "gw_polarizability_number_of_empty_states",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Methods to solve the quasi-particle equation: 'linearization', 'self-consistent'",
-      "dtypeStr": "C",
-      "name": "gw_qp_equation_treatment",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Linearization prefactor",
-      "dtypeStr": "f",
-      "name": "gw_qp_linearization_prefactor",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_eigenvalues_kpoints",
-        "number_of_eigenvalues"
-      ],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "Type of volume averaging for the dynamically screened Coulomb potential: isotropic - Simple averaging along a specified direction using only diagonal components of the dielectric tensor; anisotropic - Anisotropic screening by C. Freysoldt et al., CPC 176, 1-13 (2007)",
-      "dtypeStr": "C",
-      "name": "gw_screened_coulomb_volume_average",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Model used to calculate the dinamically-screened Coulomb potential: 'rpa' - Full-frequency random-phase approximation; 'ppm' - Godby-Needs plasmon-pole model Godby and Needs, Phys. Rev. Lett. 62, 1169 (1989); 'ppm_hl' - Hybertsen and Louie, Phys. Rev. B 34, 5390 (1986); 'ppm_lh' - von der Linden and P. Horsh, Phys. Rev. B 37, 8351 (1988); 'ppm_fe' - Farid and Engel, Phys. Rev. B 47,15931 (1993); 'cdm' - Contour deformation method, Phys. Rev. B 67, 155208 (2003).)",
-      "dtypeStr": "C",
-      "name": "gw_screened_Coulomb",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Models for the correlation self-energy analytical continuation: 'pade' -  Pade's approximant (by H. J. Vidberg and J. W. Serence, J. Low Temp. Phys. 29, 179 (1977)); 'mpf' -  Multi-Pole Fitting (by H. N Rojas, R. W. Godby and R. J. Needs, Phys. Rev. Lett. 74, 1827 (1995)); 'cd' - contour deformation; 'ra' - real axis",
-      "dtypeStr": "C",
-      "name": "gw_self_energy_c_analytical_continuation",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Number of empty states to be used to calculate the correlation self energy.",
-      "dtypeStr": "i",
-      "name": "gw_self_energy_c_number_of_empty_states",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Number of poles used in the analytical continuation.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "gw_self_energy_c_number_of_poles",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Diagonal matrix elements of the correlation self-energy",
-      "dtypeStr": "f",
-      "name": "gw_self_energy_c",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_eigenvalues_kpoints",
-        "number_of_eigenvalues"
-      ],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Treatment of the integrable singular terms in the calculation of the self energy. Values: 'mpb' - Auxiliary function method by S. Massidda, M. Posternak, and A. Baldereschi, PRB 48, 5058 (1993); 'crg' - Auxiliary function method by P. Carrier, S. Rohra, and A. Goerling, PRB 75, 205126 (2007).",
-      "dtypeStr": "C",
-      "name": "gw_self_energy_singularity_treatment",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Diagonal matrix elements of the exchange self-energy",
-      "dtypeStr": "f",
-      "name": "gw_self_energy_x",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_eigenvalues_kpoints",
-        "number_of_eigenvalues"
-      ],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Exchange-correlation functional of the ground-state calculation. See XC_functional list at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional",
-      "dtypeStr": "C",
-      "name": "gw_starting_point",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "GW methodology: exciting test variable",
-      "dtypeStr": "C",
-      "name": "gw_type_test",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "GW methodology: G0W0; ev-scGW: (eigenvalues self-consistent GW) – Phys.Rev.B 34, 5390 (1986); qp-scGW: (quasi-particle self-consistent GW) – Phys. Rev. Lett. 96, 226402 (2006)  scGW0: (self-consistent G with fixed W0) – Phys.Rev.B 54, 8411 (1996); scG0W: (self-consistent W with fixed G0); scGW: (self-consistent GW) – Phys. Rev. B 88, 075105 (2013)",
-      "dtypeStr": "C",
-      "name": "gw_type",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Diagonal matrix elements of the exchange-correlation potential ",
-      "dtypeStr": "f",
-      "name": "gw_xc_potential",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_eigenvalues_kpoints",
-        "number_of_eigenvalues"
-      ],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "List of the indexes involved in this interaction. The fist atom has index 1, the last atom index number_of_topology_atoms.",
-      "dtypeStr": "i",
-      "name": "interaction_atoms",
-      "shape": [
-        "number_of_interactions",
-        "number_of_atoms_per_interaction"
-      ],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Short and unique name for this interaction type. Valid names are described in the [interaction\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/interaction-kind).",
-      "dtypeStr": "C",
-      "name": "interaction_kind",
-      "shape": [],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Explicit interaction parameters for this kind of interaction (depending on the interaction_kind some might be given implicitly through other means).",
-      "dtypeStr": "D",
-      "name": "interaction_parameters",
-      "shape": [],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Reference to an atom-centered basis set defined in section_basis_set_atom_centered and to the atom kind as defined in section_method_atom_kind.",
-      "dtypeStr": "r",
-      "name": "mapping_section_method_basis_set_atom_centered",
-      "referencedSections": [
-        "section_method_atom_kind",
-        "section_basis_set_atom_centered"
-      ],
-      "shape": [
-        "number_of_basis_sets_atom_centered",
-        2
-      ],
-      "superNames": [
-        "section_method_basis_set"
-      ]
-    }, {
-      "description": "Reference to a cell-associated basis set.",
-      "dtypeStr": "r",
-      "name": "mapping_section_method_basis_set_cell_associated",
-      "referencedSections": [
-        "section_basis_set_cell_dependent"
-      ],
-      "shape": [],
-      "superNames": [
-        "section_method_basis_set"
-      ]
-    }, {
-      "description": "String describing the use of the basis set, i.e, if it used for expanding a wavefunction or an electron density. Allowed values are listed in the [basis\\_set\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-kind).",
-      "dtypeStr": "C",
-      "name": "method_basis_set_kind",
-      "shape": [],
-      "superNames": [
-        "section_method_basis_set"
-      ]
-    }, {
-      "description": "Reference to the topology and force fields to be used.",
-      "dtypeStr": "r",
-      "name": "method_to_topology_ref",
-      "referencedSections": [
-        "section_topology"
-      ],
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "List of the indexes involved in this constraint. The fist atom has index 1, the last index is number_of_atoms_in_molecule.",
-      "dtypeStr": "i",
-      "name": "molecule_constraint_atoms",
-      "shape": [
-        "number_of_molecule_constraints",
-        "number_of_atoms_per_molecule_constraint"
-      ],
-      "superNames": [
-        "section_molecule_constraint"
-      ]
-    }, {
-      "description": "Short and unique name for this constraint type. Valid names are described in the [constraint\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/constraint-kind).",
-      "dtypeStr": "C",
-      "name": "molecule_constraint_kind",
-      "shape": [],
-      "superNames": [
-        "section_molecule_constraint"
-      ]
-    }, {
-      "description": "Explicit constraint parameters for this kind of constraint (depending on the constraint type some might be given implicitly through other means).",
-      "dtypeStr": "D",
-      "name": "molecule_constraint_parameters",
-      "shape": [],
-      "superNames": [
-        "section_molecule_constraint"
-      ]
-    }, {
-      "description": "List of the indexes involved in this bonded interaction within a molecule. The first atom has index 1, the last index is number_of_atoms_in_.",
-      "dtypeStr": "i",
-      "name": "molecule_interaction_atoms",
-      "shape": [
-        "number_of_molecule_interactions",
-        "number_of_atoms_per_molecule_interaction"
-      ],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Short and unique name for this interaction type, used for bonded interactions for atoms in a molecule. Valid names are described in the [interaction\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/interaction-kind).",
-      "dtypeStr": "C",
-      "name": "molecule_interaction_kind",
-      "shape": [],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Explicit interaction parameters for this kind of interaction (depending on the interaction type some might be given implicitly through other means), used for bonded interactions for atoms in a molecule.",
-      "dtypeStr": "D",
-      "name": "molecule_interaction_parameters",
-      "shape": [],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Mapping from molecules to molecule types.",
-      "dtypeStr": "r",
-      "name": "molecule_to_molecule_type_map",
-      "referencedSections": [
-        "section_molecule_type"
-      ],
-      "shape": [
-        "number_of_topology_molecules"
-      ],
-      "superNames": [
-        "section_topology"
-      ]
-    }, {
-      "description": "Name of the molecule.",
-      "dtypeStr": "C",
-      "name": "molecule_type_name",
-      "shape": [],
-      "superNames": [
-        "section_molecule_type"
-      ]
-    }, {
-      "description": "Number of atoms in this molecule.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_atoms_in_molecule",
-      "shape": [],
-      "superNames": [
-        "section_molecule_type"
-      ]
-    }, {
-      "description": "Number of atoms involved in this constraint.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_atoms_per_constraint",
-      "shape": [],
-      "superNames": [
-        "section_constraint"
-      ]
-    }, {
-      "description": "Number of atoms involved in this interaction.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_atoms_per_interaction",
-      "shape": [],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Number of atoms, in this molecule, involved in this constraint.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_atoms_per_molecule_constraint",
-      "shape": [],
-      "superNames": [
-        "section_molecule_constraint"
-      ]
-    }, {
-      "description": "Number of atoms, in this molecule, involved in this interaction.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_atoms_per_molecule_interaction",
-      "shape": [],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "String describing the use of the basis set, i.e, if it used for expanding a wavefunction or an electron density. Allowed values are listed in the [basis\\_set\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-kind).",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_basis_sets_atom_centered",
-      "shape": [],
-      "superNames": [
-        "section_method_basis_set"
-      ]
-    }, {
-      "description": "Number of constraints of this type.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_constraints",
-      "shape": [],
-      "superNames": [
-        "section_constraint"
-      ]
-    }, {
-      "description": "Number of electrons in system",
-      "dtypeStr": "f",
-      "name": "number_of_electrons",
-      "repeats": false,
-      "shape": [
-        "number_of_spin_channels"
-      ],
-      "superNames": [
-        "configuration_core"
-      ]
-    }, {
-      "description": "Number of excited states.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_excited_states",
-      "shape": [],
-      "superNames": [
-        "section_excited_states"
-      ]
-    }, {
-      "description": "Number of interactions of this type.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_interactions",
-      "shape": [],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Number of constraints of this type.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_molecule_constraints",
-      "shape": [],
-      "superNames": [
-        "section_molecule_constraint"
-      ]
-    }, {
-      "description": "Number of bonded interactions of this type.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_molecule_interactions",
-      "shape": [],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "number of soap coefficients",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_soap_coefficients",
-      "shape": [],
-      "superNames": [
-        "section_soap_coefficients"
-      ]
-    }, {
-      "description": "Number of atoms in the system described by this topology.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_topology_atoms",
-      "shape": [],
-      "superNames": [
-        "section_topology"
-      ]
-    }, {
-      "description": "Number of molecules in the system, as described by this topology.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_topology_molecules",
-      "shape": [],
-      "superNames": [
-        "section_topology"
-      ]
-    }, {
-      "description": "Excited states oscillator strengths.",
-      "dtypeStr": "f",
-      "name": "oscillator_strengths",
-      "shape": [
-        "number_of_excited_states"
-      ],
-      "superNames": [
-        "section_excited_states"
-      ]
-    }, {
-      "description": "The top level context containing the reponse to an api query, when using jsonAPI they are tipically in the meta part",
-      "kindStr": "type_section",
-      "name": "response_context",
-      "superNames": []
-    }, {
-      "description": "How many times this message was repeated",
-      "dtypeStr": "i",
-      "name": "response_message_count",
-      "superNames": [
-        "section_response_message"
-      ]
-    }, {
-      "description": "level of the message: 0 fatal, 1 error, 2 warning, 3 debug",
-      "dtypeStr": "i",
-      "name": "response_message_level",
-      "superNames": [
-        "section_response_message"
-      ]
-    }, {
-      "description": "Message outputted by the program formatting the data in the current format",
-      "dtypeStr": "C",
-      "name": "response_message",
-      "superNames": [
-        "section_response_message"
-      ]
-    }, {
-      "description": "Section describing a type of atom in the system.",
-      "kindStr": "type_section",
-      "name": "section_atom_type",
-      "superNames": [
-        "section_topology"
-      ]
-    }, {
-      "description": "Section describing a constraint between arbitrary atoms.",
-      "kindStr": "type_section",
-      "name": "section_constraint",
-      "superNames": [
-        "section_topology",
-        "settings_constraint"
-      ]
-    }, {
-      "description": "Section for DFT+U-settings of a single orbital",
-      "kindStr": "type_section",
-      "name": "section_dft_plus_u_orbital",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Excited states properties.",
-      "kindStr": "type_section",
-      "name": "section_excited_states",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Section containing the description of a bonded interaction between arbitrary atoms.",
-      "kindStr": "type_section",
-      "name": "section_interaction",
-      "superNames": [
-        "section_topology",
-        "settings_interaction"
-      ]
-    }, {
-      "description": "This section contains the definition of the basis sets that are defined independently of the atomic configuration.",
-      "kindStr": "type_section",
-      "name": "section_method_basis_set",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Section describing a constraint between atoms within a molecule.",
-      "kindStr": "type_section",
-      "name": "section_molecule_constraint",
-      "superNames": [
-        "section_molecule_type",
-        "settings_constraint"
-      ]
-    }, {
-      "description": "Section describing a bonded interaction between atoms within a molecule.",
-      "kindStr": "type_section",
-      "name": "section_molecule_interaction",
-      "superNames": [
-        "section_molecule_type",
-        "settings_interaction"
-      ]
-    }, {
-      "description": "Section describing a type of molecule in the system.",
-      "kindStr": "type_section",
-      "name": "section_molecule_type",
-      "superNames": [
-        "section_topology"
-      ]
-    }, {
-      "description": "Messages outputted by the program formatting the data in the current response",
-      "kindStr": "type_section",
-      "name": "section_response_message",
-      "superNames": [
-        "response_context"
-      ]
-    }, {
-      "description": "Stores the soap coefficients for the pair of atoms given in soap_coefficients_atom_pair.",
-      "kindStr": "type_section",
-      "name": "section_soap_coefficients",
-      "superNames": [
-        "section_soap"
-      ]
-    }, {
-      "description": "Stores a soap descriptor for this configuration.",
-      "kindStr": "type_section",
-      "name": "section_soap",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Section containing the definition of topology (connectivity among atoms in force fileds), force field, and constraints of a system.",
-      "kindStr": "type_section",
-      "name": "section_topology",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Parameters of an atom within a molecule.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_atom_in_molecule",
-      "superNames": [
-        "section_molecule_type"
-      ]
-    }, {
-      "description": "Some parameters that describe a constraint",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_constraint",
-      "superNames": []
-    }, {
-      "description": "Some parameters that describe a bonded interaction.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_interaction",
-      "superNames": []
-    }, {
-      "description": "A meta info whose corresponding data has been shortened",
-      "dtypeStr": "C",
-      "name": "shortened_meta_info",
-      "repeats": true,
-      "superNames": [
-        "response_context"
-      ]
-    }, {
-      "description": "angular basis L",
-      "dtypeStr": "i",
-      "name": "soap_angular_basis_L",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "angular basis type",
-      "dtypeStr": "C",
-      "name": "soap_angular_basis_type",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ],
-      "values": {
-        "spherical-harmonic": "Uses spherical harmonics for the angular basis"
-      }
-    }, {
-      "description": "Pair of atoms described in the current section",
-      "dtypeStr": "C",
-      "name": "soap_coefficients_atom_pair",
-      "shape": [],
-      "superNames": [
-        "section_soap_coefficients"
-      ]
-    }, {
-      "description": "Compressed coefficient of the soap descriptor for the atom pair soap_coefficients_atom_pair",
-      "dtypeStr": "f",
-      "name": "soap_coefficients",
-      "shape": [
-        "number_of_soap_coefficients"
-      ],
-      "superNames": [
-        "section_soap_coefficients"
-      ]
-    }, {
-      "description": "kernel adaptor",
-      "dtypeStr": "C",
-      "name": "soap_kernel_adaptor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ],
-      "values": {
-        "specific-unique-dmap": "..."
-      }
-    }, {
-      "derived": true,
-      "description": "Unique checksum of all the soap parameters (all those with abstract type soap_parameter) with prefix psoap",
-      "dtypeStr": "C",
-      "name": "soap_parameters_gid",
-      "shape": [],
-      "superNames": [
-        "section_soap"
-      ]
-    }, {
-      "description": "A soap parameter",
-      "kindStr": "type_abstract_document_content",
-      "name": "soap_parameter",
-      "superNames": [
-        "section_soap"
-      ]
-    }, {
-      "description": "radial basis integration steps",
-      "dtypeStr": "i",
-      "name": "soap_radial_basis_integration_steps",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "radial basis mode",
-      "dtypeStr": "C",
-      "name": "soap_radial_basis_mode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "radial basis N",
-      "dtypeStr": "i",
-      "name": "soap_radial_basis_n",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "radial basis sigma",
-      "dtypeStr": "f",
-      "name": "soap_radial_basis_sigma",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "radial basis type",
-      "dtypeStr": "C",
-      "name": "soap_radial_basis_type",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "radial cutoff center weight",
-      "dtypeStr": "f",
-      "name": "soap_radial_cutoff_center_weight",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "radial cutoff width",
-      "dtypeStr": "i",
-      "name": "soap_radial_cutoff_rc_width",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "radial cutoff",
-      "dtypeStr": "f",
-      "name": "soap_radial_cutoff_rc",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "radial cutoff type",
-      "dtypeStr": "C",
-      "name": "soap_radial_cutoff_type",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "2l1 norm spectrum",
-      "dtypeStr": "b",
-      "name": "soap_spectrum_2l1_norm",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "global spectrum",
-      "dtypeStr": "b",
-      "name": "soap_spectrum_global",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "gradients in specturm",
-      "dtypeStr": "b",
-      "name": "soap_spectrum_gradients",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "Type list",
-      "dtypeStr": "C",
-      "name": "soap_type_list",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "A unique string idenfiying the force field defined in this section. Strategies to define it are discussed in the [topology\\_force\\_field\\_name](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/topology-force-field-name).",
-      "dtypeStr": "C",
-      "name": "topology_force_field_name",
-      "shape": [],
-      "superNames": [
-        "section_topology"
-      ]
-    }, {
-      "description": "Reference to the topology used for this system; if not given, the trivial topology should be assumed.",
-      "dtypeStr": "r",
-      "name": "topology_ref",
-      "referencedSections": [
-        "section_topology"
-      ],
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Transition dipole moments.",
-      "dtypeStr": "f",
-      "name": "transition_dipole_moments",
-      "shape": [
-        "number_of_excited_states",
-        3
-      ],
-      "superNames": [
-        "section_excited_states"
-      ]
-    }]
-}
diff --git a/gulpparser/gulp.nomadmetainfo.json b/gulpparser/gulp.nomadmetainfo.json
deleted file mode 100644
index 6172525af0b592907357594e218552f7c3ea25e3..0000000000000000000000000000000000000000
--- a/gulpparser/gulp.nomadmetainfo.json
+++ /dev/null
@@ -1,481 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the gulp parser.  All names are expected to start with x_gulp_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "Patterson group",
-      "dtypeStr": "C",
-      "name": "x_gulp_patterson_group",
-      "shape": [],
-      "superNames": [ "section_system" ]
-  }, {
-      "description": "Space group",
-      "dtypeStr": "C",
-      "name": "x_gulp_space_group",
-      "shape": [],
-      "superNames": [ "section_system" ]
-  }, {
-      "description": "Title of GULP calculation",
-      "dtypeStr": "C",
-      "name": "x_gulp_title",
-      "shape": [],
-      "superNames": [ "section_run" ]
-  }, {
-      "description": "GULP chemical formula",
-      "dtypeStr": "C",
-      "name": "x_gulp_formula",
-      "shape": [],
-      "superNames": [ "section_system" ]
-  }, {
-      "description": "Number of species in GULP",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gulp_number_of_species",
-      "shape": [],
-      "superNames": [ "section_method" ]
-  }, {
-      "description": "Number of species in GULP",
-      "dtypeStr": "f",
-      "name": "x_gulp_species_charge",
-      "shape": [ "x_gulp_number_of_species" ],
-      "superNames": [ "section_method" ]
-  }, {
-      "description": "GULP calculation mode input variable",
-      "dtypeStr": "C",
-      "name": "x_gulp_main_keyword",
-      "shape": [],
-      "superNames": [ "x_gulp_section_main_keyword" ]
-  }, {
-      "description": "Section for GULP calculation mode input variable",
-      "kindStr": "type_section",
-      "name": "x_gulp_section_main_keyword",
-      "shape": [],
-      "repeats": true,
-      "superNames": [ "section_run" ]
-  }, {
-      "description": "Section for GULP force field specification",
-      "kindStr": "type_section",
-      "name": "x_gulp_section_forcefield",
-      "shape": [],
-      "repeats": true,
-      "superNames": [ "section_method" ]
-  }, {
-      "description": "GULP force field species 1",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_species_1",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field species 2",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_species_2",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field species 3",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_species_3",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field species 4",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_species_4",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field speciestype 1",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_speciestype_1",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field speciestype 2",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_speciestype_2",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field speciestype 3",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_speciestype_3",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field speciestype 4",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_speciestype_4",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field potential name",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_potential_name",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field parameter A",
-      "dtypeStr": "f",
-      "name": "x_gulp_forcefield_parameter_a",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field parameter B",
-      "dtypeStr": "f",
-      "name": "x_gulp_forcefield_parameter_b",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field parameter C",
-      "dtypeStr": "f",
-      "name": "x_gulp_forcefield_parameter_c",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field parameter D",
-      "dtypeStr": "f",
-      "name": "x_gulp_forcefield_parameter_d",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field cutoff min (can also be a string like 3Bond for some reason)",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_cutoff_min",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field cutoff max",
-      "dtypeStr": "f",
-      "name": "x_gulp_forcefield_cutoff_max",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP 3-body force field parameter 1",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_threebody_1",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP 3-body force field parameter 2",
-      "dtypeStr": "f",
-      "name": "x_gulp_forcefield_threebody_2",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP 3-body force field parameter 3",
-      "dtypeStr": "f",
-      "name": "x_gulp_forcefield_threebody_3",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP 3-body force field parameter theta",
-      "dtypeStr": "f",
-      "name": "x_gulp_forcefield_threebody_theta",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP 4-body force field parameter force constant",
-      "dtypeStr": "f",
-      "name": "x_gulp_forcefield_fourbody_force_constant",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP 4-body force field parameter sign",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_fourbody_sign",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP 4-body force field parameter phase",
-      "dtypeStr": "f",
-      "name": "x_gulp_forcefield_fourbody_phase",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP 4-body force field parameter phi0",
-      "dtypeStr": "f",
-      "name": "x_gulp_forcefield_fourbody_phi0",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP energy term for attachment_energy",
-      "name": "x_gulp_energy_attachment_energy",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for attachment_energy_unit",
-      "name": "x_gulp_energy_attachment_energy_unit",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for bond_order_potentials",
-      "name": "x_gulp_energy_bond_order_potentials",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for brenner_potentials",
-      "name": "x_gulp_energy_brenner_potentials",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for bulk_energy",
-      "name": "x_gulp_energy_bulk_energy",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for dispersion_real_recip",
-      "name": "x_gulp_energy_dispersion_real_recip",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for electric_field_times_distance",
-      "name": "x_gulp_energy_electric_field_times_distance",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for energy_shift",
-      "name": "x_gulp_energy_energy_shift",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for four_body_potentials",
-      "name": "x_gulp_energy_four_body_potentials",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for improper_torsions",
-      "name": "x_gulp_energy_improper_torsions",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for interatomic_potentials",
-      "name": "x_gulp_energy_interatomic_potentials",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for many_body_potentials",
-      "name": "x_gulp_energy_many_body_potentials",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for monopole_monopole_real",
-      "name": "x_gulp_energy_monopole_monopole_real",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for monopole_monopole_recip",
-      "name": "x_gulp_energy_monopole_monopole_recip",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for monopole_monopole_total",
-      "name": "x_gulp_energy_monopole_monopole_total",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for neutralising_energy",
-      "name": "x_gulp_energy_neutralising_energy",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for non_primitive_unit_cell",
-      "name": "x_gulp_energy_non_primitive_unit_cell",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for out_of_plane_potentials",
-      "name": "x_gulp_energy_out_of_plane_potentials",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for primitive_unit_cell",
-      "name": "x_gulp_energy_primitive_unit_cell",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for reaxff_force_field",
-      "name": "x_gulp_energy_reaxff_force_field",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for region_1_2_interaction",
-      "name": "x_gulp_energy_region_1_2_interaction",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for region_2_2_interaction",
-      "name": "x_gulp_energy_region_2_2_interaction",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for self_energy_eem_qeq_sm",
-      "name": "x_gulp_energy_self_energy_eem_qeq_sm",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for sm_coulomb_correction",
-      "name": "x_gulp_energy_sm_coulomb_correction",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for solvation_energy",
-      "name": "x_gulp_energy_solvation_energy",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for three_body_potentials",
-      "name": "x_gulp_energy_three_body_potentials",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for total_lattice_energy",
-      "name": "x_gulp_energy_total_lattice_energy",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP molecular dynamics time",
-      "name": "x_gulp_md_time",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP molecular dynamics kinetic energy",
-      "name": "x_gulp_md_kinetic_energy",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP molecular dynamics potential energy",
-      "name": "x_gulp_md_potential_energy",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP molecular dynamics total energy",
-      "name": "x_gulp_md_total_energy",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP molecular dynamics temperature",
-      "name": "x_gulp_md_temperature",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP molecular dynamics pressure",
-      "name": "x_gulp_md_pressure",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_cell_alpha",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_cell_beta",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_cell_gamma",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_cell_a",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_cell_b",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_cell_c",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_prim_cell_alpha",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_prim_cell_beta",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_prim_cell_gamma",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_prim_cell_a",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_prim_cell_b",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_prim_cell_c",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_pbc",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "i",
-    "shape": []
-  }]
-}
diff --git a/gulpparser/main.py b/gulpparser/main.py
index ed888329072afc58fd5c182c4edec7eda0a6c9ed..a57c2d6f7b01edd05dee549015629cda6fd0c46b 100644
--- a/gulpparser/main.py
+++ b/gulpparser/main.py
@@ -109,8 +109,7 @@ def get_gulp_energy_sm():
               subMatchers=sms)
 
 import nomad_meta_info
-# metaInfoPath = os.path.normpath(os.path.join(os.path.dirname(os.path.abspath(nomad_meta_info.__file__)), "gulp.nomadmetainfo.json"))
-metaInfoPath = os.path.normpath(os.path.join(os.path.dirname(os.path.abspath(__file__)), "nomad_meta_info/gulp.nomadmetainfo.json"))
+metaInfoPath = os.path.normpath(os.path.join(os.path.dirname(os.path.abspath(nomad_meta_info.__file__)), "gulp.nomadmetainfo.json"))
 metaInfoEnv, warnings = loadJsonFile(filePath = metaInfoPath, dependencyLoader = None, extraArgsHandling = InfoKindEl.ADD_EXTRA_ARGS, uri = None)
 parser_info = {'name': 'gulp-parser', 'version': '1.0'}
 
diff --git a/gulpparser/nomad_meta_info/__init__.py b/gulpparser/nomad_meta_info/__init__.py
deleted file mode 100644
index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..0000000000000000000000000000000000000000
diff --git a/gulpparser/nomad_meta_info/abinit.autogenerated.nomadmetainfo.json b/gulpparser/nomad_meta_info/abinit.autogenerated.nomadmetainfo.json
deleted file mode 100644
index 081bee27e0274f84c87667e2a8502d49adcc6670..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/abinit.autogenerated.nomadmetainfo.json
+++ /dev/null
@@ -1,6880 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "autogenerated nomad meta info for the ABINIT parser",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "ABINIT variable ACCURACY",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_accuracy",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable CELL lattice vector scaling",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_acell",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "units": "bohr",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable ADiabatic Path-Integral Molecular Dynamics",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_adpimd",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable ADiabatic Path-Integral Molecular Dynamics: GAMMA factor",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_adpimd_gamma",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable ALGorithm for generating ALCHemical pseudopotentials",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_algalch",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_ntypalch"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Atomic Mass Units",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_amu",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_ntypat"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable ANGles in DEGrees",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_angdeg",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Acoustic Sum Rule",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_asr",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable ATomic potential (V) energy SHIFTs",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_atvshift",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_natom",
-        "x_abinit_var_nsppol",
-        "x_abinit_var_natvshift"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable AUTOmatisation of the PARALlelism",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_autoparal",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable evaluate the Adler-Wiser expression of $\\chi^{0}_{KS}$ assuming Time-Reversal",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_awtr",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable BAND Per Processor",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_bandpp",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable BanD limits for BERRY phase",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_bdberry",
-      "repeats": false,
-      "shape": [
-        4
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable BanD for second-order EIGenvalues from Response-Function",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_bdeigrf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable BanDs for GW calculation",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_bdgw",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_nsppol",
-        "x_abinit_var_nkptgw",
-        2
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable BERRY phase OPTions",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_berryopt",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable BERRY SAVe",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_berrysav",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable BERRY phase : multiple STEP",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_berrystep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable finite B FIELD calculation",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_bfield",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Barostat MASS",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_bmass",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable BOX CENTER",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_boxcenter",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable BOX CUT-off MINimum",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_boxcutmin",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable BRaVais LaTTice type",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_brvltt",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Bethe-Salpeter ALGORITHM",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_bs_algorithm",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Bethe-Salpeter CALCulation TYPE",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_bs_calctype",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Bethe-Salpeter COULOMB TERM",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_bs_coulomb_term",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Bethe-Salpeter COUPLING",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_bs_coupling",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Bethe-Salpeter Electron-Hole CUTOFF",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_bs_eh_cutoff",
-      "repeats": false,
-      "shape": [
-        2
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Bethe-Salpeter EXCHANGE TERM",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_bs_exchange_term",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Bethe-Salpeter FREQuency MESH",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_bs_freq_mesh",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Bethe-Salpeter HAYdock TERMinator",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_bs_hayd_term",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Bethe-Salpeter HAYDOCK Number of Iterations",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_bs_haydock_niter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Bethe-Salpeter HAYDOCK TOLerance",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_bs_haydock_tol",
-      "repeats": false,
-      "shape": [
-        2
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Bethe-Salpeter INTERPolation K-point MULTiplication factors",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_bs_interp_kmult",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Bethe-Salpeter INTERPolation Method3 WIDTH",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_bs_interp_m3_width",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Bethe-Salpeter INTERPolation METHOD",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_bs_interp_method",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Bethe-Salpeter INTERPolation MODE",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_bs_interp_mode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Bethe-Salpeter INTERPolation PREParation",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_bs_interp_prep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Bethe-Salpeter INTERPolation Rohlfing & Louie NeighBour",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_bs_interp_rl_nb",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Bethe-Salpeter Lowest Occupied BAND",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_bs_loband",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_nsppol"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Bethe-Salpeter Number of States",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_bs_nstates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable BUIT-IN TEST number",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_builtintest",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable BoX CuT-off MINimum for the Double Grid (PAW)",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_bxctmindg",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Contour Deformation Custom Imaginary Frequencies",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_cd_customnimfrqs",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Contour Deformation Imaginary Frequency integration Method",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_cd_frqim_method",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Contour Deformation Full Grid in complex plane",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_cd_full_grid",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Contour Deformation tangent grid Halfway Frequency",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_cd_halfway_freq",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Contour Deformation Imaginary Frequencies",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_cd_imfrqs",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_cd_customnimfrqs"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Contour Deformation grid Maximum Frequency",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_cd_max_freq",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Contour Deformation grid calculate Subset of Frequencies",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_cd_subset_freq",
-      "repeats": false,
-      "shape": [
-        2
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Conjugate Gradient TYpe used for Hartree Fock exact exchange",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_cgtyphf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable CHARGE",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_charge",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable CHecK whether the user want to EXIT",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_chkexit",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable CHecK whether the cell is PRIMitive",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_chkprim",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable CHecK SYMmetry BREAKing",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_chksymbreak",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable CHarge NEUTrality treatment ",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_chneut",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Climbing-Image Nudged Elastic Band: STARTing iteration",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_cineb_start",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable CPU time limit in Hours",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_cpuh",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable CPU time limit in Minutes",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_cpum",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable CPU time limit in seconds",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_cpus",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 1: limits of ATomic POLarisations",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_d3e_pert1_atpol",
-      "repeats": false,
-      "shape": [
-        2
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 1: DIRections",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_d3e_pert1_dir",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 1: ELectric FielD",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_d3e_pert1_elfd",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 1: PHONons",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_d3e_pert1_phon",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 2: limits of ATomic POLarisations",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_d3e_pert2_atpol",
-      "repeats": false,
-      "shape": [
-        2
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 2: DIRections",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_d3e_pert2_dir",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 2: ELectric FielD",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_d3e_pert2_elfd",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 2: PHONons",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_d3e_pert2_phon",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 3: limits of ATomic POLarisations",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_d3e_pert3_atpol",
-      "repeats": false,
-      "shape": [
-        2
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 3: DIRections",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_d3e_pert3_dir",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 3: ELectric FielD",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_d3e_pert3_elfd",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 3: PHONons",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_d3e_pert3_phon",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable electric Displacement field DAMPing parameter",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_ddamp",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Derivative DatabBase: Number of Grid points for Q-PoinTs",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ddb_ngqpt",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable DELAY between trials to PERMUTE atoms",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_delayperm",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable DENSity and FORces PREDictor",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_densfor_pred",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable initial DENSity for each TYpe of atom",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_densty",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_ntypat"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Displacement FIELD",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_dfield",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable DFPT SCISSor operator",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_dfpt_sciss",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable DIElectric matrix Energy CUToff",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_diecut",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable DIElectric matrix GAP",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_diegap",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable DIElectric matrix LAMbda",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_dielam",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable model DIElectric screening LeNGth",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_dielng",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable model DIElectric MACroscopic constant",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_diemac",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable model DIElectric MIXing factor",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_diemix",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable model DIElectric MIXing factor for the MAGgnetization",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_diemixmag",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Direct Inversion in the Iterative Subspace MEMORY",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_diismemory",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable DILATation : MaXimal value",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_dilatmx",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable DIPole-DIPole interaction ",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_dipdip",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
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-        "max(x_abinit_var_nsppol, x_abinit_var_nspinor)",
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-      "description": "ABINIT variable Dynamical Mean Fied Theory: number of ITERation",
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-      "description": "ABINIT variable Dynamical Mean Fied Theory: MiXing parameter for the SelF energy",
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-      "shape": [],
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-      "superNames": [
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-      "description": "ABINIT variable Dynamical Mean Fied Theory: Number of frequency omega (W) in the LInear mesh",
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-      "description": "ABINIT variable Dynamical Mean Fied Theory: Number of frequency omega (W) in the log mesh",
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-      "description": "ABINIT variable Dynamical Mean Fied Theory: Read Occupations (Non Diagonal)",
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-      "shape": [],
-      "superNames": [
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-      "description": "ABINIT variable Dynamical Mean Fied Theory: Read SeLF energy",
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-      "repeats": false,
-      "shape": [],
-      "superNames": [
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-      "description": "ABINIT variable Dynamical Mean Fied Theory: choice of SOLVer",
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-      "superNames": [
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-      "description": "ABINIT variable Dynamical Mean Fied Theory: t2g orbitals",
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-      "superNames": [
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-      "description": "ABINIT variable Dynamical Mean Fied Theory: Tolerance on Local Charge for convergence of the DMFT loop",
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-      "repeats": false,
-      "shape": [],
-      "superNames": [
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-      "description": "ABINIT variable Dynamical Mean Field Theory: BAND: Final",
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-      "shape": [],
-      "superNames": [
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-      "description": "ABINIT variable Dynamical Mean Field Theory: BAND: Initial",
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-      "superNames": [
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-      "description": "ABINIT variable Dynamical Mean Fied Theory: CHECKs",
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-      "superNames": [
-        "x_abinit_var"
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-    }, {
-      "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo basis",
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-      "shape": [],
-      "superNames": [
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-      "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo check",
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-      "name": "x_abinit_var_dmftctqmc_check",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
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-    }, {
-      "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo CORRelations",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_dmftctqmc_correl",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
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-    }, {
-      "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo Global MOVEs",
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-      "repeats": false,
-      "shape": [],
-      "superNames": [
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-    }, {
-      "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo GReeNs NoiSe",
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-      "name": "x_abinit_var_dmftctqmc_grnns",
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-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
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-      "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo MEASurements",
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-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
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-    }, {
-      "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo MOVie",
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-      "name": "x_abinit_var_dmftctqmc_mov",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
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-      "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo MARKov Analysis",
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-      "superNames": [
-        "x_abinit_var"
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-    }, {
-      "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo perturbation ORDER",
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-      "name": "x_abinit_var_dmftctqmc_order",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
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-    }, {
-      "description": "ABINIT variable Dynamical Mean Fied Theory: Quantum Monte Carlo time sLices",
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-      "name": "x_abinit_var_dmftqmc_l",
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-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Dynamical Mean Fied Theory: Quantum Monte Carlo sweeps",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_dmftqmc_n",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Dynamical Mean Fied Theory: Quantum Monte Carlo seed",
-      "dtypeStr": "i",
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-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Dynamical Mean Fied Theory: Quantum Monte Carlo THERMalization",
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-      "name": "x_abinit_var_dmftqmc_therm",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable DOS Delta in Energy",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_dosdeltae",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Delta Time for IONs",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_dtion",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable DYNamics of the IMAGE",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_dynimage",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_nimage"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Energy CUToff",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_ecut",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
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-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
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-      "description": "ABINIT variable Energy CUT-off for SIGma eXchange",
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-      "name": "x_abinit_var_ecutsigx",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
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-      "description": "ABINIT variable Energy CUToff SMearing",
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-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
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-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
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-    }, {
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-      "dtypeStr": "f",
-      "name": "x_abinit_var_effmass",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Electric FIELD",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_efield",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable EFfective MASs",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_efmas",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable EFfective MASs, BANDS to be treated.",
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-      "name": "x_abinit_var_efmas_bands",
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-      "shape": [
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-        2
-      ],
-      "superNames": [
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-      ]
-    }, {
-      "description": "ABINIT variable EFfective MASs, CALCulate along DIRectionS",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_efmas_calc_dirs",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable EFfective MASs, activate DEGenerate formalism",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_efmas_deg",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable EFfective MASs, DEGeneracy TOLerance",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_efmas_deg_tol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable EFfective MASs, DIMension of the effective mass tensor",
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-      "name": "x_abinit_var_efmas_dim",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable EFfective MASs, DIRectionS to be calculated",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_efmas_dirs",
-      "repeats": false,
-      "shape": [
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-        "3 or 2"
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-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable EFfective MASs, Number of DIRectionS",
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-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable EFfective MASs, Number of points for integration w/r to THETA",
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-      "name": "x_abinit_var_efmas_ntheta",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable ELectron-PHonon interaction at 2nd order : IMAGina y shoft of the DENominator",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_elph2_imagden",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable ENergy UNITs",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_enunit",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Electron-PHonon: EXTRA ELectrons",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_eph_extrael",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Electron-PHonon: Fermi Energy",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_eph_fermie",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Electron-Phonon: Fermi Surface Energy WINdow",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_eph_fsewin",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Electron-PHonon: Fermi surface SMEARing",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_eph_fsmear",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Electron-Phonon: INTegration METHod",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_eph_intmeth",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable MU STAR",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_eph_mustar",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of Grid Q-Points in FINE grid.",
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-      "shape": [
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-      ],
-      "superNames": [
-        "x_abinit_var"
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-    }, {
-      "description": "ABINIT variable Energy SHIFT",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_eshift",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Eigenvalue SMEARing",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_esmear",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
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-    }, {
-      "description": "ABINIT variable EXCHange MIXing",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_exchmix",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable EXCHange N2 and N3 Dimensions",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_exchn2n3d",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable flag - EXTRAPolation of the Wave-Functions",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_extrapwf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable F4 Over F2 ratio of Slater integrals",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_f4of2_sla",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable F6 Over F2 ratio of Slater integrals",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_f6of2_sla",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Factor for the number of BANDs",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_fband",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable FERMI Energy for printing the NESTing function",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_fermie_nest",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Fast Fourier Transform ALGorithm",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_fftalg",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Fast Fourier Transform CACHE size",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_fftcache",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable FFT for GW calculation",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_fftgw",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable FREQuencies along the IMaginary axis ALPHA parameter",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_freqim_alpha",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable FREQuencies along the Real axis MAXimum",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_freqremax",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable FREQuencies along the Real axis MINimum",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_freqremin",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable FREQuencies for the SPectral function MAXimum",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_freqspmax",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable FREQuencies for the SPectral function MINimum",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_freqspmin",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable internal FRICTION coefficient",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_friction",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable FReeZe FERMI energy",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_frzfermi",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Forces to (X) CARTesian coordinates FACTOR",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_fxcartfactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Genetic Algorithm selection",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ga_algor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Genetic Algorithm FITNESS function selection",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ga_fitness",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Genetic Algorithm Number of RULES",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ga_n_rules",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Genetic Algorithm OPTIMAL PERCENT",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_ga_opt_percent",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Genetic Algorithm RULES",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ga_rules",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GENerator of the translation for Anti-FerroMagnetic space group",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_genafm",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GET the first-order density from _DEN file",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_get1den",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GET the first-order wavefunctions from _1WF file ",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_get1wf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GET the Bethe-Salpeter COUPling block from ...",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_getbscoup",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GET the Bethe-Salpeter EIGenstates from ...",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_getbseig",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GET the Bethe-Salpeter RESOnant block from ...",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_getbsreso",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GET CELL parameters from ...",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_getcell",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GET the DDB from ...",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_getddb",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GET the ddk wavefunctions from _1WF file",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_getddk",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GET the DENsity from ...",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_getden",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GET the GAMma phonon data EIG2NKQ from dataset",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_getgam_eig2nkq",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GET the Haydock restart file from ...",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gethaydock",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GET OCC parameters from ...",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_getocc",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GET QuasiParticle Structure",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_getqps",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GET SCReening (the inverse dielectric matrix) from ...",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_getscr",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GET SUSCEPtibility (the irreducible polarizability) from ...",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_getsuscep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GET VEL from ...",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_getvel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer that governs the ReaDing of _1WF files ",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_getwfk",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GET the fine grid wavefunctions from _WFK file",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_getwfkfine",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GET the wavefunctions from _WFQ file ",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_getwfq",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GET XCART from ...",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_getxcart",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GET XRED from ...",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_getxred",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Geometry Optimization PRECONditioner equations",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_goprecon",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Geometry Optimization PREconditioner PaRaMeters equations",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_goprecprm",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GPU: choice of DEVICES on one node",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gpu_devices",
-      "repeats": false,
-      "shape": [
-        5
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GPU (Cuda): LINear ALGebra LIMIT",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gpu_linalg_limit",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GW CUSTOM SPectral FREQuencies",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gw_customnfreqsp",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GW SPectral FREQuencies",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_gw_freqsp",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_gw_customnfreqsp"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Contour Deformation Imaginary Frequencies Inverse Z Grid",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gw_frqim_inzgrid",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Contour Deformation Real Frequencies Inverse Z Grid",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gw_frqre_inzgrid",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Contour Deformation Use Tangent Grid",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gw_frqre_tangrid",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Invalid Frequency for Hybertsen-Louie PPM",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gw_invalid_freq",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GW, Number of Q-points for the Long Wave-Length Limit",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gw_nqlwl",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GW Number of self-consistent STEPS",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gw_nstep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GW, Q-points for the Long Wave-Length Limit",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_gw_qlwl",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_gw_nqlwl",
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GW Policy for K-point and Bands selection",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gw_qprange",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GW, Self-Consistency TYPE",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gw_sctype",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GW, treatment of the ...",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gw_sigxcore",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GW TOLerance on the DiFference of the EIGenvalues",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_gw_toldfeig",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GW CALCulation TYPe",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gwcalctyp",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GW COMPletness",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gwcomp",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GW Energy for COMPletness",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_gwencomp",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GW Gamma",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gwgamma",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GWLS BAND INDEX",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gwls_band_index",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GWLS CORRELATION",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gwls_correlation",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GWLS dielectric model",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gwls_dielectric_model",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GWLS exact EXCHANGE",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gwls_exchange",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GWLS FIRST SEED vector",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gwls_first_seed",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GWLS KMAX for the ANALYTIC term",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gwls_kmax_analytic",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GWLS KMAX for the COMPLEMENT space.",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gwls_kmax_complement",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GWLS KMAX for the NUMERIC term",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gwls_kmax_numeric",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GWLS KMAX for the calculation of the POLES residue",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gwls_kmax_poles",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GWLS LIST of the PROJection FREQuencies",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_gwls_list_proj_freq",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_gwls_n_proj_freq"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GWLS model parameter",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_gwls_model_parameter",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GWLS Number of PROJection FREQuencies",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gwls_n_proj_freq",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GWLS Number of PoinTs to use for the GAUSSian QUADrature ",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gwls_npt_gauss_quad",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GWLS Number of SEED vectorS",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gwls_nseeds",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GWLS PRINT level for DEBUGging",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gwls_print_debug",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GWLS RECYCLE",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gwls_recycle",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GWLS second model parameter",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_gwls_second_model_parameter",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GWLS Kmax",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gwls_sternheimer_kmax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GW MEMory",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gwmem",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GW PARAllelization level",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gwpara",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable GW RPA CORRelation energy",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_gwrpacorr",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Indices of AToms in CONstraint equations",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_iatcon",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_nconeq",
-        "x_abinit_var_natcon"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Indices of AToms that are FIXed ",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_iatfix",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_natfix"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Indices of AToms that are FIXed along the X direction",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_iatfixx",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_natfixx"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Indices of AToms that are FIXed along the Y direction",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_iatfixy",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_natfixy"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Indices of AToms that are FIXed along the Z direction",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_iatfixz",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_natfixz"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Index for the ATomic SPHeres of the atom-projected density-of-states",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_iatsph",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_natsph"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer governing the internal use of BOXCUT - not a very good choice of variable name",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_iboxcut",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Coulomb TReaTMenT",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_icoulomb",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer that governs the CUT-off for COULomb interaction",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_icutcoul",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer for second-order EIGenvalues from Response-Function",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ieig2rf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable IMaGe MOVEs",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_imgmov",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable INCLude VKB",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_inclvkb",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable INTerpolation for eXchange-Correlation",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_intxc",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable IO MODE",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_iomode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable IONic MOVEs",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ionmov",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer for PReConditioning of ELectron response",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_iprcel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer for PReConditioner of Force Constants",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_iprcfc",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Index for QPoinT generation",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_iqpt",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer for the choice of the RANDOM number generator",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_irandom",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer that governs the ReaDing of 1st-order DEN file",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ird1den",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer that governs the ReaDing of _1WF files ",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ird1wf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer that governs the ReaDing of COUPling block",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_irdbscoup",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer that governs the ReaDing of BS_EIG file",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_irdbseig",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer that governs the ReaDing of RESOnant block",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_irdbsreso",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer that governs the ReaDing of DDB file",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_irdddb",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer that governs the ReaDing of DDK wavefunctions, in _1WF files",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_irdddk",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer that governs the ReaDing of DEN file",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_irdden",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer that governs the ReaDing of the HAYDOCK restart file",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_irdhaydock",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer that governs the ReaDing of QuasiParticle Structure",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_irdqps",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer that governs the ReaDing of the SCReening",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_irdscr",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer that governs the ReaDing of the SUSCEPtibility",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_irdsuscep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer that governs the ReaDing of _VDW files",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_irdvdw",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer that governs the ReaDing of _WFK files",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_irdwfk",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer that governs the ReaDing of the fine grid _WFK files",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_irdwfkfine",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer that governs the ReaDing of _WFQ files",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_irdwfq",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer for Self-Consistent-Field cycles",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_iscf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer for level of SECURity choice",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_isecur",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer governing the computation of STATic IMaGes",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_istatimg",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer for STATus file SHiFT",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_istatr",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer for STATus file SHiFT",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_istatshft",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer for choice of STorage of WaveFunction at each k point",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_istwfk",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_nkpt"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer for eXchange-Correlation choice",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ixc",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Integer for the eXchange-Correlation applied to the electron-POSITRON interaction",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ixcpositron",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable index -J- for DaTaSETs",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_jdtset",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_ndtset"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable include a JELLium SLAB in the cell",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_jellslab",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable electric/displacement FIELD DIRection",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_jfielddir",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable value of J for PAW+U",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_jpawu",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_ntypat"
-      ],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable K wavevectors for BERRY phase computation",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_kberry",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_nberry",
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable K - PoinTs",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_kpt",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_nkpt",
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable K PoinTs BOUNDarieS",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_kptbounds",
-      "repeats": false,
-      "shape": [
-        "abs(x_abinit_var_kptopt)+1)",
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable K-PoinTs for GW calculations",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_kptgw",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_nkptgw",
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable K - PoinTs NoRMalization",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_kptnrm",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable K-PoinTs re-Normalized and Shifted",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_kptns",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_nkpt",
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable KPoinTs OPTion",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_kptopt",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable K - PoinTs grid : Real space LATTice",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_kptrlatt",
-      "repeats": false,
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable K - PoinTs grid : Real space LENgth",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_kptrlen",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Kohn Sham Structure file FORMat",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_kssform",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable value of angular momentum L for EXact EXCHange",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_lexexch",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_ntypat"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable LOCAL ReaD WaveFunctions",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_localrdwf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable LOTF classic model for Glue model",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_lotf_classic",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable LOTF number of iterations",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_lotf_nitex",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable LOTF max number of neighbours",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_lotf_nneigx",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable LOTF version of MD algorithm",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_lotf_version",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable value of angular momentum L for PAW+U",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_lpawu",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_ntypat"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Macro variable that activates the determination of the U and J parameter (for the PAW+U calculations)",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_macro_uj",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable MAGnetization CONstraint LAMBDA parameter",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_magcon_lambda",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable turn MAGnetization CONstraint ON",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_magconon",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable MAXimum Number of CPUS",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_max_ncpus",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable MAXimum Electric field STEP",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_maxestep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable MAXimum Number of SYMetries",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_maxnsym",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Maximum number of BANDs",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_mband",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Many Body Perturbation Theory SCISSor operator",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_mbpt_sciss",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Model dielectric function, epsilon infinity",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_mdf_epsinf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Molecular Dynamics Temperatures",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_mdtemp",
-      "repeats": false,
-      "shape": [
-        2
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Molecular Dynamics WALL location",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_mdwall",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable MEMory TEST",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_mem_test",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Minimal Energy Path search: MaXimum allowed STEP size",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_mep_mxstep",
-      "repeats": false,
-      "shape": [],
-      "units": "bohr",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Minimal Energy Path ordinary differential equation SOLVER",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_mep_solver",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Maximum of nGFFT",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_mgfft",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Maximum of nGFFT for the Double Grid",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_mgfftdg",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable MIXing coefficients for ALCHemical potentials",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_mixalch",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_ntypalch",
-        "x_abinit_var_npspalch"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Maximum number of Plane Waves",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_mpw",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Maximum number of Q-space GRID points for pseudopotentials",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_mqgrid",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Maximum number of Q-wavevectors for the 1-dimensional GRID  for the Double Grid in PAW",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_mqgriddg",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of AToms in CONstraint equations",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_natcon",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_nconeq"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of Atoms that are FIXed",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_natfix",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of Atoms that are FIXed along the X direction",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_natfixx",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of Atoms that are FIXed along the Y direction",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_natfixy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of Atoms that are FIXed along the Z direction",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_natfixz",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of ATOMs",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_natom",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of AToms on which PAW+U is applied",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_natpawu",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of AToms ReaD",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_natrd",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of ATomic SPHeres for the atom-projected density-of-states",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_natsph",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of ATomic SPHeres for the l-projected density-of-states in EXTRA set",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_natsph_extra",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of ATomic potential (V) energy SHIFTs (per atom)",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_natvshift",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of BANDs",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nband",
-      "repeats": false,
-      "shape": ["x_abinit_var_nkpt","x_abinit_var_nsppol"],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of BANDs for Fock exact exchange",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nbandhf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of BANDs in the KSS file",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nbandkss",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of BanDs in a BLOCK",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nbdblock",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of BanDs for the BUFfer",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nbdbuf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of BERRY phase computations",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nberry",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Norm-Conserving, use XC Core-Correction in G-space",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nc_xccc_gspace",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of CONstraint EQuations",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nconeq",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable NetCdf TIME between output of molecular dynamics informations",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nctime",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of DIVisions of K lines",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ndivk",
-      "repeats": false,
-      "shape": [
-        "abs(x_abinit_var_kptopt)"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of DIVisions for the SMallest segment",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ndivsm",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of DaTaSETs",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ndtset",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of DYNamical IMAGEs",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ndynimage",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Nudged Elastic Band ALGOrithm",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_neb_algo",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Nudged Elastic Band: SPRING constant",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_neb_spring",
-      "repeats": false,
-      "shape": [
-        2
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of ELECTrons",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_nelect",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of FFT points",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nfft",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of FFT points for the Double Grid",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nfftdg",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of FREQuencies along the IMaginary axis",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nfreqim",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Nth FREQuencey Moment of the Imaginary part of the Dielectric Matrix",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nfreqmidm",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of FREQuencies along the REal axis",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nfreqre",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of FREQuencies for the SPectral function",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nfreqsp",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of Grid points for Fast Fourier Transform",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ngfft",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of Grid points for Fast Fourier Transform : Double Grid",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ngfftdg",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of Grid points for K PoinTs generation",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ngkpt",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of Grid pointsfor Q PoinTs generation",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ngqpt",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of IMAGEs",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nimage",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of K - Points",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nkpt",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of K-PoinTs for GW corrections",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nkptgw",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of K - Points for Fock exact exchange",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nkpthf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of LINE minimisations",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nline",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Non LOCal ALGorithm",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nloc_alg",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Non LOCal MEMOry",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nloc_mem",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of nose masses",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nnos",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of Non-Self Consistent LOops",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nnsclo",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of Non-Self Consistent LOops for Fock exact exchange",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nnsclohf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of OBJects",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nobj",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of OMEGA to evaluate the Spectral Function",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nomegasf",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of OMEGA(S) along the Imaginary axis",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nomegasi",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of OMEGA to evaluate the Sigma Real axis Derivative",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nomegasrd",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable NORMalize atomic PAW+U projector",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_normpawu",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_ntypat"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable NOSE thermostat INERTia factor",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_noseinert",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of mpi Processors used for ScaLapacK calls",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_np_slk",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of Processors at the BAND level",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_npband",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of Processors at the FFT level",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_npfft",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of Processors for Fock exact exchange",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nphf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of Processors at the IMAGE level",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_npimage",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of Processors at the K-Point Level",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_npkpt",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of Processors at the PERTurbation level",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nppert",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of PSeudoPotentials",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_npsp",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of PSeudoPotentials that are \"ALCHemical\"",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_npspalch",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of Processors at the SPINOR level",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_npspinor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of PULAY ITerations for SC mixing",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_npulayit",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of Particle VELocities",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_npvel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of PlaneWaves for EPSilon (the dielectric matrix)",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_npweps",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of PlaneWaves in the KSS file",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_npwkss",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of PlaneWaves for SIGma eXchange",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_npwsigx",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of PlaneWaves for WaveFunctioNs",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_npwwfn",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of Q - POINTs",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nqpt",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of Q-PoinTs for the Dielectric Matrix",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nqptdm",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable SCaling Function ORDER",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nscforder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of SHIFTs for K point grids",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nshiftk",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of SHIFTs for Q point grids",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nshiftq",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of SPin-DENsity components",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nspden",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of SPINORial components of the wavefunctions",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nspinor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of SPin POLarization",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nsppol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of (non-)self-consistent field STEPS",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nstep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of SYMmetry operations",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nsym",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of TIME steps",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ntime",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of TIME steps for IMAGE propagation",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ntimimage",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of TYPe of atoms that are \"ALCHemical\"",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ntypalch",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of TYPEs of atoms",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ntypat",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of TYPe of atoms that are \"PURe\"",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ntyppure",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable NUClear DIPole MOMents",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_nucdipmom",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_natom",
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Number of WaveFunctionS HISTory",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_nwfshist",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable OBJect A : list of AToms, OBJect B : list of AToms",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_objaat",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_objan"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable OBJect A : AXis, OBJect B : AXis",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_objaax",
-      "repeats": false,
-      "shape": [],
-      "units": "bohr",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable OBJect A : Number of atoms, OBJect B : Number of atoms",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_objan",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable OBJect A : Repetition Factors, OBJect B : Repetition Factors",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_objarf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable OBJect A : ROtations, OBJect B : ROtations",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_objaro",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable OBJect A : TRanslations, OBJect B : TRanslations",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_objatr",
-      "repeats": false,
-      "shape": [],
-      "units": "bohr",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable OBJect A : list of AToms, OBJect B : list of AToms",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_objbat",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable OBJect A : AXis, OBJect B : AXis",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_objbax",
-      "repeats": false,
-      "shape": [],
-      "units": "bohr",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable OBJect A : Number of atoms, OBJect B : Number of atoms",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_objbn",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable OBJect A : Repetition Factors, OBJect B : Repetition Factors",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_objbrf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable OBJect A : ROtations, OBJect B : ROtations",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_objbro",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable OBJect A : TRanslations, OBJect B : TRanslations",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_objbtr",
-      "repeats": false,
-      "shape": [],
-      "units": "bohr",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable OCCupation numbers",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_occ",
-      "repeats": false,
-      "shape": ["sum(x_abinit_var_nband)"],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable OCCupation OPTion",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_occopt",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable OMEGA to evaluate Sigma along the Imaginary axis D: MAXimal value",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_omegasimax",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable OMEGA to evaluate the Sigma Real axis Derivative : MAXimal value",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_omegasrdmax",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable OPTimize the CELL shape and dimensions",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_optcell",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable OPTions for the DRIVER",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_optdriver",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable OPTions for the calculation of FORCES",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_optforces",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable OPTion for the calculation of Non-Linear eXchange-Correlation Core Correction",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_optnlxccc",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable OPTion for the computation of STRess",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_optstress",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable ORThogonalisation ALGorithm",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ortalg",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAPI OPTion",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_papiopt",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable activate PARALelization over (paw) ATOMic sites",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_paral_atom",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable activate PARALelization over K-point, G-vectors and Bands",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_paral_kgb",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable activate PARALlelization over Response Function perturbations",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_paral_rf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW - use ComPleX rhoij OCCupancies",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawcpxocc",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW - add CROSS term in oscillator strengths",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawcross",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW - Energy CUToff for the Double Grid",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_pawecutdg",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW: print band structure in the FAT-BaND representation",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawfatbnd",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW - L angular momentum used to CUT the development in moments of the Densitites",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawlcutd",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW - maximum L used in the spherical part MIXing",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawlmix",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW - MIXing is done (or not) on the (fine) Double Grid",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawmixdg",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW - Flag for exact computation of gradients of NHAT density in eXchange-Correlation.",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawnhatxc",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW - Number of PHI angles used to discretize the sphere around each atom.",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawnphi",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW - Number of THETA angles used to discretize the sphere around each atom.",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawntheta",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW - only compute Non-Zero LM-moments of the contributions to the density from the spheres",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawnzlm",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW - OPTion for the MIXing of the spherical part",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawoptmix",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW - OPTion for the computation of the OSCillator matrix elements",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawoptosc",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW - spheres OVerLap allowed (in percentage)",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_pawovlp",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW print band",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawprt_b",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW print k-point",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawprt_k",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW: PRinT total physical electron DENsity",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawprtden",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW: PRinT partial DOS contributions",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawprtdos",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW: PRinT VOLume",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawprtvol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW: PRinT WaveFunctions",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawprtwf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW - option for SPiN-ORBit coupling",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawspnorb",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW - option for the STorage of G_l(r).YLM(r)",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawstgylm",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW - SUSceptibility, inclusion of HAT (compensation charge) contribution",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawsushat",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW+macro_UJ, ATom number",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawujat",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW+macro_UJ, sphere RADius",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_pawujrad",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW+macro_UJ, potential shift (V)",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_pawujv",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW - option for the USE of CPrj in memory (cprj=WF projected with NL projector)",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawusecp",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PAW - choice for eXchange-Correlation DEVelopment (spherical part)",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pawxcdev",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PHonon: INTegration METHod",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ph_intmeth",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PHonon: number of divisions for sampling the smallest segment",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ph_ndivsm",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PHonon: Number of Grid points for Q-PoinT mesh.",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ph_ngqpt",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PHonon: numer of Q-points defining the PATH",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ph_nqpath",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PHonons: Number of q-SHIFTs",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ph_nqshift",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Phonon: Q-PATH",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_ph_qpath",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_ph_nqpath",
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PHONONS: Q-SHIFTs for mesh.",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_ph_qshift",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_ph_nqshift",
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PHonon: SMEARing factor",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_ph_smear",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PHonons: frequency STEP.",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_ph_wstep",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Path Integral fictitious MASSes",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_pimass",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_ntypat"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Path Integral coordinate TRANSFORMation",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_pitransform",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Projected Local Orbital WANnier functions Initial BAND",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_plowan_bandf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Projected Local Orbital WANnier functions Initial BAND",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_plowan_bandi",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Projected Local Orbital WANnier functions COMPUTATION",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_plowan_compute",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Projected Local Orbital WANnier functions,  ATOM Index",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_plowan_iatom",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Projected Local Orbital WANnier functions,  Index of Translation.",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_plowan_it",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_plowan_nt",
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Projected Local Orbital WANnier functions,  L values to use for CALCulation",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_plowan_lcalc",
-      "repeats": false,
-      "shape": [
-        "sum(x_abinit_var_plowan_nbl)"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Projected Local Orbital WANnier functions, Number of ATOMs",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_plowan_natom",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Projected Local Orbital WANnier functions,  NumBer of L values",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_plowan_nbl",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_plowan_natom"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Projected Local Orbital WANnier functions,  Number of Translation on which the real space values ofenergy are computed",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_plowan_nt",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Projected Local Orbital WANnier functions,  PROJectors values to use for CALCulation",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_plowan_projcalc",
-      "repeats": false,
-      "shape": [
-        "sum(x_abinit_var_plowan_nbl)"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Projected Local Orbital WANnier functions,  activate REAL SPACE calculation.",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_plowan_realspace",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable POLarization for Centrosymmetric geometry",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_polcen",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable POSitron computation of DOPPLER broadening",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_posdoppler",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable POSITRON calculation",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_positron",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable POSitron calculation: max. Number of STEPs for the two-component DFT",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_posnstep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable POSitron calculation: OCCupation number for the positron",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_posocc",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable POSITRON calculation: TOLerance on the DiFference of total Energy",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_postoldfe",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable POSitron calculation: TOLerance on the DiFference of Forces",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_postoldff",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Plasmon Pole Model FReQuency",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_ppmfrq",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Plasmon Pole MODEL",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ppmodel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PREPAre Non-Linear response calculation",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prepanl",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PREPAre GKK calculation",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prepgkk",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PREPare Self-Consistent PHONon calculation",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prepscphon",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT 1-DiMensional potential and density",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prt1dm",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT by ATom LIST of ATom",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtatlist",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT Band-By-Band decomposition",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtbbb",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT output for BoLTZTRaP code",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtbltztrp",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT Crystallographic Information File",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtcif",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT the DENsity",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtden",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT integral of DENsity inside atomic SPHeres",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtdensph",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT DIPOLE",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtdipole",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT the Density Of States",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtdos",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT the Density Of States with M decomposition",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtdosm",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRint Electric Field Gradient",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtefg",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT EIGenenergies",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prteig",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT Electron Localization Function (ELF)",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtelf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT Fermi Contact term",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtfc",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT Fermi SURFace file",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtfsurf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT the Gradient of electron DENsity",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtgden",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT the GEOmetry analysis",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtgeo",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT the GKK matrix elements file",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtgkk",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT the GSR file",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtgsr",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT the Kinetic energy DENsity",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtkden",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT the K-PoinTs sets",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtkpt",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT the Laplacian of electron DENsity",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtlden",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRint NABLA",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtnabla",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT NESTing function",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtnest",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT POSCAR file",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtposcar",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT V_XC",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtpot",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRint the PSPS file",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtpsps",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT the SPin CURrent density",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtspcur",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT the STM density",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtstm",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT the SUSCEPtibility file (the irreducible polarizability)",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtsuscep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT V CouLoMB",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtvclmb",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT Van Der Waals file",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtvdw",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT V_HArtree",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtvha",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT V_HXC",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtvhxc",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT VOLume",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtvol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT VOLume for IMaGes",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtvolimg",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT V_PSeudoPotential",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtvpsp",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT V_XC",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtvxc",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT WANT file",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtwant",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT the WaveFunction",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtwf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT Wavefunction file on the FULL mesh",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtwf_full",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PRinT an XML output",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_prtxml",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PoinT CHARGEs",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_ptcharge",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_ntypat"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable PoinT GROUP number for the MAgnetic space group",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ptgroupma",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Particle VELocity MAXimum",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_pvelmax",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Q thermostat mass",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_qmass",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_nnos"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Q-wavevector of the PERTurbation",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_qprtrb",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Q PoinT",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_qpt",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Q-PoinTs for the Dielectric Matrix",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_qptdm",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_nqptdm",
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Q-PoinT re-Normalized",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_qptn",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Q PoinTs NoRMalization",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_qptnrm",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable QPoinTs OPTion",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_qptopt",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Q - PoinTs grid : Real space LATTice",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_qptrlatt",
-      "repeats": false,
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable QUADrupole MOMents",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_quadmom",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_ntypat"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable RANDOM ATomic POSitions",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_random_atpos",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Radii of the ATomic SPHere(s)",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_ratsph",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_ntypat"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Radii of the ATomic SPHere(s) in the EXTRA set",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_ratsph_extra",
-      "repeats": false,
-      "shape": [],
-      "units": "bohr",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Radius of the CUT-off for coulomb interaction",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_rcut",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable RECursion - initial guess  of the FERMI Energy",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_recefermi",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable RECursion - Grid Ratio",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_recgratio",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable RECursion - Number of point for PATH integral calculations",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_recnpath",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable RECursion - Number of RECursions",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_recnrec",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable RECursion - TROTTer P parameter",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_recptrott",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable RECursion - CUTing Radius",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_recrcut",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable RECursion - TEST on Electron Gas",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_rectesteg",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable RECursion - TOLerance on the difference of electronic DENsity",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_rectolden",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable REDuced Displacement FIELD",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_red_dfield",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable REDuced Electric FIELD",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_red_efield",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable REDuced Electric FIELD BAR",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_red_efieldbar",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable RESTART from (X,F) history",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_restartxf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Response Function : 2nd Derivative of wavefunctions with respect to K",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_rf2_dkdk",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Response Function : Acoustic Sum Rule",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_rfasr",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Response Function : Acoustic Sum Rule",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_rfatpol",
-      "repeats": false,
-      "shape": [
-        2
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Response Function with respect to Derivative with respect to K",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_rfddk",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Response Function : DIRections",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_rfdir",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Response Function with respect to the ELectric FielD",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_rfelfd",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Response Function METHod",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_rfmeth",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Response Function with respect to PHONons",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_rfphon",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Response Function with respect to STRainS",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_rfstrs",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Response Function, USER-defined",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_rfuser",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable RHO QuasiParticle MIXing",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_rhoqpmix",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Real space PRIMitive translations",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_rprim",
-      "repeats": false,
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Real space PRIMitive translations, Dimensional",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_rprimd",
-      "repeats": false,
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable SCALE CARTesian coordinates",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_scalecart",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Self Consistent PHONon SUPERCELL",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_scphon_supercell",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Self Consistent PHONon TEMPerature",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_scphon_temp",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable SHIFT for K points",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_shiftk",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_nshiftk",
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable SHIFT for Q points",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_shiftq",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_nshiftq",
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable SIGN of PERMutation potential",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_signperm",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable jellium SLAB Wigner-Seitz RADius",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_slabwsrad",
-      "repeats": false,
-      "shape": [],
-      "units": "bohr",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable jellium SLAB BEGinning edge along the Z direction",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_slabzbeg",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable jellium SLAB ENDing edge along the Z direction",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_slabzend",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable SMeared DELTA function",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_smdelta",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Spin-Orbit treatment for each PSeudoPotential",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_so_psp",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_npsp"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable SPectral BROADening",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_spbroad",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable SPace Group : AXes ORientation",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_spgaxor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable SPace Group : ORIGin",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_spgorig",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable SPace GROUP number",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_spgroup",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable SPace GROUP number defining a MAgnetic space group",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_spgroupma",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable SPIN for AToms",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_spinat",
-      "repeats": false,
-      "shape": [
-        "min(x_abinit_var_natom,x_abinit_var_natrd)",
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable SPIN-MAGNetization TARGET",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_spinmagntarget",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable SPectral METHod",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_spmeth",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable SPin-ORBit SCaLing",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_spnorbscl",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Scanning Tunneling Microscopy BIAS voltage",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_stmbias",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable STRess FACTor",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_strfact",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable STRING method ALGOrithm",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_string_algo",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable STRess PRECONditioner",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_strprecon",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable STRess TARGET",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_strtarget",
-      "repeats": false,
-      "shape": [
-        6
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable SYMmetries, Anti-FerroMagnetic characteristics",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_symafm",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_nsym"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable SYMmetryze \\chi_o",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_symchi",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable SYMmetrize the DYNamical MATrix",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_symdynmat",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable SYMMORPHIc symmetry operations",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_symmorphi",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable SYMmetry in REaL space",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_symrel",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_nsym",
-        3,
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable SYMmetrization of SIGMA matrix elements",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_symsigma",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Time-Dependent dft : MAXimal kohn-sham ENErgy difference",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_td_maxene",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Time-Dependent dft : Maximal number of EXCITations",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_td_mexcit",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Thomas-Fermi KINetic energy FUNCtional",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_tfkinfunc",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Thomas-Fermi-Weizsacker: TOLerance on the DiFference of total Energy, for initialization steps",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_tfw_toldfe",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable TIMing OPTion",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_timopt",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable TaiL maximum Number of PReConditionner Conjugate Gradient iterations",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_tl_nprccg",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable TaiL expansion RADIUS",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_tl_radius",
-      "repeats": false,
-      "shape": [],
-      "units": "bohr",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Translation NON-Symmorphic vectors",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_tnons",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_nsym",
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable TOLerance on the DiFference of total Energy",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_toldfe",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable TOLerance on the DiFference of Forces",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_toldff",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable TOLerance on the mean total energy for IMaGes",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_tolimg",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable TOLerance on the MaXimal Difference in Energy",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_tolmxde",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable TOLerance on the MaXimal Force",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_tolmxf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable TOLerance on the Relative Difference of Eigenenergies",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_tolrde",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable TOLerance on the Relative diFference of Forces",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_tolrff",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable TOLERANCE for SYMmetries",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_tolsym",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable TOLerance on the potential V(r) ReSidual",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_tolvrs",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable TOLerance on WaveFunction squared Residual",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_tolwfr",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Temperature (PHYSical) of the ELectrons",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_tphysel",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Temperature of SMEARing",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_tsmear",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable TYPE of atoms",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_typat",
-      "repeats": false,
-      "shape": [
-        "min(x_abinit_var_natom,x_abinit_var_natrd)"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable calculation of the screened interaction U with the Constrained RPA method",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ucrpa",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable For the calculation of U with the Constrained RPA method, gives correlated BANDS",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_ucrpa_bands",
-      "repeats": false,
-      "shape": [
-        2
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable For the calculation of U with the Constrained RPA method, gives energy WINDOW",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_ucrpa_window",
-      "repeats": false,
-      "shape": [
-        2
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Upper limit on DaTa SETs",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_udtset",
-      "repeats": false,
-      "shape": [
-        2
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable value of U for PAW+U",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_upawu",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_ntypat"
-      ],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USE the GEMM routine for the application of the NON-Local OPerator",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_use_gemm_nonlop",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable activate USE of GPU accelerators with CUDA (nvidia)",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_use_gpu_cuda",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USE NON-SCF calculation of GKK matrix elements (electron phonon)",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_use_nonscf_gkk",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USE ScaLapacK",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_use_slk",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USE of an initial Density MATrix in Paw+U",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_usedmatpu",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USE Dynamical Mean Field Theory",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_usedmft",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USE of EXact EXCHange",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_useexexch",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USE FOCK exact exchange",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_usefock",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USE Kinetic energy DENsity",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_usekden",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USE Projector Augmented Waves method",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_usepaw",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USE PAW+U (spherical part)",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_usepawu",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USE POTential ZERO",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_usepotzero",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USE RECursion",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_userec",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USER Integer variable A",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_useria",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USER Integer variable B",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_userib",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USER Integer variable C",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_useric",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USER Integer variable D",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_userid",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USER Integer variable E",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_userie",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USER Real variable A",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_userra",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USER Real variable B",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_userrb",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USER Real variable C",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_userrc",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USER Real variable D",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_userrd",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USER Real variable E",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_userre",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Use WaVeLet basis set",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_usewvl",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USE eXchange-Correlation with NHAT (compensation charge density)",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_usexcnhat",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable USE YLM (the spherical harmonics)",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_useylm",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable VACancies LiST",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_vaclst",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_vacnum"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable VACancies NUMber",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_vacnum",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable VACUUM identification",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_vacuum",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable VACuum WIDTH",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vacwidth",
-      "repeats": false,
-      "shape": [],
-      "units": "bohr",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable V (potential) CUT-off GEOmetry",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vcutgeo",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vdW-DF MINimum Angular CUT-off",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vdw_df_acutmin",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vdW-DF RATIO between the highest andlowest Angle.",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vdw_df_aratio",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vdW-DF MAXimum Angular Delta",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vdw_df_damax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vdW-DF MINimum Angular Delta",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vdw_df_damin",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vdW-DF D-mesh CUT-off",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vdw_df_dcut",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vdW-DF RATIO between the highest andlowest D.",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vdw_df_dratio",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vdW-DF SOFTening distance.",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vdw_df_dsoft",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vdW-DF K-space CUT-off",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vdw_df_gcut",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vdW-DF Number of D-mesh PoinTS",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_vdw_df_ndpts",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vdW-DF Number of G-mesh PoinTS",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_vdw_df_ngpts",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vdW-DF Number of Q-mesh PoinTS",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_vdw_df_nqpts",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vdW-DF Number of R-PoinTS",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_vdw_df_nrpts",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vdW-DF Number of SMOOTHening iterations",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_vdw_df_nsmooth",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vdW-DF SOFTening PHI value.",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vdw_df_phisoft",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vdW-DF Q-mesh CUT-off",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vdw_df_qcut",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vdW-DF RATIO between highest andlowest Q",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vdw_df_qratio",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vdW-DF Real-space CUT-off",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vdw_df_rcut",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vdW-DF SOFTening radius.",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vdw_df_rsoft",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vdW-DF energy calculation threshold",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vdw_df_threshold",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vdW-DF global TOLERANCE.",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vdw_df_tolerance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vdW-DF tweaks.",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_vdw_df_tweaks",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vdW-DF Zab parameter",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vdw_df_zab",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable van der Waals Number of interacting FRAGments",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_vdw_nfrag",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Van Der Waals correction from Wannier functions in SUPERCELL",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_vdw_supercell",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable van der Waals TOLerance",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vdw_tol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable van der Waals TOLerance for 3-Body Term",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vdw_tol_3bt",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable van der Waals TYPe of FRAGment",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_vdw_typfrag",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_natom"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable van der Waals eXchange-Correlation functional",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_vdw_xc",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable VELocity",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vel",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_natom",
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable VELocity of the CELL parameters",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vel_cell",
-      "repeats": false,
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable VIScosity",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vis",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable potential -V- for the PeRTuRBation",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_vprtrb",
-      "repeats": false,
-      "shape": [
-        2
-      ],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Wannier90- INItial PROJections",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_w90iniprj",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Wannier90- PRINT UNKp.s file",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_w90prtunk",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable WaveFunction OPTimisation ALGorithm",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_wfoptalg",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable WeighTs for AToms in CONstraint equations",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_wtatcon",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_nconeq",
-        "x_abinit_var_natcon",
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable WeighTs for K points",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_wtk",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_nkpt"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable WeighTs for the current Q-points",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_wtq",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable WaVeLet BigDFT Comparison",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_wvl_bigdft_comp",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable WaVeLet Coarse grid Radius MULTiplier",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_wvl_crmult",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable WaVeLet Fine grid Radius MULTiplier",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_wvl_frmult",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable WaVeLet H step GRID",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_wvl_hgrid",
-      "repeats": false,
-      "shape": [],
-      "units": "bohr",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable WaVeLet Number of GAUSSians",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_wvl_ngauss",
-      "repeats": false,
-      "shape": [
-        2
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable WaVeLet maximum Number of PReConditionner Conjugate Gradient iterations",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_wvl_nprccg",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vectors (X) of atom positions in cartesian coordinates -length in ANGSTrom-",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_xangst",
-      "repeats": false,
-      "shape": [
-        "min(x_abinit_var_natom,x_abinit_var_natrd)",
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable eXchange-Correlation - DENsity POSitivity value",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_xc_denpos",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Value of the c parameter in the eXchange-Correlation TB09 functional",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_xc_tb09_c",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vectors (X) of atom positions in CARTesian coordinates",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_xcart",
-      "repeats": false,
-      "shape": [
-        "min(x_abinit_var_natom,x_abinit_var_natrd)",
-        3
-      ],
-      "units": "bohr",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable eXchange Correlation functional level",
-      "dtypeStr": "i",
-      "name": "x_abinit_var_xclevel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable vectors (X) of atom positions in REDuced coordinates",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_xred",
-      "repeats": false,
-      "shape": [
-        "min(x_abinit_var_natom,x_abinit_var_natrd)",
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable X(position) in REDuced coordinates of the SPHeres for dos projection in the EXTRA set",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_xredsph_extra",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_natsph_extra",
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable XYZ FILE input for geometry",
-      "dtypeStr": "C",
-      "name": "x_abinit_var_xyzfile",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Z-CUT",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_zcut",
-      "repeats": false,
-      "shape": [],
-      "units": "hartree",
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable ZEEMAN FIELD",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_zeemanfield",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable Z (charge) of the IONs for the different TYPes of AToms",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_ziontypat",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_ntypat"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "ABINIT variable charge -Z- of the NUCLeus",
-      "dtypeStr": "f",
-      "name": "x_abinit_var_znucl",
-      "repeats": false,
-      "shape": [
-        "x_abinit_var_npsp"
-      ],
-      "superNames": [
-        "x_abinit_var"
-      ]
-    }, {
-      "description": "section describing the ABINIT variables",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_abinit_var",
-      "superNames": [
-        "x_abinit_section_input"
-      ]
-    }, {
-      "description": "-",
-      "kindStr": "type_section",
-      "name": "x_abinit_section_input",
-      "superNames": [
-        "x_abinit_section_dataset"
-      ]
-    }, {
-      "description": "-",
-      "kindStr": "type_section",
-      "name": "x_abinit_section_dataset",
-      "superNames": [
-        "section_run"
-      ]
-    }
-  ]
-}
diff --git a/gulpparser/nomad_meta_info/abinit.nomadmetainfo.json b/gulpparser/nomad_meta_info/abinit.nomadmetainfo.json
deleted file mode 100644
index 6f79e4c2b13f0ed967ed17fd86925f7c3f441b39..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/abinit.nomadmetainfo.json
+++ /dev/null
@@ -1,430 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the ABINIT parser, all names are expected to start with x_abinit_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }, {
-      "relativePath": "abinit.autogenerated.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "Parallel or sequential compilation",
-      "dtypeStr": "C",
-      "name": "x_abinit_parallel_compilation",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Start date as string",
-      "dtypeStr": "C",
-      "name": "x_abinit_start_date",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Start time as string",
-      "dtypeStr": "C",
-      "name": "x_abinit_start_time",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Input file name",
-      "dtypeStr": "C",
-      "name": "x_abinit_input_file",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Output file name",
-      "dtypeStr": "C",
-      "name": "x_abinit_output_file",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Root for input files",
-      "dtypeStr": "C",
-      "name": "x_abinit_input_files_root",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Root for output files",
-      "dtypeStr": "C",
-      "name": "x_abinit_output_files_root",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Total CPU time",
-      "dtypeStr": "f",
-      "name": "x_abinit_total_cpu_time",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Total wallclock time",
-      "name": "x_abinit_total_wallclock_time",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Message that the calculation was completed",
-      "name": "x_abinit_completed",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Cartesian coordinates of an atom at the end of the dataset",
-      "name": "x_abinit_atom_xcart_final",
-      "dtypeStr": "C",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Cartesian coordinates of an atom at the end of a single configuration calculation",
-      "name": "x_abinit_atom_xcart",
-      "dtypeStr": "C",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Total magnetisation.",
-      "name": "x_abinit_magnetisation",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Fermi energy.",
-      "name": "x_abinit_fermi_energy",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description" : "Section describing the stress tensor",
-      "kindStr": "type_section",
-      "name": "x_abinit_section_stress_tensor",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Determines whether a single configuration calculation is converged.",
-      "name": "x_abinit_single_configuration_calculation_converged",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Force acting on an atom at the end of a single configuration calculation",
-      "name": "x_abinit_atom_force",
-      "dtypeStr": "C",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Force acting on an atom at the end of the dataset",
-      "name": "x_abinit_atom_force_final",
-      "dtypeStr": "C",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Kinetic energy",
-      "name": "x_abinit_energy_kinetic",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Hartree energy",
-      "name": "x_abinit_energy_hartree",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "XC energy",
-      "name": "x_abinit_energy_xc",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Ewald energy",
-      "name": "x_abinit_energy_ewald",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Pseudopotential core energy",
-      "name": "x_abinit_energy_psp_core",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Local pseudopotential energy",
-      "name": "x_abinit_energy_psp_local",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Non-local pseudopotential energy",
-      "name": "x_abinit_energy_psp_nonlocal",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Internal energy",
-      "name": "x_abinit_energy_internal",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-kT*entropy",
-      "name": "x_abinit_energy_ktentropy",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Band energy",
-      "name": "x_abinit_energy_band",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Total energy",
-      "name": "x_abinit_energy_total",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "The reduced coordinates of a k-point",
-      "name": "x_abinit_kpt",
-      "dtypeStr": "C",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "A k-point weight",
-      "name": "x_abinit_wtk",
-      "dtypeStr": "C",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "List of eigenvalues on a given k-point",
-      "name": "x_abinit_eigenvalues",
-      "dtypeStr": "C",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "List of occupations on a given k-point",
-      "name": "x_abinit_occupations",
-      "dtypeStr": "C",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "Dataset number",
-      "dtypeStr": "i",
-      "name": "x_abinit_dataset_number",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_abinit_section_dataset_header"
-      ]
-    }, {
-      "description": "Primitive axis 1",
-      "name": "x_abinit_vprim_1",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "x_abinit_section_dataset_header"
-      ]
-    }, {
-      "description": "Primitive axis 2",
-      "name": "x_abinit_vprim_2",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "x_abinit_section_dataset_header"
-      ]
-    }, {
-      "description": "Primitive axis 3",
-      "name": "x_abinit_vprim_3",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "x_abinit_section_dataset_header"
-      ]
-    }, {
-      "description": "Determines whether a geometry optimization is converged.",
-      "name": "x_abinit_geometry_optimization_converged",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "x_abinit_section_dataset"
-      ]
-    }, {
-      "description": "Name of file where the eigenvalues were written to.",
-      "name": "x_abinit_eig_filename",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "x_abinit_section_dataset"
-      ]
-    }, {
-      "description": "-",
-      "kindStr": "type_section",
-      "name": "x_abinit_section_dataset_header",
-      "superNames": [
-        "x_abinit_section_dataset"
-      ]
-    }, {
-      "description": "xx component of the stress tensor",
-      "dtypeStr": "f",
-      "name": "x_abinit_stress_tensor_xx",
-      "shape": [],
-      "superNames": [
-        "x_abinit_section_stress_tensor"
-      ]
-    }, {
-      "description": "yy component of the stress tensor",
-      "dtypeStr": "f",
-      "name": "x_abinit_stress_tensor_yy",
-      "shape": [],
-      "superNames": [
-        "x_abinit_section_stress_tensor"
-      ]
-    }, {
-      "description": "zz component of the stress tensor",
-      "dtypeStr": "f",
-      "name": "x_abinit_stress_tensor_zz",
-      "shape": [],
-      "superNames": [
-        "x_abinit_section_stress_tensor"
-      ]
-    }, {
-      "description": "zy component of the stress tensor",
-      "dtypeStr": "f",
-      "name": "x_abinit_stress_tensor_zy",
-      "shape": [],
-      "superNames": [
-        "x_abinit_section_stress_tensor"
-      ]
-    }, {
-      "description": "zx component of the stress tensor",
-      "dtypeStr": "f",
-      "name": "x_abinit_stress_tensor_zx",
-      "shape": [],
-      "superNames": [
-        "x_abinit_section_stress_tensor"
-      ]
-    }, {
-      "description": "yx component of the stress tensor",
-      "dtypeStr": "f",
-      "name": "x_abinit_stress_tensor_yx",
-      "shape": [],
-      "superNames": [
-        "x_abinit_section_stress_tensor"
-      ]
-    }, {
-      "description": "Variable dataset number",
-      "dtypeStr": "i",
-      "name": "x_abinit_vardtset",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_abinit_section_var"
-      ]
-    }, {
-      "description": "Variable name",
-      "dtypeStr": "C",
-      "name": "x_abinit_varname",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_abinit_section_var"
-      ]
-    }, {
-      "description": "Variable value",
-      "dtypeStr": "C",
-      "name": "x_abinit_varvalue",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_abinit_section_var"
-      ]
-    }, {
-      "description": "Variable truncation length",
-      "dtypeStr": "C",
-      "name": "x_abinit_vartruncation",
-      "shape": [],
-      "superNames": [
-        "x_abinit_section_var"
-      ]
-    }, {
-      "description": "-",
-      "kindStr": "type_section",
-      "name": "x_abinit_section_var",
-      "superNames": [
-        "section_run"
-      ]
-    }
-  ]
-}
diff --git a/gulpparser/nomad_meta_info/all.nomadmetainfo.json b/gulpparser/nomad_meta_info/all.nomadmetainfo.json
deleted file mode 100644
index 251564f624f0249b2dd61a4ce7f179c2f4716e2b..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/all.nomadmetainfo.json
+++ /dev/null
@@ -1,96 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "file collecting all the meta info files (i.e. with all code specific parts)",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }, {
-      "relativePath": "fhi_aims.nomadmetainfo.json"
-    }, {
-      "relativePath": "onetep.nomadmetainfo.json"
-    }, {
-      "relativePath": "turbomole.nomadmetainfo.json"
-    }, {
-      "relativePath": "gaussian.nomadmetainfo.json"
-    }, {
-      "relativePath": "crystal.nomadmetainfo.json"
-    }, {
-      "relativePath": "exciting.nomadmetainfo.json"
-    }, {
-      "relativePath": "elastic.nomadmetainfo.json"
-    }, {
-      "relativePath": "lammps.nomadmetainfo.json"
-    }, {
-      "relativePath": "amber.nomadmetainfo.json"
-    }, {
-      "relativePath": "gromacs.nomadmetainfo.json"
-    }, {
-      "relativePath": "gromos.nomadmetainfo.json"
-    }, {
-      "relativePath": "namd.nomadmetainfo.json"
-    }, {
-      "relativePath": "charmm.nomadmetainfo.json"
-    }, {
-      "relativePath": "tinker.nomadmetainfo.json"
-    }, {
-      "relativePath": "castep.nomadmetainfo.json"
-    }, {
-      "relativePath": "cp2k.nomadmetainfo.json"
-    }, {
-      "relativePath": "cpmd.nomadmetainfo.json"
-    }, {
-      "relativePath": "nwchem.nomadmetainfo.json"
-    }, {
-      "relativePath": "dl_poly.nomadmetainfo.json"
-    }, {
-      "relativePath": "lib_atoms.nomadmetainfo.json"
-    }, {
-      "relativePath": "qbox.nomadmetainfo.json"
-    }, {
-      "relativePath": "dmol3.nomadmetainfo.json"
-    }, {
-      "relativePath": "vasp.nomadmetainfo.json"
-    }, {
-      "relativePath": "gpaw.nomadmetainfo.json"
-    }, {
-      "relativePath": "octopus.nomadmetainfo.json"
-    }, {
-      "relativePath": "siesta.nomadmetainfo.json"
-    }, {
-      "relativePath": "smeagol.nomadmetainfo.json"
-    }, {
-      "relativePath": "gulp.nomadmetainfo.json"
-    }, {
-      "relativePath": "quantum_espresso.nomadmetainfo.json"
-    }, {
-      "relativePath": "wien2k.nomadmetainfo.json"
-    }, {
-      "relativePath": "elk.nomadmetainfo.json"
-    }, {
-      "relativePath": "abinit.nomadmetainfo.json"
-    }, {
-      "relativePath": "dftb_plus.nomadmetainfo.json"
-    }, {
-      "relativePath": "asap.nomadmetainfo.json"
-    }, {
-      "relativePath": "atk.nomadmetainfo.json"
-    }, {
-      "relativePath": "gamess.nomadmetainfo.json"
-    }, {
-      "relativePath": "orca.nomadmetainfo.json"
-    }, {
-      "relativePath": "fplo.nomadmetainfo.json"
-    }, {
-      "relativePath": "mopac.nomadmetainfo.json"
-    }, {
-      "relativePath": "phonopy.nomadmetainfo.json"
-    }, {
-      "relativePath": "atomic_data.nomadmetainfo.json"
-    }, {
-      "relativePath": "stats.nomadmetainfo.json"
-    }, {
-      "relativePath": "repository.nomadmetainfo.json"
-    }],
-  "metaInfos": [ ]
-}
diff --git a/gulpparser/nomad_meta_info/amber.nomadmetainfo.json b/gulpparser/nomad_meta_info/amber.nomadmetainfo.json
deleted file mode 100644
index 27fa7fa97791f51c269c350b6c8fd8e2dc802d45..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/amber.nomadmetainfo.json
+++ /dev/null
@@ -1,551 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the AMBER parser, all names are expected to start with x_amber_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "PBC image flag index.",
-      "dtypeStr": "i",
-      "name": "x_amber_atom_positions_image_index",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "units": " ",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Position of the atoms in a scaled format [0, 1].",
-      "dtypeStr": "f",
-      "name": "x_amber_atom_positions_scaled",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "units": " ",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Position of the atoms wrapped back to the periodic box.",
-      "dtypeStr": "f",
-      "name": "x_amber_atom_positions_wrapped",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "units": "m",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "MD barostat target pressure.",
-      "dtypeStr": "f",
-      "name": "x_amber_barostat_target_pressure",
-      "shape": [],
-      "units": "Pa",
-      "superNames": [
-        "settings_barostat"
-      ]
-    }, {
-      "description": "MD barostat relaxation time.",
-      "dtypeStr": "f",
-      "name": "x_amber_barostat_tau",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_barostat"
-      ]
-    }, {
-      "description": "MD barostat type, valid values are defined in the barostat_type wiki page.",
-      "dtypeStr": "C",
-      "name": "x_amber_barostat_type",
-      "shape": [],
-      "superNames": [
-        "settings_barostat"
-      ]
-    }, {
-      "description": "MD integration time step.",
-      "dtypeStr": "f",
-      "name": "x_amber_integrator_dt",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "MD integrator type, valid values are defined in the integrator_type wiki page.",
-      "dtypeStr": "C",
-      "name": "x_amber_integrator_type",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "Periodic boundary condition type in the sampling (non-PBC or PBC).",
-      "dtypeStr": "C",
-      "name": "x_amber_periodicity_type",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "Element symbol of an atom type.",
-      "dtypeStr": "C",
-      "name": "x_amber_atom_type_element",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ]
-    }, {
-      "description": "van der Waals radius of an atom type.",
-      "dtypeStr": "f",
-      "name": "x_amber_atom_type_radius",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ]
-    }, {
-      "description": "Reference to the atom type of each interaction atoms.",
-      "dtypeStr": "r",
-      "name": "x_amber_interaction_atom_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": ["number_of_atoms_per_interaction"],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Langevin thermostat damping factor.",
-      "dtypeStr": "f",
-      "name": "x_amber_langevin_gamma",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "Reference to the atom type of each molecule interaction atoms.",
-      "dtypeStr": "r",
-      "name": "x_amber_molecule_interaction_atom_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": ["number_of_atoms_per_interaction"],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Number of defined pair interactions within a molecule (L-J pairs).",
-      "dtypeStr": "i",
-      "name": "x_amber_number_of_defined_molecule_pair_interactions",
-      "shape": [],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Number of defined pair interactions (L-J pairs).",
-      "dtypeStr": "i",
-      "name": "x_amber_number_of_defined_pair_interactions",
-      "shape": [],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Number of requested MD integration time steps.",
-      "dtypeStr": "f",
-      "name": "x_amber_number_of_steps_requested",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "Reference to the atom type for pair interactions.",
-      "dtypeStr": "r",
-      "name": "x_amber_pair_interaction_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": [
-        "x_amber_number_of_defined_pair_interactions",
-        "number_of_atoms_per_interaction"
-      ],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Pair interactions parameters.",
-      "dtypeStr": "f",
-      "name": "x_amber_pair_interaction_parameters",
-      "shape": [
-        "x_amber_number_of_defined_pair_interactions",
-        2
-      ],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Molecule pair interactions parameters.",
-      "dtypeStr": "f",
-      "name": "x_amber_pair_molecule_interaction_parameters",
-      "shape": [
-        "number_of_defined_molecule_pair_interactions",
-        2
-      ],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Reference to the atom type for pair interactions within a molecule.",
-      "dtypeStr": "r",
-      "name": "x_amber_pair_molecule_interaction_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": [
-        "x_amber_number_of_defined_pair_interactions",
-        "number_of_atoms_per_interaction"
-      ],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "MD thermostat level (see wiki: single, multiple, regional).",
-      "dtypeStr": "C",
-      "name": "x_amber_thermostat_level",
-      "shape": [],
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "MD thermostat target temperature.",
-      "dtypeStr": "f",
-      "name": "x_amber_thermostat_target_temperature",
-      "shape": [],
-      "units": "K",
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "MD thermostat relaxation time.",
-      "dtypeStr": "f",
-      "name": "x_amber_thermostat_tau",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "MD thermostat type, valid values are defined in the thermostat_type wiki page.",
-      "dtypeStr": "C",
-      "name": "x_amber_thermostat_type",
-      "shape": [],
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "Program version date.",
-      "dtypeStr": "C",
-      "name": "x_amber_program_version_date",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-    "description":"test",
-    "name": "x_amber_xlo_xhi",
-    "superNames": [
-      "section_run"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  }, {
-    "description":"Filename of data file",
-    "name": "x_amber_data_file_store",
-    "superNames": [
-      "section_run"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  }, {
-    "description":"dummy",
-    "name": "x_amber_dummy",
-    "superNames": [
-      "section_system",
-      "section_run"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  },  {
-    "name": "x_amber_section_input_output_files",
-    "kindStr": "type_section",
-    "description": "Temperory variable to store input and output file keywords",
-    "repeats": false,
-    "shape": [],
-    "superNames": [
-      "section_run"
-    ]
-  },   {
-    "description":"finline in mdin",
-    "name": "x_amber_mdin_finline",
-    "superNames": [
-      "section_system",
-      "section_run"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  },  {
-    "name": "x_amber_input_units_store",
-    "description": "It determines the units of all quantities specified in the input script and data file, as well as quantities output to the screen, log file, and dump files.",
-    "superNames": ["section_topology"],
-    "dtypeStr": "C",
-    "shape": []
-  },
-    {
-      "name": "x_amber_data_bond_types_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_amber_data_bond_count_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_amber_data_angle_count_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_amber_data_atom_types_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_amber_data_dihedral_count_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_amber_data_angles_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_amber_data_angle_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_amber_data_bond_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_amber_data_dihedral_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_amber_data_dihedral_coeff_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_amber_masses_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_amber_data_topo_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_amber_traj_timestep_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_amber_traj_number_of_atoms_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_amber_traj_box_bound_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },    {
-      "name": "x_amber_traj_box_bounds_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_amber_traj_variables_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_amber_traj_atoms_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_amber_program_working_path",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_amber_program_execution_host",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_amber_program_execution_path",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_amber_program_module",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_amber_program_execution_date",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_amber_program_execution_time",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_amber_mdin_header",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_amber_mdin_wt",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to section method.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_amber_mdin_method",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "section for gathering values for MD steps",
-      "kindStr": "type_section",
-      "name": "x_amber_section_single_configuration_calculation",
-      "repeats": true,
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Parameters of mdout belonging to section_single_configuration_calculation.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_amber_mdout_single_configuration_calculation",
-      "repeats": true,
-      "superNames": [
-        "x_amber_section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to section method.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_amber_mdout_method",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to settings run.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_amber_mdout_run",
-      "superNames": [
-        "settings_run"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to settings run.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_amber_mdin_run",
-      "superNames": [
-        "settings_run"
-      ]
-    }
-  ]
-}
diff --git a/gulpparser/nomad_meta_info/archive.nomadmetainfo.json b/gulpparser/nomad_meta_info/archive.nomadmetainfo.json
deleted file mode 100644
index 1007d1e161c4dcb9b5a9035299bd92d3eaac298e..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/archive.nomadmetainfo.json
+++ /dev/null
@@ -1,20 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "Meta Info that is used in the Nomad Archive",
-  "dependencies": [ {
-      "relativePath": "all.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "number of single_configuration_calculations performed in the calculation",
-      "dtypeStr": "i32",
-      "name": "number_of_single_configurations",
-      "superNames": [
-        "section_query_auxiliary_data"
-      ]
-    }, {
-      "description": "Additional information that is used to support ElasticSearch queries",
-      "kindStr": "type_section",
-      "name": "section_query_auxiliary_data",
-      "superNames": []
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/asap.nomadmetainfo.json b/gulpparser/nomad_meta_info/asap.nomadmetainfo.json
deleted file mode 100644
index 24e38d7ae5fb395da36d802a417a8cc84a2f4900..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/asap.nomadmetainfo.json
+++ /dev/null
@@ -1,42 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "metainfo for the asap_parser",
-  "dependencies": [ {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }, {
-      "relativePath": "common.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "Friction coeffient used in Langevin dynamics",
-      "dtypeStr": "f",
-      "name": "x_asap_langevin_friction",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]
-    }, {
-      "description": "Maxstep in Angstrom for geometry optimization",
-      "dtypeStr": "f",
-      "name": "x_asap_maxstep",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]
-    }, {
-      "description": "Temperature used in molecular-dynamics",
-      "dtypeStr": "f",
-      "name": "x_asap_temperature",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]
-    }, {
-      "description": "Timestep in molecular dynamics",
-      "dtypeStr": "f",
-      "name": "x_asap_timestep",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/atk.nomadmetainfo.json b/gulpparser/nomad_meta_info/atk.nomadmetainfo.json
deleted file mode 100644
index 6fadf01321d9f6954bc97e875e3f066e90aa6de1..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/atk.nomadmetainfo.json
+++ /dev/null
@@ -1,44 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "metainfo for the atk_parser",
-  "dependencies": [ {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }, {
-      "relativePath": "common.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "Density convergence criteria to break the SCF cycle",
-      "dtypeStr": "f",
-      "name": "x_atk_density_convergence_criterion",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Number of old densities in the density mixer",
-      "dtypeStr": "i",
-      "name": "x_atk_mix_old",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Mixing weight in density mixer",
-      "dtypeStr": "f",
-      "name": "x_atk_mix_weight",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Monkhorstpack grid sampling",
-      "dtypeStr": "i",
-      "name": "x_atk_monkhorstpack_sampling",
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "section_method"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/atomic_data.nomadmetainfo.json b/gulpparser/nomad_meta_info/atomic_data.nomadmetainfo.json
deleted file mode 100644
index 41a19b1bd985990b9072cde1352f37a39ffe6180..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/atomic_data.nomadmetainfo.json
+++ /dev/null
@@ -1,555 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "Metadata information for atomic data collections and properties.",
-  "dependencies": [
-    {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }
-  ],
-  "metaInfos": [
-    {
-      "description": "Basis set used for atomic calculation.",
-      "dtypeStr": "C",
-      "name": "atomic_basis_set",
-      "shape": [],
-      "superNames": [
-        "section_atomic_property_method"
-      ],
-      "units": ""
-    },
-    {
-      "description": "Charge of the free atom for corresponding atomic property.",
-      "dtypeStr": "f",
-      "name": "atomic_charge",
-      "shape": [],
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "C"
-    },
-    {
-      "description": "Comprehensive details about an atomic data collection.",
-      "dtypeStr": "C",
-      "name": "atomic_collection_description",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_atomic_data_collection"
-      ]
-    },
-    {
-      "description": "The name of the atomic data collection.",
-      "dtypeStr": "C",
-      "name": "atomic_collection_name",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_atomic_data_collection"
-      ]
-    },
-    {
-      "description": "Electron affinity for free atom. The electron affinity of an atom is the amount of energy released or spent when an electron is added to a neutral atom in the gaseous state to form a negative ion.",
-      "dtypeStr": "f",
-      "name": "atomic_electron_affinity",
-      "shape": [],
-      "shortname": "EA",
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "J"
-    },
-    {
-      "description": "Binding energy of the dimer.",
-      "dtypeStr": "f",
-      "name": "atomic_electronic_binding_energy_dimer",
-      "shape": [],
-      "shortname": "E_b",
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "J"
-    },
-    {
-      "description": "The element symbol in the periodic table.",
-      "dtypeStr": "C",
-      "name": "atomic_element_symbol",
-      "shape": [],
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": ""
-    },
-    {
-      "description": "In electronic structure theory, calculations may be performed for a spectrum with many excited energy levels. Molecular orbitals (MOs) are made of fractions of atomic orbitals. All atoms in the molecule provide their atomic orbitals for construction of MOs, but not all atomic orbitals must participate in all MOs. For example, the Hartree-Fock method for atoms or molecules assumes that the wave function is a single configuration state function with well-defined quantum numbers and that the energy level is not necessarily the ground state. The highest occupied molecular orbital state for a system is called as HOMO.",
-      "dtypeStr": "f",
-      "name": "atomic_homo",
-      "shape": [],
-      "shortname": "E_HOMO",
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "J"
-    },
-    {
-      "description": "Difference between highest occupied and lowest unoccupied single-particle state energy for free atom.",
-      "dtypeStr": "f",
-      "name": "atomic_homo_lumo_diff",
-      "shape": [],
-      "shortname": "deltaE_HL",
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "J"
-    },
-    {
-      "description": "Ionization potential for free atom. The ionization potential is qualitatively defined as the amount of energy required to remove the most loosely bound electron or the valence electron, of an isolated gaseous atom to form a cation.",
-      "dtypeStr": "f",
-      "name": "atomic_ionization_potential",
-      "shape": [],
-      "shortname": "IP",
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "J"
-    },
-    {
-      "description": "Polarizability is the ability to form instantaneous multipoles. It is a property of matter. Polarizabilities determine the dynamical response of a bound system to external fields, and provide insight into a materials internal structure. Electric polarizability is the relative tendency of a charge distribution, like the electron cloud of an atom or molecule, and consequently of any material body, to have its charges displaced by any external electric field, which in the uniform case is applied typically by a charged parallel-plate capacitor. The polarizability in isotropic media is defined as the ratio of the induced dipole moment of an atom to the electric field that produces this dipole moment. We are often interested only in the spherical average (or isotropic component) of the polarizability tensor. The isotropic polarizability is defined as average of principal components of the polarizability tensor.",
-      "dtypeStr": "f",
-      "name": "atomic_isotropic_polarizability",
-      "shape": [],
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "m**3"
-    },
-    {
-      "description": "The long-range van der Waals energy between two non overlapping fragments $A$ and $B$ of the physical system under study can be expressed as a multipolar expansion and $C_{n}^{AB}$ are the multipolar vdW coefficients. A widespread approach to include long-range vdW interactions in atomistic calculation is to truncate multipolar expansion to the dipole-dipole order and keep only the leading $C_{6}^{AB} /R^{6}$ term. The vdW $C_{6}$ coefficient can be obtained using Casimir-Polder integral over frequency dependent polarizability as function of imaginary frequency argument.",
-      "dtypeStr": "f",
-      "name": "atomic_isotropic_vdw_coefficient",
-      "shape": [],
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "J.m**6"
-    },
-    {
-      "description": "In electronic structure theory, calculations may be performed for a spectrum with many excited energy levels. Molecular orbitals (MOs) are made of fractions of atomic orbitals.  All atoms in the molecule provide their atomic orbitals for construction of MOs, but not all atomic orbitals must participate in all  MOs.  For example, the Hartree-Fock method for atoms or molecules assumes that the wave function is a single configuration state function with well-defined quantum numbers and that the energy level is not necessarily the ground state. The lowest unoccupied molecular orbital state for a system is called as LUMO.",
-      "dtypeStr": "f",
-      "name": "atomic_lumo",
-      "shape": [],
-      "shortname": "E_LUMO",
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "J"
-    },
-    {
-      "description": "The melting temperature is the temperature at which a substance changes from solid to liquid state.",
-      "dtypeStr": "f",
-      "name": "atomic_melting_temperature",
-      "shape": [],
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "K"
-    },
-    {
-      "description": "The method used for atomic calculations.",
-      "dtypeStr": "C",
-      "name": "atomic_method",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_atomic_property_method"
-      ]
-    },
-    {
-      "description": "The Mulliken electronegativity quantitatively defined as the average of the values of its first ionization energy and the absolute value of its electron affinity.",
-      "dtypeStr": "f",
-      "name": "atomic_mulliken_electronegativity",
-      "shape": [],
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "J"
-    },
-    {
-      "description": "Atomic number $Z$ for atomic species.",
-      "dtypeStr": "i",
-      "name": "atomic_number",
-      "shape": [],
-      "shortname": "Z",
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": ""
-    },
-    {
-      "description": "Number of electrons located in the outermost shell (valence shell) of the atom.",
-      "dtypeStr": "i",
-      "name": "atomic_number_valence_electrons",
-      "shape": [],
-      "shortname": "Z_val",
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": ""
-    },
-    {
-      "description": "The Pauling electronegativity is defined as the difference between the measured X-Y bond energy with the theoretical X-Y bond energy (computed as the average of the X-X bond energy and the Y-Y bond energy).",
-      "dtypeStr": "f",
-      "name": "atomic_pauling_electronegativity",
-      "shape": [],
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": ""
-    },
-    {
-      "description": "Source of atomic property Experiment/ Theory.",
-      "dtypeStr": "C",
-      "name": "atomic_property_source",
-      "shape": [],
-      "superNames": [
-        "section_atomic_property_method"
-      ],
-      "units": ""
-    },
-    {
-      "description": "Reference to the method that is used to calculate associated atomic property.",
-      "dtypeStr": "r",
-      "name": "atomic_property_to_method_ref",
-      "referencedSections": [
-        "section_atomic_property_method"
-      ],
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_atomic_property"
-      ]
-    },
-    {
-      "description": "Half of the distance between equilibrium homonuclear-dimer.",
-      "dtypeStr": "f",
-      "name": "atomic_r_by_2_dimer",
-      "shape": [],
-      "shortname": "d",
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "m"
-    },
-    {
-      "description": "The covalent radius is a measure of the size of an atom that forms part of one covalent bond.",
-      "dtypeStr": "f",
-      "name": "atomic_r_covalent",
-      "shape": [],
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "m"
-    },
-    {
-      "description": "Expectation value of the radius $<r>$ of the highest occupied atomic orbital for free atom.",
-      "dtypeStr": "f",
-      "name": "atomic_r_homo",
-      "shape": [],
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "m"
-    },
-    {
-      "description": "Expectation value of the radius $<r>$ of the highest occupied atomic orbital for anionic atom.",
-      "dtypeStr": "f",
-      "name": "atomic_r_homo_anion",
-      "shape": [],
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "m"
-    },
-    {
-      "description": "Expectation value of the radius $<r>$ of the highest occupied atomic orbital for cationic atom.",
-      "dtypeStr": "f",
-      "name": "atomic_r_homo_cation",
-      "shape": [],
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "m"
-    },
-    {
-      "description": "The atomic radius of a chemical element is a measure of the size of its atoms, usually the mean or typical distance from the center of the nucleus to the boundary of the surrounding cloud of electrons. Since the boundary is not a well-defined physical entity, there are various non-equivalent definitions of atomic radius. Three widely used definitions of atomic radius are: Van der Waals radius, ionic radius, and covalent radius.",
-      "dtypeStr": "f",
-      "name": "atomic_radius",
-      "shape": [],
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "m"
-    },
-    {
-      "description": "Expectation value of $<d>$ radial function for free atom.",
-      "dtypeStr": "f",
-      "name": "atomic_rd_expectation",
-      "shape": [],
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "m"
-    },
-    {
-      "description": "Radius at which $d_{max}$ radial function is maximum for free atom.",
-      "dtypeStr": "f",
-      "name": "atomic_rd_max",
-      "shape": [],
-      "shortname": "r_d",
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "m"
-    },
-    {
-      "description": "Reference for associated atomic property calculations.",
-      "dtypeStr": "C",
-      "name": "atomic_reference_DOI",
-      "shape": [],
-      "superNames": [
-        "section_atomic_property_method"
-      ],
-      "units": ""
-    },
-    {
-      "description": "Expectation value of $<p>$ radial function for free atom.",
-      "dtypeStr": "f",
-      "name": "atomic_rp_expectation",
-      "shape": [],
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "m"
-    },
-    {
-      "description": "Radius at which $p_{max}$ radial function is maximum for free atom.",
-      "dtypeStr": "f",
-      "name": "atomic_rp_max",
-      "shape": [],
-      "shortname": "r_p",
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "m"
-    },
-    {
-      "description": "Expectation value of $<s>$ radial function for free atom.",
-      "dtypeStr": "f",
-      "name": "atomic_rs_expectation",
-      "shape": [],
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "m"
-    },
-    {
-      "description": "Radius at which $s_{max}$ radial function is maximum for free atom.",
-      "dtypeStr": "f",
-      "name": "atomic_rs_max",
-      "shape": [],
-      "shortname": "r_s",
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "m"
-    },
-    {
-      "description": "Atomic spin multiplicity. The multiplicity of an energy level is defined as $2S+1$, where S is the total spin angular momentum. States with multiplicity 1, 2, 3, 4, 5 are respectively called singlets, doublets, triplets, quartets and quintets.",
-      "dtypeStr": "i",
-      "name": "atomic_spin_multiplicity",
-      "shape": [],
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": ""
-    },
-    {
-      "description": "The term symbol ($^{2S+1}L_{J}$) is an abbreviated description of the (total) angular momentum quantum numbers in a multi-electron atom (even a single electron can also be described by a term symbol). Each energy level of an atom with a given electron configuration is described by not only the electron configuration but also its own term symbol, as the energy level also depends on the total angular momentum including spin. The usual atomic term symbols assume LS coupling (also known as Russell-Saunders coupling or Spin-Orbit coupling). The ground state term symbol is predicted by Hund's rules.",
-      "dtypeStr": "C",
-      "name": "atomic_term_symbol",
-      "shape": [],
-      "superNames": [
-        "section_atomic_property_method"
-      ],
-      "units": ""
-    },
-    {
-      "description": "Total energy per atom.",
-      "dtypeStr": "f",
-      "name": "atomic_total_energy",
-      "shape": [],
-      "shortname": "E_Tot",
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "J"
-    },
-    {
-      "description": "Energy of the valence p orbital for a free atom.",
-      "dtypeStr": "f",
-      "name": "atomic_valence_p_orbital",
-      "shape": [],
-      "shortname": "E_p",
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "J"
-    },
-    {
-      "description": "Energy of the valence s orbital for a free atom.",
-      "dtypeStr": "f",
-      "name": "atomic_valence_s_orbital",
-      "shape": [],
-      "shortname": "E_s",
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "J"
-    },
-    {
-      "description": "The van der Waals radius, of an atom or molecule is the radius of an imaginary sphere representing the distance of closest approach for another atom(s). The vdW radius corresponds to half of the distance between two atoms where the Pauli repulsion balances the London dispersion attraction.",
-      "dtypeStr": "f",
-      "name": "atomic_vdw_radius",
-      "shape": [],
-      "superNames": [
-        "section_atomic_property"
-      ],
-      "units": "m"
-    },
-    {
-      "description": "Section that holds all atomic properties (section_atomic_property) and methods (section_atomic_property_method) of an atomic data collection.",
-      "kindStr": "type_section",
-      "name": "section_atomic_data_collection",
-      "superNames": []
-    },
-    {
-      "description": "Section that contains all atomic properties of an atomic data collection.",
-      "kindStr": "type_section",
-      "name": "section_atomic_property",
-      "superNames": [
-        "section_atomic_data_collection"
-      ]
-    },
-    {
-      "description": "Section of atomic properties for a given method.",
-      "kindStr": "type_section",
-      "name": "section_atomic_property_method",
-      "superNames": [
-        "section_atomic_data_collection"
-      ]
-    },
-    {
-      "name"       : "atomic_ea_by_energy_difference",
-        "description": "Electron affinity for free atom. This EA is defined as the energy difference between the neutral atom and -1 charged atom.",
-        "dtypeStr"   : "f",
-        "units"      : "",
-        "shape"      : [],
-        "shortname"  : "EA_delta",
-        "superNames" : [
-            "section_atomic_property"
-        ],
-        "units": "J"
-    },
-    {
-        "name"       : "atomic_ip_by_energy_difference",
-        "description": "Ionization potential for free atom. This IP is defined as the energy difference between the neutral atom and the +1 charged atom.",
-        "dtypeStr"   : "f",
-        "units"      : "",
-        "shape"      : [],
-        "shortname"  : "IP_delta",
-        "superNames" : [
-            "section_atomic_property"
-        ],
-        "units": "J"
-    },
-    {
-        "name"       : "atomic_ea_by_half_charged_homo",
-        "description": "Electron affinity for free atom. This EA is defined as the HOMO energy of +0.5 charged atom.",
-        "dtypeStr"   : "f",
-        "units"      : "",
-        "shape"      : [],
-        "shortname"  : "EA_half",
-        "superNames" : [
-            "section_atomic_property"
-        ],
-        "units": "J"
-    },
-    {
-        "name"       : "atomic_ip_by_half_charged_homo",
-        "description": "Ionization potential for free atom. This IP is defined as the HOMO energy of -0.5 charged atom.",
-        "dtypeStr"   : "f",
-        "units"      : "",
-        "shape"      : [],
-        "shortname"  : "IP_half",
-        "superNames" : [
-            "section_atomic_property"
-        ],
-        "units": "J"
-    },
-    {
-        "description": "Radius at which $f_{max}$ radial function is maximum for free atom.",
-        "dtypeStr": "f",
-        "name": "atomic_rf_max",
-        "shape": [],
-        "shortname": "r_f",
-        "superNames": [
-          "section_atomic_property"
-        ],
-        "units": "m"
-    },
-    {
-        "description": "The index number of s orbital. This index is used to indicate the index number of s orbital which is used in other properties",
-        "dtypeStr": "i",
-        "name": "atomic_rs_max_orbital_index",
-        "shape": [],
-        "shortname": "index_s",
-        "superNames": [
-          "section_atomic_property"
-        ],
-        "units": ""
-    },
-    {
-        "description": "The index number of p orbital. This index is used to indicate the index number of p orbital which is used in other properties",
-        "dtypeStr": "i",
-        "name": "atomic_rp_max_orbital_index",
-        "shape": [],
-        "shortname": "index_p",
-        "superNames": [
-          "section_atomic_property"
-        ],
-        "units": ""
-    },
-    {
-        "description": "The index number of d orbital. This index is used to indicate the index number of d orbital which is used in other properties",
-        "dtypeStr": "i",
-        "name": "atomic_rd_max_orbital_index",
-        "shape": [],
-        "shortname": "index_d",
-        "superNames": [
-          "section_atomic_property"
-        ],
-        "units": ""
-    },
-    {
-        "description": "The index number of f orbital. This index is used to indicate the index number of f orbital which is used in other properties",
-        "dtypeStr": "i",
-        "name": "atomic_rf_max_orbital_index",
-        "shape": [],
-        "shortname": "index_f",
-        "superNames": [
-          "section_atomic_property"
-        ],
-        "units": ""
-    }
-
-  ]
-}
diff --git a/gulpparser/nomad_meta_info/band.nomadmetainfo.json b/gulpparser/nomad_meta_info/band.nomadmetainfo.json
deleted file mode 100644
index 726d555f8a660947be81deee132dd187728e6ba2..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/band.nomadmetainfo.json
+++ /dev/null
@@ -1,10 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the BAND parser, all names are expected to start with x_band_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ ]
-}
diff --git a/gulpparser/nomad_meta_info/big_dft.nomadmetainfo.json b/gulpparser/nomad_meta_info/big_dft.nomadmetainfo.json
deleted file mode 100644
index e1e6786335cea1ace053d6245a4423610bb74a15..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/big_dft.nomadmetainfo.json
+++ /dev/null
@@ -1,12 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "Meta info used by the BigDFT parser, all names are expected to start with x_bigdft_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [
-
-  ]
-}
diff --git a/gulpparser/nomad_meta_info/castep.nomadmetainfo.json b/gulpparser/nomad_meta_info/castep.nomadmetainfo.json
deleted file mode 100644
index 7e23e5db9cf88ae8cbb800c52cdf0b2836b993c9..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/castep.nomadmetainfo.json
+++ /dev/null
@@ -1,2274 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the EP parser, all names are expected to start with castep_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "Forces on the atoms as minus gradient of energy_total, including forces' unitary-transformation (rigid body) filtering and including constraints, if present. The derivatives with respect to displacements of the nuclei in the gradient are evaluated according to the coordinate system defined in coordinate_system. In addition, these forces are obtained by filtering out the unitary transformations (translations of the center of mass and rigid rotations of the whole system, when non periodic), atom_forces_raw for the unfiltered counterpart. Furthermore, forces due to constraints like fixed atoms, distances, angles, dihedrals, and so on, are here included (see atom_forces_raw for the unfiltered counterpart).",
-      "dtypeStr": "f",
-      "name": "x_castep_atom_forces",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "section_run"
-      ]
-    
-    }, {
-      "description": "Net charge of system",
-      "dtypeStr": "f",
-      "name": "x_castep_net_charge",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Number of bands",
-      "dtypeStr": "i",
-      "name": "x_castep_number_of_bands",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Number of electrons",
-      "dtypeStr": "f",
-      "name": "x_castep_number_of_electrons",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]  
-    }, {
-      "description": "Storing atomic positions in fractional coordinates",
-      "dtypeStr": "f",
-      "name": "x_castep_atom_positions",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "cutoff at iteration 0 of geometry optimisation",
-      "dtypeStr": "C",
-      "name": "x_castep_basis_set_planewave_cutoff_iteration_0",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Temporary storing plane wave cutoff as string",
-      "dtypeStr": "C",
-      "name": "x_castep_basis_set_planewave_cutoff",
-      "shape": [],
-      "superNames": [
-        "section_basis_set_cell_dependent"
-      ]
-    }, {
-      "description": "size of standard grid (eV)",
-      "dtypeStr": "f",
-      "name": "x_castep_size_std_grid",
-      "shape": [],
-      "superNames": [
-        "section_basis_set_cell_dependent"
-      ]
-    }, {
-      "description": "sise of fine grid (1/A)",
-      "dtypeStr": "f",
-      "name": "x_castep_size_fine_grid",
-      "shape": [],
-      "superNames": [
-        "section_basis_set_cell_dependent"
-      ]
-    }, {
-      "description": "castep_calculation_time",
-      "dtypeStr": "f",
-      "name": "x_castep_calculation_time",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_time"
-      ]
-    }, {
-      "description": "Simulation cell angle alpha",
-      "dtypeStr": "f",
-      "name": "x_castep_cell_angle_alpha_optim",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_atom_positions_optim"
-      ]
-    }, {
-      "description": "Simulation cell angle alpha",
-      "dtypeStr": "f",
-      "name": "x_castep_cell_angle_alpha",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_atom_positions"
-      ]
-    }, {
-      "description": "Simulation cell angle beta",
-      "dtypeStr": "f",
-      "name": "x_castep_cell_angle_beta_optim",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_atom_positions_optim"
-      ]
-    }, {
-      "description": "Simulation cell angle beta",
-      "dtypeStr": "f",
-      "name": "x_castep_cell_angle_beta",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_atom_positions"
-      ]
-    }, {
-      "description": "Simulation cell angle gamma",
-      "dtypeStr": "f",
-      "name": "x_castep_cell_angle_gamma_optim",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_atom_positions_optim"
-      ]
-    }, {
-      "description": "Simulation cell angle gamma",
-      "dtypeStr": "f",
-      "name": "x_castep_cell_angle_gamma",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_atom_positions"
-      ]
-    }, {
-      "description": "a unit cell edge length",
-      "dtypeStr": "f",
-      "name": "x_castep_cell_length_a_optim",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_atom_positions_optim"
-      ]
-    }, {
-      "description": "a unit cell edge length",
-      "dtypeStr": "f",
-      "name": "x_castep_cell_length_a",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_atom_positions"
-      ]
-    }, {
-      "description": "b unit cell edge length",
-      "dtypeStr": "f",
-      "name": "x_castep_cell_length_b_optim",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_atom_positions_optim"
-      ]
-    }, {
-      "description": "b unit cell edge length",
-      "dtypeStr": "f",
-      "name": "x_castep_cell_length_b",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_atom_positions"
-      ]
-    }, {
-      "description": "c unit cell edge length",
-      "dtypeStr": "f",
-      "name": "x_castep_cell_length_c_optim",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_atom_positions_optim"
-      ]
-    }, {
-      "description": "c unit cell edge length",
-      "dtypeStr": "f",
-      "name": "x_castep_cell_length_c",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_atom_positions"
-      ]
-    }, {
-      "description": "Temporay storage for cell vectors",
-      "dtypeStr": "C",
-      "name": "x_castep_cell_vector_optim",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_cell_optim"
-      ]
-    }, {
-      "description": "Temporay storage for cell vectors",
-      "dtypeStr": "C",
-      "name": "x_castep_cell_vector",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_cell"
-      ]
-    }, {
-      "description": "CASTEP_cell_volume",
-      "dtypeStr": "f",
-      "name": "x_castep_cell_volume",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Compiler name",
-      "dtypeStr": "C",
-      "name": "x_castep_compiler",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Fundamental constant data source",
-      "dtypeStr": "C",
-      "name": "x_castep_constants_reference",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "CASTEP_Enthalpy",
-      "dtypeStr": "f",
-      "name": "x_castep_enthalpy",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "CASTEP_frequency (cm-1)",
-      "dtypeStr": "f",
-      "name": "x_castep_frequency",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-       "description": "md_forces",
-      "dtypeStr": "f",
-      "name": "x_castep_improved_energy_total",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]       
-     }, {
-      "description": "CASTEP_store_t_md_frame",
-      "dtypeStr": "f",
-      "name": "x_castep_frame_time",
-      "shape": [],
-      "superNames": [
-       "x_castep_section_SCF_iteration_frame"
-      ]
-    }, {
-      "description": "CASTEP_store_t_md_frame",
-      "dtypeStr": "f",
-      "name": "x_castep_frame_time_0",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "fft library name",
-      "dtypeStr": "C",
-      "name": "x_castep_fft_library",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "castep_finalisation_time",
-      "dtypeStr": "f",
-      "name": "x_castep_finalisation_time",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_time"
-      ]
-    }, {
-      "description": "XC functional+weight in CASTEP convention",
-      "dtypeStr": "C",
-      "name": "x_castep_functional_and_weight",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "XC functional in CASTEP convention",
-      "dtypeStr": "C",
-      "name": "x_castep_functional_name",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_functionals"
-      ]
-    }, {
-      "description": "XC functional definition in CASTEP convention",
-      "dtypeStr": "C",
-      "name": "x_castep_functional_type",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_functional_definition"
-      ]
-    }, {
-      "description": "XC functional weight in CASTEP convention",
-      "dtypeStr": "C",
-      "name": "x_castep_functional_weight",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_functional_definition"
-      ]
-    }, {
-      "description": "CASTEP_geom_converged",
-      "dtypeStr": "C",
-      "name": "x_castep_geom_converged",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]  
-    
-    }, {
-      "description": "Index for number of iterations in geometry optimisation",
-      "dtypeStr": "f",
-      "name": "x_castep_geom_iteration_index",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Determines optimisation method used",
-      "dtypeStr": "C",
-      "name": "x_castep_geometry_optim_method",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_geom_optimisation_method"
-      ]
-     }, {
-      "description": "tolerance for stress components in geometry optimisation (GPa)",
-      "dtypeStr": "f",
-      "name": "x_castep_geometry_stress_com_tolerance",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]  
-    }, {
-      "description": "x_castep_Initialisation_time",
-      "dtypeStr": "f",
-      "name": "x_castep_initialisation_time",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_time"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_castep_k_path",
-      "shape": [],
-      "superNames": [
-        "section_k_band"
-      ]
-    }, {
-      "description": "Maths library name",
-      "dtypeStr": "C",
-      "name": "x_castep_maths_library",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Temporary storing atomic positions",
-      "dtypeStr": "C",
-      "name": "x_castep_optimised_atom_labels",
-      "shape": [
-        "number_of_atoms"
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Storing atomic optimised positions in fractional coordinates",
-      "dtypeStr": "f",
-      "name": "x_castep_optimised_atom_positions",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "cell vector velocities",
-      "dtypeStr": "f",
-      "name": "x_castep_velocities_cell_vector",
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Compilation date (string)",
-      "dtypeStr": "C",
-      "name": "x_castep_program_compilation_date",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Compilation time (string)",
-      "dtypeStr": "C",
-      "name": "x_castep_program_compilation_time",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Run execution date (string)",
-      "dtypeStr": "C",
-      "name": "x_castep_program_execution_date",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Run execution start time (string)",
-      "dtypeStr": "C",
-      "name": "x_castep_program_execution_time",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Energy Threshold store ",
-      "dtypeStr": "f",
-      "name": "x_castep_energy_threshold_store",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_scf_parameters"
-      ]
-    }, {
-      "description": "Number of maximum iterations steps store",
-      "dtypeStr": "f",
-      "name": "x_castep_max_iter_store",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_scf_parameters"
-      ]  
-    }, {
-      "description": "Smearing kind",
-      "dtypeStr": "C",
-      "name": "x_castep_smearing_kind",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_scf_parameters"
-      ]  
-    }, {
-      "description": "Smearing width",
-      "dtypeStr": "f",
-      "name": "x_castep_smearing_width",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_scf_parameters"
-      ]  
-    }, {
-      "description": "Relativity treatment in CASTEP convention",
-      "dtypeStr": "C",
-      "name": "x_castep_relativity_treatment_scf",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_relativity_treatment"
-      ]
-    }, {
-       "description": "Phonon calculation method",
-      "dtypeStr": "C",
-      "name": "x_castep_phonon_method",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_phonons"
-      ]
-    }, {
-       "description": "Phonon DFPT solver method",
-      "dtypeStr": "C",
-      "name": "x_castep_DFPT_solver_method",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_phonons"
-      ]   
-    
-    }, {
-       "description": "Phonon calculation tolerance (eV/A**2)",
-      "dtypeStr": "f",
-      "name": "x_castep_phonon_tolerance",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_phonons"
-      ]  
-    }, {
-       "description": "Phonon calculation cycles",
-      "dtypeStr": "f",
-      "name": "x_castep_phonon_cycles",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_phonons"
-      ]  
-    }, {
-       "description": "Phonon band convergence tolerance window",
-      "dtypeStr": "f",
-      "name": "x_castep_band_tolerance",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_phonons"
-      ]  
-    }, {
-       "description": "Vibration Frequenices (cm-1)",
-      "dtypeStr": "f",
-      "name": "x_castep_vibrationl_frequencies",
-      "shape": ["len(self.nr_iter)"],
-      "superNames": [
-        "x_castep_section_vibrational_frequencies"
-      ]
-    }, {
-       "description": "Vibration Frequenices (cm-1)",
-      "dtypeStr": "C",
-      "name": "x_castep_vibrationl_frequencies_store",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_vibrational_frequencies"
-      ]
-    }, {
-       "description": "Irreducible representation in the Point Group",
-      "dtypeStr": "C",
-      "name": "x_castep_ir_store",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_vibrational_frequencies"
-      ]
-    }, {
-       "description": "Irreducible representation in the Point Group",
-      "dtypeStr": "C",
-      "name": "x_castep_ir",
-      "shape": ["len(self.nr_iter)"],
-      "superNames": [
-        "x_castep_section_vibrational_frequencies"
-      ]
-    }, {
-       "description": "Raman activity (A**4/amu)",
-      "dtypeStr": "f",
-      "name": "x_castep_raman_activity",
-      "shape": ["len(self.nr_iter)"],
-      "superNames": [
-        "x_castep_section_vibrational_frequencies"
-      ]
-    }, {
-       "description": "Raman activity (A**4/amu)",
-      "dtypeStr": "C",
-      "name": "x_castep_raman_active",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_vibrational_frequencies"
-      ]
-    }, {
-       "description": "Number of iterations in phonons",
-      "dtypeStr": "i",
-      "name": "x_castep_n_iterations_phonons",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_vibrational_frequencies"
-      ]
-    }, {
-       "description": "Raman activity (A**4/amu)",
-      "dtypeStr": "C",
-      "name": "x_castep_raman_activity_store",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_vibrational_frequencies"
-      ]
-    }, {
-       "description": "IR intensities (D/A)**2/amu",
-      "dtypeStr": "f",
-      "name": "x_castep_ir_intensity",
-      "shape": ["len(self.nr_iter)"],
-      "superNames": [
-        "x_castep_section_vibrational_frequencies"
-      ]        
-     }, {
-       "description": "IR intensities (D/A)**2/amu",
-      "dtypeStr": "C",
-      "name": "x_castep_ir_intensity_store",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_vibrational_frequencies"
-      ]      
-     }, {
-       "description": "Point group of the crystal (Schoenflies notation)",
-      "dtypeStr": "C",
-      "name": "x_castep_crystal_point_group",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]   
-     }, {
-       "description": "Point space of the crystal",
-      "dtypeStr": "C",
-      "name": "x_castep_space_group",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]   
-    }, {
-       "description": "Mulliken_atom_index",
-      "dtypeStr": "C",
-      "name": "x_castep_mulliken_atom_index",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_population_analysis"
-      ]   
-    }, {
-       "description": "Mulliken_atom kind",
-      "dtypeStr": "C",
-      "name": "x_castep_mulliken_atom",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_population_analysis"
-      ]   
-    }, {
-       "description": "Mulliken_contributions",
-      "dtypeStr": "C",
-      "name": "x_castep_orbital_contributions",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_population_analysis"
-      ]     
-    }, {
-       "description": "Mulliken_contribution_orbital s",
-      "dtypeStr": "f",
-      "name": "x_castep_orbital_s",
-      "shape": ["number_of_atoms"],
-      "superNames": [
-        "x_castep_section_population_analysis"
-      ]     
-    }, {
-       "description": "Mulliken_contribution_orbital p",
-      "dtypeStr": "f",
-      "name": "x_castep_orbital_p",
-      "shape": ["number_of_atoms"],
-      "superNames": [
-        "x_castep_section_population_analysis"
-      ]     
-    
-    }, {
-       "description": "Mulliken_contribution_orbital d",
-      "dtypeStr": "f",
-      "name": "x_castep_orbital_d",
-      "shape": ["number_of_atoms"],
-      "superNames": [
-        "x_castep_section_population_analysis"
-      ]     
-    }, {
-       "description": "Mulliken_contribution_orbital f",
-      "dtypeStr": "f",
-      "name": "x_castep_orbital_f",
-      "shape": ["number_of_atoms"],
-      "superNames": [
-        "x_castep_section_population_analysis"
-      ]     
-    }, {
-       "description": "Mulliken_total_contribution",
-      "dtypeStr": "f",
-      "name": "x_castep_total_orbital",
-      "shape": ["number_of_atoms"],
-      "superNames": [
-        "x_castep_section_population_analysis"
-      ]     
-    }, {
-       "description": "Mulliken_charges",
-      "dtypeStr": "C",
-      "name": "x_castep_mulliken_charge_store",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_population_analysis"
-      ]       
-     }, {
-       "description": "Mulliken_charges",
-      "dtypeStr": "f",
-      "name": "x_castep_mulliken_charge",
-      "shape": ["number_of_atoms"],
-      "superNames": [
-        "x_castep_section_population_analysis"
-      ]         
-    }, {
-       "description": "md_energy_components",
-      "dtypeStr": "C",
-      "name": "x_castep_md_energies",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_md"
-      ]         
-    }, {
-       "description": "ts_energy_components_ts_store",
-      "dtypeStr": "f",
-      "name": "x_castep_ts_energy",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_ts_store"
-      ]    
-    }, {
-       "description": "ts_energy_components_ts",
-      "dtypeStr": "f",
-      "name": "x_castep_ts_energy_final_store",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_ts_final_store"
-      ]    
-    }, {
-       "description": "ts_energy_components_pro",
-      "dtypeStr": "f",
-      "name": "x_castep_ts_energy_product_store",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_ts_product_store"
-      ]      
-    }, {
-       "description": "ts_energy_components_total",
-      "dtypeStr": "f",
-      "name": "x_castep_ts_energy_total",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_ts"
-      ]     
-    }, {
-       "description": "ts_energy_final",
-      "dtypeStr": "f",
-      "name": "x_castep_ts_energy_final",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_ts_final"
-      ]    
-    }, {
-       "description": "ts_energy_prod",
-      "dtypeStr": "f",
-      "name": "x_castep_ts_energy_product",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_ts_product"
-      ]    
-    }, {
-       "description": "ts_forces_final",
-      "dtypeStr": "C",
-      "name": "x_castep_ts_forces_final_store",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_castep_section_ts_final_store"
-      ]    
-     }, {
-       "description": "ts_energy_forces_pro_store",
-      "dtypeStr": "C",
-      "name": "x_castep_ts_forces_pro_store",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_castep_section_ts_product_store"
-      ]    
-    }, {
-       "description": "ts_energy_forces_pro",
-      "dtypeStr": "f",
-      "name": "x_castep_ts_forces_product",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "x_castep_section_ts_product"
-      ]    
-    }, {
-       "description": "ts_energy_positions_final",
-      "dtypeStr": "C",
-      "name": "x_castep_ts_positions_final_store",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_castep_section_ts_final_store"
-      ]  
-    }, {
-       "description": "ts_energy_positions_pro_store",
-      "dtypeStr": "C",
-      "name": "x_castep_ts_positions_pro_store",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_castep_section_ts_product_store"
-      ]  
-    }, {
-      "description": "ts_energy_positions_pro",
-      "dtypeStr": "f",
-      "name": "x_castep_ts_positions_product",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "x_castep_section_ts_product"
-      ]  
-    }, {
-       "description": "md_temp(K)",
-      "dtypeStr": "f",
-      "name": "x_castep_md_temperature",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_md"
-      ]         
-    }, {
-       "description": "md_pressure",
-      "dtypeStr": "f",
-      "name": "x_castep_md_pressure",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_md"
-      ]           
-    }, {
-       "description": "md_cell_vectors",
-      "dtypeStr": "C",
-      "name": "x_castep_md_cell_vectors",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_md"
-      ]           
-    }, {
-       "description": "ts_cell_vectors",
-      "dtypeStr": "C",
-      "name": "x_castep_ts_cell_vectors_store",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_castep_section_ts_store"
-      ]         
-    }, {
-       "description": "ts_cell_vectors",
-      "dtypeStr": "f",
-      "name": "x_castep_ts_cell_vectors",
-      "repeats": true,
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "x_castep_section_ts"
-      ]         
-    }, {
-       "description": "ts_cell_vectors",
-      "dtypeStr": "f",
-      "name": "x_castep_ts_cell_vectors_final",
-      "repeats": true,
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "x_castep_section_ts_final"
-      ]       
-    }, {
-       "description": "ts_cell_vectors_final",
-      "dtypeStr": "C",
-      "name": "x_castep_ts_cell_vectors_final_store",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_castep_section_ts_final_store"
-      ]   
-    }, {
-       "description": "ts_cell_vectors_pro",
-      "dtypeStr": "C",
-      "name": "x_castep_ts_cell_vectors_pro_store",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_castep_section_ts_product_store"
-      ]   
-    }, {
-       "description": "ts_product_cell_vectors",
-      "dtypeStr": "f",
-      "name": "x_castep_ts_cell_vectors_product",
-      "repeats": true,
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "x_castep_section_ts_product"
-      ]       
-    }, {
-      "description": "md_cell_vectors_velocities",
-      "dtypeStr": "C",
-      "name": "x_castep_md_cell_vectors_vel",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_md"
-      ]       
-    }, {
-      "description": "md_stress_tensor",
-      "dtypeStr": "C",
-      "name": "x_castep_md_stress_tensor",
-      "shape":[],
-      "superNames": [
-        "x_castep_section_md"
-      ]       
-     }, {
-       "description": "md_positions",
-      "dtypeStr": "C",
-      "name": "x_castep_md_positions",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_md"
-      ]       
-    }, {
-       "description": "ts_positions_store",
-      "dtypeStr": "C",
-      "name": "x_castep_ts_positions_store",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_castep_section_ts_store"
-      ]       
-    }, {
-       "description": "ts_positions",
-      "dtypeStr": "f",
-      "name": "x_castep_ts_positions",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "x_castep_section_ts"
-      ]    
-    }, {
-       "description": "ts_positions_final",
-      "dtypeStr": "f",
-      "name": "x_castep_ts_positions_final",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "x_castep_section_ts_final"
-      ]    
-    }, {
-       "description": "md_forces",
-      "dtypeStr": "C",
-      "name": "x_castep_md_forces",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_md"
-      ]       
-    }, {
-       "description": "ts_forces_store",
-      "dtypeStr": "C",
-      "name": "x_castep_ts_forces_store",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_castep_section_ts_store"
-      ]      
-    }, {
-       "description": "ts_forces",
-      "dtypeStr": "f",
-      "name": "x_castep_ts_forces",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "x_castep_section_ts"
-      ]      
-    }, {
-       "description": "ts_force_finals",
-      "dtypeStr": "f",
-      "name": "x_castep_ts_forces_final",
-      "repeats": true,
-      "shape": [
-      "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "x_castep_section_ts_final"
-      ]      
-    }, {
-       "description": "ts_method",
-      "dtypeStr": "C",
-      "name": "x_castep_ts_method",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_ts_parameters"
-      ]    
-    }, {
-       "description": "ts_protocol",
-      "dtypeStr": "C",
-      "name": "x_castep_ts_protocol",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_ts_parameters"
-      ]
-    }, {
-       "description": "ts_qst_iterations",
-      "dtypeStr": "f",
-      "name": "x_castep_ts_number_qst",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_ts_parameters"
-      ]
-    }, {
-       "description": "ts_number_of_cg_iterations",
-      "dtypeStr": "f",
-      "name": "x_castep_ts_number_cg",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_ts_parameters"
-      ]
-    }, {
-       "description": "ts_force_tolerance (eV/A)",
-      "dtypeStr": "f",
-      "name": "x_castep_ts_force_tolerance",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_ts_parameters"
-      ]
-    }, {
-       "description": "ts_displacement_tolerance (A)",
-      "dtypeStr": "f",
-      "name": "x_castep_ts_displacement_tolerance",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_ts_parameters"
-      ]
-    }, {
-       "description": "optics_number_of_bands",
-      "dtypeStr": "i",
-      "name": "x_castep_optics_n_bands",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_optics_parameters"
-      ]
-    }, {
-       "description": "optics_band_convergence_tolerance",
-      "dtypeStr": "f",
-      "name": "x_castep_optics_tolerance",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_optics_parameters"
-      ]
-    }, {
-       "description": "number of excited states",
-      "dtypeStr": "i",
-      "name": "x_castep_tddft_n_excited_states",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_tddft_parameters"
-      ]
-    }, {
-       "description": "number of states for forces",
-      "dtypeStr": "i",
-      "name": "x_castep_tddft_n_states_forces",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_tddft_parameters"
-      ]
-    }, {
-       "description": "tolerance (eV)",
-      "dtypeStr": "f",
-      "name": "x_castep_tddft_state_tolerance",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_tddft_parameters"
-      ]
-    }, {
-       "description": "tolerance window iterations",
-      "dtypeStr": "i",
-      "name": "x_castep_tddft_state_tolerance_window",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_tddft_parameters"
-      ]
-    }, {
-       "description": "max number iterations",
-      "dtypeStr": "i",
-      "name": "x_castep_tddft_max_iter",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_tddft_parameters"
-      ]
-    }, {
-       "description": "number of extra states",
-      "dtypeStr": "i",
-      "name": "x_castep_tddft_extra_states",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_tddft_parameters"
-      ]
-    }, {
-       "description": "tddft functional",
-      "dtypeStr": "C",
-      "name": "x_castep_tddft_functional",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_tddft_parameters"
-      ]
-    }, {
-       "description": "tddft method",
-      "dtypeStr": "C",
-      "name": "x_castep_tddft_method",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_tddft_parameters"
-      ]
-    }, {
-       "description": "tddft eigenmethod",
-      "dtypeStr": "C",
-      "name": "x_castep_tddft_eigenmethod",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_tddft_parameters"
-      ]
-    }, {
-       "description": "tddft approximation",
-      "dtypeStr": "C",
-      "name": "x_castep_tddft_approximation",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_tddft_parameters"
-      ]
-    }, {
-       "description": "tddft position operator",
-      "dtypeStr": "C",
-      "name": "x_castep_tddft_position_op",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_tddft_parameters"
-      ]
-    }, {
-       "description": "ts_path_number",
-      "dtypeStr": "f",
-      "name": "x_castep_ts_path",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]      
-    }, {
-       "description": "ts_path_final",
-      "dtypeStr": "f",
-      "name": "x_castep_ts_path_ts_final",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]      
-    }, {
-       "description": "ts_path_pro",
-      "dtypeStr": "f",
-      "name": "x_castep_ts_path_product",
-      "repeats": true,     
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]      
-    }, {
-       "description": "md_lables",
-      "dtypeStr": "C",
-      "name": "x_castep_md_lab",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_md"
-      ]       
-     }, {
-       "description": "ts_lables",
-      "dtypeStr": "C",
-      "name": "x_castep_ts_lab",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_ts"
-      ]       
-    }, {
-       "description": "md_veloc",
-      "dtypeStr": "C",
-      "name": "x_castep_md_veloc",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_md"
-      ]        
-    }, {
-       "description": "thermostat_target_temperature(K)",
-      "dtypeStr": "f",
-      "name": "x_castep_thermostat_target_temperature",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]         
-    }, {
-       "description": "barostat_type",
-      "dtypeStr": "C",
-      "name": "x_castep_barostat_type",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]         
-    }, {
-       "description": "thermostat_type",
-      "dtypeStr": "C",
-      "name": "x_castep_thermostat_type",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]         
-     }, {
-       "description": "thermostat_type",
-      "dtypeStr": "f",
-      "name": "x_castep_thermostat_tau",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]         
-    }, {
-       "description": "barostat_tau",
-      "dtypeStr": "f",
-      "name": "x_castep_barostat_tau",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]         
-    }, {
-       "description": "MD_time_step (ps)",
-      "dtypeStr": "f",
-      "name": "x_castep_integrator_dt",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]         
-    }, {
-       "description": "MD_time_step_number",
-      "dtypeStr": "f",
-      "name": "x_castep_number_of_steps_requested",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]         
-    }, {
-      "description": "Number_of iterations geom_optim",
-      "dtypeStr": "f",
-      "name": "x_castep_max_number_of_steps",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]         
-    }, {
-      "description": "MD_pressure",
-      "dtypeStr": "C",
-      "name": "x_castep_frame_pressure",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]         
-    }, {
-      "description": "MD_scf_energy tolerance (eV)",
-      "dtypeStr": "f",
-      "name": "x_castep_frame_energy_tolerance",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]          
-    }, {
-      "description": "MD_scf_eigen tolerance (eV)",
-      "dtypeStr": "f",
-      "name": "x_castep_frame_eigen_tolerance",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]       
-    }, {
-      "description": "x_castep_core_spectra_n_bands",
-      "dtypeStr": "i",
-      "name": "x_castep_core_spectra_n_bands",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_core_parameters"
-      ]       
-    }, {
-      "description": "x_castep_band_n_bands",
-      "dtypeStr": "i",
-      "name": "x_castep_band_n_bands",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_band_parameters"
-      ]   
-    }, {
-      "description": "x_castep_core_spectra_conv_tolerance",
-      "dtypeStr": "f",
-      "name": "x_castep_core_spectra_conv_tolerance",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_core_parameters"
-      ]  
-    }, {
-      "description": "x_castep_band_conv_tolerance",
-      "dtypeStr": "f",
-      "name": "x_castep_band_conv_tolerance",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_band_parameters"
-      ]  
-    }, {
-      "description": "x_castep_band_n_iterations",
-      "dtypeStr": "i",
-      "name": "x_castep_band_n_iterations",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_band_parameters"
-      ]  
-    }, {
-      "description": "x_castep_band_max_cg",
-      "dtypeStr": "f",
-      "name": "x_castep_band_max_cg",
-      "shape": [],
-      "superNames": [
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-      "name": "x_castep_elec_methd",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Temporary storing atomic positions",
-      "dtypeStr": "C",
-      "name": "x_castep_store_atom_ionic_velocities",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Temporary storing atomic positions",
-      "dtypeStr": "f",
-      "name": "x_castep_atom_ionic_velocities",
-       "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Temporary storing eigenvalues",
-      "dtypeStr": "f",
-      "name": "x_castep_store_eigenvalues_1",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_eigenvalues_1"
-      ]
-    }, {
-      "description": "Temporary storing eigenvalues",
-      "dtypeStr": "f",
-      "name": "x_castep_store_eigenvalues",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_eigenvalues"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_castep_store_k_path",
-      "shape": [],
-      "superNames": [
-        "section_k_band"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_castep_store_k_label",
-      "shape": [],
-      "superNames": [
-        "section_k_band"
-      ]
-    }, {
-      "description": "Temporary storing k points coordinates (fractional)",
-      "dtypeStr": "C",
-      "name": "x_castep_store_k_points_1",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_k_points_1"
-      ]
-    }, {
-      "description": "Temporary storing k points coordinates (fractional)",
-      "dtypeStr": "C",
-      "name": "x_castep_store_k_points",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_k_points"
-      ]
-    }, {
-      "description": "Temporary storing atomic positions",
-      "dtypeStr": "C",
-      "name": "x_castep_store_optimised_atom_labels",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Temporary storing atomic positions",
-      "dtypeStr": "C",
-      "name": "x_castep_store_optimised_atom_positions",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_castep_store_scf_eigenvalues",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_scf_eigenvalues"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_castep_store_scf_k_points",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_scf_k_points"
-      ]
-    }, {
-      "description": "Temporary storing stress tensor components",
-      "dtypeStr": "C",
-      "name": "x_castep_store_stress_tensor",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_stress_tensor"
-      ]
-     }, {
-      "description": "Initial SCF iteration wall time",
-      "dtypeStr": "f",
-      "name": "x_castep_initial_scf_iteration_wall_time",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Total electronic energy that includes dispersion energy computed with Disp_method_name not corrected for finite basis-set",
-      "dtypeStr": "f",
-      "name": "x_castep_total_dispersion_corrected_energy",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "CASTEP_total_energy_corrected_for_finite_basis",
-      "dtypeStr": "f",
-      "name": "x_castep_total_energy_corrected_for_finite_basis",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "CASTEP_total_energy_corrected_for_finite_basis_store",
-      "dtypeStr": "C",
-      "name": "x_castep_total_energy_corrected_for_finite_basis_store",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Name type",
-      "dtypeStr": "C",
-      "name": "x_castep_disp_method_name",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_van_der_Waals_parameters"
-      ]
-    }, {
-      "description": "Total electronic energy calculated with XC_method_scf during the scf iterations is stored in a list",
-      "dtypeStr": "f",
-      "name": "energy_total_scf_iteration_list",
-      "shape": [
-        -1
-      ],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Parameter for dispersion method G06",
-      "dtypeStr": "f",
-      "name": "x_castep_Parameter_d",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_van_der_Waals_parameters"
-      ]
-    }, {
-      "description": "Parameter for dispersion method OBS",
-      "dtypeStr": "f",
-      "name": "x_castep_Parameter_LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_van_der_Waals_parameters"
-      ]
-    }, {
-      "description": "Parameter for dispersion method OBS",
-      "dtypeStr": "f",
-      "name": "x_castep_Parameter_n",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_van_der_Waals_parameters"
-      ]
-    }, {
-      "description": "Parameter for dispersion method G06",
-      "dtypeStr": "f",
-      "name": "x_castep_Parameter_s6",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_van_der_Waals_parameters"
-      ]
-    }, {
-      "description": "Parameter for dispersion method TS",
-      "dtypeStr": "f",
-      "name": "x_castep_Parameter_sR",
-      "shape": [],
-      "superNames": [
-        "x_castep_section_van_der_Waals_parameters"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/charmm.nomadmetainfo.json b/gulpparser/nomad_meta_info/charmm.nomadmetainfo.json
deleted file mode 100644
index 6ef8f95642404db0b69b4028f8e7109f8ca96d43..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/charmm.nomadmetainfo.json
+++ /dev/null
@@ -1,2682 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the charmm parser, all names are expected to start with x_charmm_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "PBC image flag index.",
-      "dtypeStr": "i",
-      "name": "x_charmm_atom_positions_image_index",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "units": " ",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Position of the atoms in a scaled format [0, 1].",
-      "dtypeStr": "f",
-      "name": "x_charmm_atom_positions_scaled",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "units": " ",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Position of the atoms wrapped back to the periodic box.",
-      "dtypeStr": "f",
-      "name": "x_charmm_atom_positions_wrapped",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "units": "m",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Lattice dimensions in a vector. Vector includes [a, b, c] lengths.",
-      "dtypeStr": "f",
-      "name": "x_charmm_lattice_lengths",
-      "repeats": true,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "section_system",
-        "configuration_core"
-      ]
-    }, {
-      "description": "Angles of lattice vectors. Vector includes [alpha, beta, gamma] in degrees.",
-      "dtypeStr": "f",
-      "name": "x_charmm_lattice_angles",
-      "repeats": true,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "section_system",
-        "configuration_core"
-      ]
-    }, {
-      "description": "MD barostat target pressure.",
-      "dtypeStr": "f",
-      "name": "x_charmm_barostat_target_pressure",
-      "shape": [],
-      "units": "Pa",
-      "superNames": [
-        "settings_barostat"
-      ]
-    }, {
-      "description": "MD barostat relaxation time.",
-      "dtypeStr": "f",
-      "name": "x_charmm_barostat_tau",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_barostat"
-      ]
-    }, {
-      "description": "MD barostat type, valid values are defined in the barostat_type wiki page.",
-      "dtypeStr": "C",
-      "name": "x_charmm_barostat_type",
-      "shape": [],
-      "superNames": [
-        "settings_barostat"
-      ]
-    }, {
-      "description": "MD integration time step.",
-      "dtypeStr": "f",
-      "name": "x_charmm_integrator_dt",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "MD integrator type, valid values are defined in the integrator_type wiki page.",
-      "dtypeStr": "C",
-      "name": "x_charmm_integrator_type",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "Periodic boundary condition type in the sampling (non-PBC or PBC).",
-      "dtypeStr": "C",
-      "name": "x_charmm_periodicity_type",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "Atom name of an atom in topology definition.",
-      "name": "x_charmm_atom_name",
-      "dtypeStr": "C",
-      "shape": [], 
-      "superNames": [
-        "section_atom_type"
-      ]   
-    }, {
-      "description": "Atom type of an atom in topology definition.",
-      "name": "x_charmm_atom_type",
-      "dtypeStr": "C",
-      "shape": [], 
-      "superNames": [
-        "section_atom_type"
-      ]   
-    }, {
-      "description": "Atom type of an atom in topology definition.",
-      "name": "x_charmm_atom_element",
-      "dtypeStr": "C",
-      "shape": [], 
-      "superNames": [
-        "section_atom_type"
-      ]   
-    }, {
-      "description": "Element symbol of an atom type.",
-      "dtypeStr": "C",
-      "name": "x_charmm_atom_type_element",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ]
-    }, {
-      "description": "van der Waals radius of an atom type.",
-      "dtypeStr": "f",
-      "name": "x_charmm_atom_type_radius",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ]
-    }, {
-      "description": "Reference to the atom type of each interaction atoms.",
-      "dtypeStr": "r",
-      "name": "x_charmm_interaction_atom_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": ["number_of_atoms_per_interaction"],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Number of atoms involved in this type.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_atoms_per_type",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ]
-    }, {
-      "description": "Reference to the atoms of each atom type.",
-      "dtypeStr": "r",
-      "name": "x_charmm_atom_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type",
-        "x_charmm_section_atom_to_atom_type_ref"
-      ],
-      "shape": ["number_of_atoms_per_type"],
-      "superNames": [
-        "section_topology",
-        "x_charmm_section_atom_to_atom_type_ref"
-      ]
-    }, {
-      "description": "Langevin thermostat damping factor.",
-      "dtypeStr": "f",
-      "name": "x_charmm_langevin_gamma",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "Reference to the atom type of each molecule interaction atoms.",
-      "dtypeStr": "r",
-      "name": "x_charmm_molecule_interaction_atom_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": ["number_of_atoms_per_interaction"],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Number of defined pair interactions within a molecule (L-J pairs).",
-      "dtypeStr": "i",
-      "name": "x_charmm_number_of_defined_molecule_pair_interactions",
-      "shape": [],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Number of defined pair interactions (L-J pairs).",
-      "dtypeStr": "i",
-      "name": "x_charmm_number_of_defined_pair_interactions",
-      "shape": [],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Number of requested MD integration time steps.",
-      "dtypeStr": "f",
-      "name": "x_charmm_number_of_steps_requested",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "Reference to the atom type for pair interactions.",
-      "dtypeStr": "r",
-      "name": "x_charmm_pair_interaction_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": [
-        "x_charmm_number_of_defined_pair_interactions",
-        "number_of_atoms_per_interaction"
-      ],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Pair interactions parameters.",
-      "dtypeStr": "f",
-      "name": "x_charmm_pair_interaction_parameters",
-      "shape": [
-        "x_charmm_number_of_defined_pair_interactions",
-        2
-      ],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Molecule pair interactions parameters.",
-      "dtypeStr": "f",
-      "name": "x_charmm_pair_molecule_interaction_parameters",
-      "shape": [
-        "number_of_defined_molecule_pair_interactions",
-        2
-      ],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Reference to the atom type for pair interactions within a molecule.",
-      "dtypeStr": "r",
-      "name": "x_charmm_pair_molecule_interaction_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": [
-        "x_charmm_number_of_defined_pair_interactions",
-        "number_of_atoms_per_interaction"
-      ],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "MD thermostat level (see wiki: single, multiple, regional).",
-      "dtypeStr": "C",
-      "name": "x_charmm_thermostat_level",
-      "shape": [],
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "MD thermostat target temperature.",
-      "dtypeStr": "f",
-      "name": "x_charmm_thermostat_target_temperature",
-      "shape": [],
-      "units": "K",
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "MD thermostat relaxation time.",
-      "dtypeStr": "f",
-      "name": "x_charmm_thermostat_tau",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "MD thermostat type, valid values are defined in the thermostat_type wiki page.",
-      "dtypeStr": "C",
-      "name": "x_charmm_thermostat_type",
-      "shape": [],
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "Program version date.",
-      "dtypeStr": "C",
-      "name": "x_charmm_program_version_date",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Program task no.",
-      "name": "x_charmm_parallel_task_nr",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Program Build OS/ARCH",
-      "name": "x_charmm_build_osarch",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Output file creator",
-      "name": "x_charmm_output_created_by_user",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Highest charmm warning level in the run.",
-      "name": "x_charmm_most_severe_warning_level",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Program Build date",
-      "name": "x_charmm_program_build_date",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Program citations",
-      "name": "x_charmm_program_citation",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Program copyright",
-      "name": "x_charmm_program_copyright",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Number of tasks in parallel program (MPI).",
-      "name": "x_charmm_number_of_tasks",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "charmm program module version.",
-      "name": "x_charmm_program_module_version",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "charmm program license.",
-      "name": "x_charmm_program_license",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-    "description":"test",
-    "name": "x_charmm_xlo_xhi",
-    "superNames": [
-      "section_run"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  }, {
-    "description":"Filename of data file",
-    "name": "x_charmm_data_file_store",
-    "superNames": [
-      "section_run"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  }, {
-    "description":"dummy",
-    "name": "x_charmm_dummy",
-    "superNames": [
-      "section_system",
-      "section_run"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  },  {
-    "name": "x_charmm_section_input_output_files",
-    "kindStr": "type_section",
-    "description": "Section to store input and output file names",
-    "repeats": true,
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_charmm_section_control_parameters"
-    ]
-  }, {
-    "description": "charmm input topology file.",
-    "name": "x_charmm_inout_file_structure",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_charmm_section_control_parameters"
-    ]
-  }, {
-    "description": "charmm output trajectory file.",
-    "name": "x_charmm_inout_file_trajectory",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_charmm_section_control_parameters"
-    ]
-  }, {
-    "description": "charmm output trajectory file.",
-    "name": "x_charmm_inout_file_traj_coord",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_charmm_section_control_parameters"
-    ]
-  }, {
-    "description": "charmm output file for velocities in the trajectory.",
-    "name": "x_charmm_inout_file_traj_vel",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_charmm_section_control_parameters"
-    ]
-  }, {
-    "description": "charmm output file for forces in the trajectory.",
-    "name": "x_charmm_inout_file_traj_force",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_charmm_section_control_parameters"
-    ]
-  }, {
-    "description": "charmm output coordinates file.",
-    "name": "x_charmm_inout_file_output_coord",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_charmm_section_control_parameters"
-    ]
-  }, {
-    "description": "charmm output coordinates on log.",
-    "name": "x_charmm_inout_file_out_coor_str",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_charmm_section_control_parameters"
-    ]
-  }, {
-    "description": "charmm output velocities file.",
-    "name": "x_charmm_inout_file_output_vel",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
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-        "x_charmm_inout_control_number_of_parameters"
-    ], 
-    "superNames": [
-      "section_run",
-      "x_charmm_section_control_parameters"
-    ]   
-  }, {
-    "name": "x_charmm_section_atom_to_atom_type_ref",
-    "kindStr": "type_section",
-    "description": "Section to store atom label to atom type definition list",
-    "repeats": true,
-    "shape": [],
-    "superNames": [
-      "section_topology"
-    ]
-  }, {
-    "description": "Parameters of mdin belonging to x_charmm_section_control_parameters.",
-    "kindStr": "type_abstract_document_content",
-    "name": "x_charmm_mdin_control_parameters",
-    "repeats": true,
-    "superNames": [
-      "x_charmm_section_control_parameters"
-    ]
-  },   {
-    "description":"finline in mdin",
-    "name": "x_charmm_mdin_finline",
-    "superNames": [
-      "section_system",
-      "section_run"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  },  {
-    "name": "x_charmm_input_units_store",
-    "description": "It determines the units of all quantities specified in the input script and data file, as well as quantities output to the screen, log file, and dump files.",
-    "superNames": ["section_topology"],
-    "dtypeStr": "C",
-    "shape": []
-  },
-    {
-      "name": "x_charmm_data_bond_types_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_charmm_data_bond_count_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_charmm_data_angle_count_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_charmm_data_atom_types_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_charmm_data_dihedral_count_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_charmm_data_angles_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_charmm_data_angle_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_charmm_data_bond_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_charmm_data_dihedral_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_charmm_data_dihedral_coeff_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_charmm_masses_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_charmm_data_topo_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_charmm_traj_timestep_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_charmm_traj_number_of_atoms_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_charmm_traj_box_bound_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },    {
-      "name": "x_charmm_traj_box_bounds_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_charmm_traj_variables_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_charmm_traj_atoms_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_charmm_program_working_path",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_charmm_program_execution_host",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_charmm_program_execution_path",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_charmm_program_module",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_charmm_program_execution_date",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_charmm_program_execution_time",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_charmm_mdin_header",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_charmm_mdin_wt",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Gives the number of volumes in this sequence of frames, see x_charmm_frame_sequence_volume.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_charmm_number_of_volumes_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of densities in this sequence of frames, see x_charmm_frame_sequence_density.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_charmm_number_of_densities_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of bond_energies in this sequence of frames, see x_charmm_frame_sequence_bond_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_charmm_number_of_bond_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of bond_energies in this sequence of frames, see x_charmm_frame_sequence_urey_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_charmm_number_of_urey_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of bond_energies in this sequence of frames, see x_charmm_frame_sequence_high_frequency_correction_total_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_charmm_number_of_high_frequency_correction_total_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of bond_energies in this sequence of frames, see x_charmm_frame_sequence_high_frequency_correction_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_charmm_number_of_high_frequency_correction_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of bond_energies in this sequence of frames, see x_charmm_frame_sequence_high_frequency_correction_kinetic_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_charmm_number_of_high_frequency_correction_kinetic_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of bond_energies in this sequence of frames, see x_charmm_frame_sequence_virial_kinetic_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_charmm_number_of_virial_kinetic_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of angle_energies in this sequence of frames, see x_charmm_frame_sequence_angle_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_charmm_number_of_angle_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of proper_dihedral_energies in this sequence of frames, see x_charmm_frame_sequence_proper_dihedral_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_charmm_number_of_proper_dihedral_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of improper_dihedral_energies in this sequence of frames, see x_charmm_frame_sequence_improper_dihedral_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_charmm_number_of_improper_dihedral_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of cmap_dihedral_energies in this sequence of frames, see x_charmm_frame_sequence_cmap_dihedral_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_charmm_number_of_cmap_dihedral_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of vdw_energies in this sequence of frames, see x_charmm_frame_sequence_vdw_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_charmm_number_of_vdw_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of boundary_energies in this sequence of frames, see x_charmm_frame_sequence_boundary_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_charmm_number_of_boundary_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of electrostatic_energies in this sequence of frames, see x_charmm_frame_sequence_electrostatic_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_charmm_number_of_electrostatic_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of total_energies in this sequence of frames, see x_charmm_frame_sequence_total_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_charmm_number_of_total_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of total_kinetic_energies in this sequence of frames, see x_charmm_frame_sequence_total_kinetic_energy_frames.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_charmm_number_of_total_kinetic_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of misc_energies in this sequence of frames, see x_charmm_frame_sequence_misc_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_charmm_number_of_misc_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_charmm_frame_sequence_densities values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_charmm_frame_sequence_density_frames",
-      "shape": [
-        "x_charmm_number_of_densities_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the density along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_density_frames.",
-      "dtypeStr": "f",
-      "name": "x_charmm_frame_sequence_density",
-      "shape": [
-        "x_charmm_number_of_densities_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_charmm_frame_sequence_cmap_dihedral_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_charmm_frame_sequence_cmap_dihedral_energy_frames",
-      "shape": [
-        "x_charmm_number_of_cmap_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the cmap_dihedral_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_cmap_dihedral_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_charmm_frame_sequence_cmap_dihedral_energy",
-      "shape": [
-        "x_charmm_number_of_cmap_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_charmm_frame_sequence_improper_dihedral_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_charmm_frame_sequence_improper_dihedral_energy_frames",
-      "shape": [
-        "x_charmm_number_of_improper_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the improper_dihedral_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_improper_dihedral_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_charmm_frame_sequence_improper_dihedral_energy",
-      "shape": [
-        "x_charmm_number_of_improper_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_charmm_frame_sequence_proper_dihedral_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_charmm_frame_sequence_proper_dihedral_energy_frames",
-      "shape": [
-        "x_charmm_number_of_proper_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the proper_dihedral_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_proper_dihedral_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_charmm_frame_sequence_proper_dihedral_energy",
-      "shape": [
-        "x_charmm_number_of_proper_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_charmm_frame_sequence_bond_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_charmm_frame_sequence_bond_energy_frames",
-      "shape": [
-        "x_charmm_number_of_bond_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_charmm_frame_sequence_urey_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_charmm_frame_sequence_urey_energy_frames",
-      "shape": [
-        "x_charmm_number_of_urey_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_charmm_frame_sequence_high_frequency_correction_total_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_charmm_frame_sequence_high_frequency_correction_total_energy_frames",
-      "shape": [
-        "x_charmm_number_of_high_frequency_correction_total_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_charmm_frame_sequence_high_frequency_correction_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_charmm_frame_sequence_high_frequency_correction_energy_frames",
-      "shape": [
-        "x_charmm_number_of_high_frequency_correction_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_charmm_frame_sequence_high_frequency_correction_kinetic_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_charmm_frame_sequence_high_frequency_correction_kinetic_energy_frames",
-      "shape": [
-        "x_charmm_number_of_high_frequency_correction_kinetic_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_charmm_frame_sequence_virial_kinetic_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_charmm_frame_sequence_virial_kinetic_energy_frames",
-      "shape": [
-        "x_charmm_number_of_virial_kinetic_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the bond_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_bond_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_charmm_frame_sequence_bond_energy",
-      "shape": [
-        "x_charmm_number_of_bond_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the urey_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_urey_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_charmm_frame_sequence_urey_energy",
-      "shape": [
-        "x_charmm_number_of_urey_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the high_frequency_correction_total_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_high_frequency_correction_total_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_charmm_frame_sequence_high_frequency_correction_total_energy",
-      "shape": [
-        "x_charmm_number_of_high_frequency_correction_total_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the high_frequency_correction_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_high_frequency_correction_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_charmm_frame_sequence_high_frequency_correction_energy",
-      "shape": [
-        "x_charmm_number_of_high_frequency_correction_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the high_frequency_correction_kinetic_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_high_frequency_correction_kinetic_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_charmm_frame_sequence_high_frequency_correction_kinetic_energy",
-      "shape": [
-        "x_charmm_number_of_high_frequency_correction_kinetic_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the virial_kinetic_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_virial_kinetic_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_charmm_frame_sequence_virial_kinetic_energy",
-      "shape": [
-        "x_charmm_number_of_virial_kinetic_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_charmm_frame_sequence_boundary values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_charmm_frame_sequence_boundary_frames",
-      "shape": [
-        "x_charmm_number_of_boundary_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the boundary along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_boundary_frames.",
-      "dtypeStr": "f",
-      "name": "x_charmm_frame_sequence_boundary",
-      "shape": [
-        "x_charmm_number_of_boundary_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_charmm_frame_sequence_angle_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_charmm_frame_sequence_angle_energy_frames",
-      "shape": [
-        "x_charmm_number_of_angle_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the angle_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_angle_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_charmm_frame_sequence_angle_energy",
-      "shape": [
-        "x_charmm_number_of_angle_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_charmm_frame_sequence_vdw_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_charmm_frame_sequence_vdw_energy_frames",
-      "shape": [
-        "x_charmm_number_of_vdw_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the vdw_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_vdw_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_charmm_frame_sequence_vdw_energy",
-      "shape": [
-        "x_charmm_number_of_vdw_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_charmm_frame_sequence_electrostatic_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_charmm_frame_sequence_electrostatic_energy_frames",
-      "shape": [
-        "x_charmm_number_of_electrostatic_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the electrostatic_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_electrostatic_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_charmm_frame_sequence_electrostatic_energy",
-      "shape": [
-        "x_charmm_number_of_electrostatic_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_charmm_frame_sequence_total_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_charmm_frame_sequence_total_energy_frames",
-      "shape": [
-        "x_charmm_number_of_total_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the total_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_total_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_charmm_frame_sequence_total_energy",
-      "shape": [
-        "x_charmm_number_of_total_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_charmm_frame_sequence_total_kinetic_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_charmm_frame_sequence_total_kinetic_energy_frames",
-      "shape": [
-        "x_charmm_number_of_total_kinetic_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the total_kinetic_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_total_kinetic_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_charmm_frame_sequence_total_kinetic_energy",
-      "shape": [
-        "x_charmm_number_of_total_kinetic_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_charmm_frame_sequence_misc_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_charmm_frame_sequence_misc_energy_frames",
-      "shape": [
-        "x_charmm_number_of_misc_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the misc_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_misc_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_charmm_frame_sequence_misc_energy",
-      "shape": [
-        "x_charmm_number_of_misc_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_charmm_frame_sequence_volume values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_charmm_frame_sequence_volume_frames",
-      "shape": [
-        "x_charmm_number_of_volumes_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the volume along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_volume_frames.",
-      "dtypeStr": "f",
-      "name": "x_charmm_frame_sequence_volume",
-      "shape": [
-        "x_charmm_number_of_volumes_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to section method.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_charmm_mdin_method",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "section for gathering values for MD steps",
-      "kindStr": "type_section",
-      "name": "x_charmm_section_single_configuration_calculation",
-      "repeats": true,
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Parameters of mdout belonging to section_single_configuration_calculation.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_charmm_mdout_single_configuration_calculation",
-      "repeats": true,
-      "superNames": [
-        "x_charmm_section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to section method.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_charmm_mdout_method",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to settings run.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_charmm_mdout_run",
-      "superNames": [
-        "settings_run"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to settings run.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_charmm_mdin_run",
-      "superNames": [
-        "settings_run"
-      ]
-    }
-  ]
-}
diff --git a/gulpparser/nomad_meta_info/common.nomadmetainfo.json b/gulpparser/nomad_meta_info/common.nomadmetainfo.json
deleted file mode 100644
index eed8a14bb9557dc822736aa74ebf5ad1f0dba4ef..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/common.nomadmetainfo.json
+++ /dev/null
@@ -1,1244 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "Common meta info, not specific to any code",
-  "dependencies": [ {
-      "relativePath": "public.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "Charge of each atom in the molecule.",
-      "dtypeStr": "f",
-      "name": "atom_in_molecule_charge",
-      "shape": [
-        "number_of_atoms_in_molecule"
-      ],
-      "superNames": [
-        "settings_atom_in_molecule"
-      ],
-      "units": "C"
-    }, {
-      "description": "Name (label) of each atom in the molecule.",
-      "dtypeStr": "C",
-      "name": "atom_in_molecule_name",
-      "shape": [
-        "number_of_atoms_in_molecule"
-      ],
-      "superNames": [
-        "settings_atom_in_molecule"
-      ]
-    }, {
-      "description": "Reference to the atom type of each atom in the molecule.",
-      "dtypeStr": "r",
-      "name": "atom_in_molecule_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": [
-        "number_of_atoms_in_molecule"
-      ],
-      "superNames": [
-        "settings_atom_in_molecule"
-      ]
-    }, {
-      "description": "Table mapping atom to molecules: the first column is the index of the molecule and the second column the index of the atom, signifying that the atom in the second column belongs to the molecule in the first column in the same row.",
-      "dtypeStr": "i",
-      "name": "atom_to_molecule",
-      "shape": [
-        "number_of_topology_atoms",
-        2
-      ],
-      "superNames": [
-        "section_topology"
-      ]
-    }, {
-      "description": "Charge of the atom type.",
-      "dtypeStr": "f",
-      "name": "atom_type_charge",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ],
-      "units": "C"
-    }, {
-      "description": "Mass of the atom type.",
-      "dtypeStr": "f",
-      "name": "atom_type_mass",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ],
-      "units": "kg"
-    }, {
-      "description": "Name (label) of the atom type.",
-      "dtypeStr": "C",
-      "name": "atom_type_name",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ]
-    }, {
-      "description": "List of the indexes involved in this constraint. The fist atom has index 1, the last number_of_topology_atoms.",
-      "dtypeStr": "i",
-      "name": "constraint_atoms",
-      "shape": [
-        "number_of_constraints",
-        "number_of_atoms_per_constraint"
-      ],
-      "superNames": [
-        "section_constraint"
-      ]
-    }, {
-      "description": "Short and unique name for this constraint type. Valid names are described in the [constraint\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/constraint-kind).",
-      "dtypeStr": "C",
-      "name": "constraint_kind",
-      "shape": [],
-      "superNames": [
-        "section_constraint"
-      ]
-    }, {
-      "description": "Explicit constraint parameters for this kind of constraint (depending on the constraint type, some might be given implicitly through other means).",
-      "dtypeStr": "D",
-      "name": "constraint_parameters",
-      "shape": [],
-      "superNames": [
-        "section_constraint"
-      ]
-    }, {
-      "description": "Type of DFT+U functional (such as DFT/DFT+U double-counting compensation). Valid names are described in the [dft\\_plus\\_u\\_functional wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/dft-plus-u-functional).",
-      "dtypeStr": "C",
-      "name": "dft_plus_u_functional",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "DFT+U-orbital setting: atom index (references index of atom_labels/atom_positions)",
-      "dtypeStr": "i",
-      "name": "dft_plus_u_orbital_atom",
-      "shape": [],
-      "superNames": [
-        "section_dft_plus_u_orbital"
-      ]
-    }, {
-      "description": "DFT+U-orbital setting: value J (exchange interaction)",
-      "dtypeStr": "f",
-      "name": "dft_plus_u_orbital_J",
-      "shape": [],
-      "superNames": [
-        "energy_value",
-        "section_dft_plus_u_orbital"
-      ]
-    }, {
-      "description": "DFT+U-orbital setting: orbital label (normally (n,l)), notation: '3d', '4f', ...",
-      "dtypeStr": "C",
-      "name": "dft_plus_u_orbital_label",
-      "shape": [],
-      "superNames": [
-        "section_dft_plus_u_orbital"
-      ]
-    }, {
-      "description": "DFT+U-orbital setting: value U_{effective} (U-J), if implementation uses it",
-      "dtypeStr": "f",
-      "name": "dft_plus_u_orbital_U_effective",
-      "shape": [],
-      "superNames": [
-        "energy_value",
-        "section_dft_plus_u_orbital"
-      ]
-    }, {
-      "description": "DFT+U-orbital setting: value U (on-site Coulomb interaction)",
-      "dtypeStr": "f",
-      "name": "dft_plus_u_orbital_U",
-      "shape": [],
-      "superNames": [
-        "energy_value",
-        "section_dft_plus_u_orbital"
-      ]
-    }, {
-      "description": "DFT+U: Type of orbitals used for projection in order to calculate occupation numbers. Valid names are described in the [dft\\_plus\\_u\\_projection\\_type wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/dft-plus-u-projection-type).",
-      "dtypeStr": "C",
-      "name": "dft_plus_u_projection_type",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Component of the correlation (C) energy at the GGA (or MetaGGA) level using the self-consistent density of the target XC functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).",
-      "dtypeStr": "f",
-      "name": "energy_C_mGGA",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_type_C"
-      ],
-      "units": "J"
-    }, {
-      "description": "Fermi energy (separates occupied from unoccupied single-particle states in metals) during the self-consistent field (SCF) iterations.",
-      "dtypeStr": "f",
-      "name": "energy_reference_fermi_iteration",
-      "repeats": false,
-      "shape": [
-        "number_of_spin_channels"
-      ],
-      "superNames": [
-        "energy_type_reference",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Fermi energy (separates occupied from unoccupied single-particle states in metals)",
-      "dtypeStr": "f",
-      "name": "energy_reference_fermi",
-      "repeats": false,
-      "shape": [
-        "number_of_spin_channels"
-      ],
-      "superNames": [
-        "energy_type_reference",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems) during the self-consistent field (SCF) iterations.",
-      "dtypeStr": "f",
-      "name": "energy_reference_highest_occupied_iteration",
-      "repeats": false,
-      "shape": [
-        "number_of_spin_channels"
-      ],
-      "superNames": [
-        "energy_type_reference",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems)",
-      "dtypeStr": "f",
-      "name": "energy_reference_highest_occupied",
-      "repeats": false,
-      "shape": [
-        "number_of_spin_channels"
-      ],
-      "superNames": [
-        "energy_type_reference",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems) during the self-consistent field (SCF) iterations.",
-      "dtypeStr": "f",
-      "name": "energy_reference_lowest_unoccupied_iteration",
-      "repeats": false,
-      "shape": [
-        "number_of_spin_channels"
-      ],
-      "superNames": [
-        "energy_type_reference",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems)",
-      "dtypeStr": "f",
-      "name": "energy_reference_lowest_unoccupied",
-      "repeats": false,
-      "shape": [
-        "number_of_spin_channels"
-      ],
-      "superNames": [
-        "energy_type_reference",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level, using the self consistent density of the target functional, scaled accordingly to the mixing parameter.",
-      "dtypeStr": "f",
-      "name": "energy_X_mGGA_scaled",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level using the self consistent density of the target functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).",
-      "dtypeStr": "f",
-      "name": "energy_X_mGGA",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_type_X"
-      ],
-      "units": "J"
-    }, {
-      "description": "Excitation energies.",
-      "dtypeStr": "f",
-      "name": "excitation_energies",
-      "shape": [
-        "number_of_excited_states"
-      ],
-      "superNames": [
-        "energy_value",
-        "section_excited_states"
-      ]
-    }, {
-      "description": "Cutoff type for the calculation of the bare Coulomb potential: none, 0d, 1d, 2d. See Rozzi et al., PRB 73, 205119 (2006)",
-      "dtypeStr": "C",
-      "name": "gw_bare_coulomb_cutofftype",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "GW Fermi energy",
-      "dtypeStr": "f",
-      "name": "gw_fermi_energy",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "GW fundamental band gap",
-      "dtypeStr": "f",
-      "name": "gw_fundamental_gap",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "GW optical band gap",
-      "dtypeStr": "f",
-      "name": "gw_optical_gap",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Maximum G for the pw basis for the Coulomb potential.",
-      "dtypeStr": "f",
-      "name": "gw_bare_coulomb_gmax",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ],
-      "units": "m^-1"
-    }, {
-      "description": "Auxillary basis set used for non-local operators: mixed - mixed basis set, Kotani and Schilfgaarde, Solid State Comm. 121, 461 (2002).",
-      "dtypeStr": "C",
-      "name": "gw_basis_set",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "It specifies whether the core states are treated in the GW calculation: all - All electron calculation; val - Valence electron only calculation; vab - Core electrons are excluded from the mixed product basis; xal - All electron treatment of the exchange self-energy only",
-      "dtypeStr": "C",
-      "name": "gw_core_treatment",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Frequency integration grid type for the correlational self energy: 'eqdis' - equidistant frequencies from 0 to freqmax; 'gaulag' - Gauss-Laguerre quadrature from 0 to infinity; 'gauleg' - Gauss-Legendre quadrature from 0 to freqmax; 'gaule2' (default) - double Gauss-Legendre quadrature from 0 to freqmax and from freqmax to infinity.",
-      "dtypeStr": "C",
-      "name": "gw_frequency_grid_type",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Maximum frequency for the calculation of the self energy.",
-      "dtypeStr": "f",
-      "name": "gw_max_frequency",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Cut-off parameter for the truncation of the expansion of the plane waves in the interstitial region.",
-      "dtypeStr": "f",
-      "name": "gw_mixed_basis_gmax",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ],
-      "units": "m^-1"
-    }, {
-      "description": "Maximum l value used for the radial functions within the muffin-tin.",
-      "dtypeStr": "i",
-      "name": "gw_mixed_basis_lmax",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Eigenvalue threshold below which the egenvectors are discarded in the construction of the radial basis set.",
-      "dtypeStr": "f",
-      "name": "gw_mixed_basis_tolerance",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "k/q-point grid size used in the GW calculation.",
-      "dtypeStr": "i",
-      "name": "gw_ngridq",
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Number referring to the frequency used in the calculation of the self energy.",
-      "dtypeStr": "i",
-      "name": "gw_frequency_number",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Values of the frequency used in the calculation of the self energy.",
-      "dtypeStr": "f",
-      "name": "gw_frequency_values",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ],
-      "units": "J"
-    }, {
-      "description": "Weights of the frequency used in the calculation of the self energy.",
-      "dtypeStr": "f",
-      "name": "gw_frequency_weights",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Number of frequency points used in the calculation of the self energy.",
-      "dtypeStr": "i",
-      "name": "gw_number_of_frequencies",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Number of empty states used to compute the polarizability P",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "gw_polarizability_number_of_empty_states",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Methods to solve the quasi-particle equation: 'linearization', 'self-consistent'",
-      "dtypeStr": "C",
-      "name": "gw_qp_equation_treatment",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Linearization prefactor",
-      "dtypeStr": "f",
-      "name": "gw_qp_linearization_prefactor",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_eigenvalues_kpoints",
-        "number_of_eigenvalues"
-      ],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "Type of volume averaging for the dynamically screened Coulomb potential: isotropic - Simple averaging along a specified direction using only diagonal components of the dielectric tensor; anisotropic - Anisotropic screening by C. Freysoldt et al., CPC 176, 1-13 (2007)",
-      "dtypeStr": "C",
-      "name": "gw_screened_coulomb_volume_average",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Model used to calculate the dinamically-screened Coulomb potential: 'rpa' - Full-frequency random-phase approximation; 'ppm' - Godby-Needs plasmon-pole model Godby and Needs, Phys. Rev. Lett. 62, 1169 (1989); 'ppm_hl' - Hybertsen and Louie, Phys. Rev. B 34, 5390 (1986); 'ppm_lh' - von der Linden and P. Horsh, Phys. Rev. B 37, 8351 (1988); 'ppm_fe' - Farid and Engel, Phys. Rev. B 47,15931 (1993); 'cdm' - Contour deformation method, Phys. Rev. B 67, 155208 (2003).)",
-      "dtypeStr": "C",
-      "name": "gw_screened_Coulomb",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Models for the correlation self-energy analytical continuation: 'pade' -  Pade's approximant (by H. J. Vidberg and J. W. Serence, J. Low Temp. Phys. 29, 179 (1977)); 'mpf' -  Multi-Pole Fitting (by H. N Rojas, R. W. Godby and R. J. Needs, Phys. Rev. Lett. 74, 1827 (1995)); 'cd' - contour deformation; 'ra' - real axis",
-      "dtypeStr": "C",
-      "name": "gw_self_energy_c_analytical_continuation",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Number of empty states to be used to calculate the correlation self energy.",
-      "dtypeStr": "i",
-      "name": "gw_self_energy_c_number_of_empty_states",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Number of poles used in the analytical continuation.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "gw_self_energy_c_number_of_poles",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Diagonal matrix elements of the correlation self-energy",
-      "dtypeStr": "f",
-      "name": "gw_self_energy_c",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_eigenvalues_kpoints",
-        "number_of_eigenvalues"
-      ],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Treatment of the integrable singular terms in the calculation of the self energy. Values: 'mpb' - Auxiliary function method by S. Massidda, M. Posternak, and A. Baldereschi, PRB 48, 5058 (1993); 'crg' - Auxiliary function method by P. Carrier, S. Rohra, and A. Goerling, PRB 75, 205126 (2007).",
-      "dtypeStr": "C",
-      "name": "gw_self_energy_singularity_treatment",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Diagonal matrix elements of the exchange self-energy",
-      "dtypeStr": "f",
-      "name": "gw_self_energy_x",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_eigenvalues_kpoints",
-        "number_of_eigenvalues"
-      ],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Exchange-correlation functional of the ground-state calculation. See XC_functional list at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional",
-      "dtypeStr": "C",
-      "name": "gw_starting_point",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "GW methodology: exciting test variable",
-      "dtypeStr": "C",
-      "name": "gw_type_test",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "GW methodology: G0W0; ev-scGW: (eigenvalues self-consistent GW) – Phys.Rev.B 34, 5390 (1986); qp-scGW: (quasi-particle self-consistent GW) – Phys. Rev. Lett. 96, 226402 (2006)  scGW0: (self-consistent G with fixed W0) – Phys.Rev.B 54, 8411 (1996); scG0W: (self-consistent W with fixed G0); scGW: (self-consistent GW) – Phys. Rev. B 88, 075105 (2013)",
-      "dtypeStr": "C",
-      "name": "gw_type",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Diagonal matrix elements of the exchange-correlation potential ",
-      "dtypeStr": "f",
-      "name": "gw_xc_potential",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_eigenvalues_kpoints",
-        "number_of_eigenvalues"
-      ],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "List of the indexes involved in this interaction. The fist atom has index 1, the last atom index number_of_topology_atoms.",
-      "dtypeStr": "i",
-      "name": "interaction_atoms",
-      "shape": [
-        "number_of_interactions",
-        "number_of_atoms_per_interaction"
-      ],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Short and unique name for this interaction type. Valid names are described in the [interaction\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/interaction-kind).",
-      "dtypeStr": "C",
-      "name": "interaction_kind",
-      "shape": [],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Explicit interaction parameters for this kind of interaction (depending on the interaction_kind some might be given implicitly through other means).",
-      "dtypeStr": "D",
-      "name": "interaction_parameters",
-      "shape": [],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Reference to an atom-centered basis set defined in section_basis_set_atom_centered and to the atom kind as defined in section_method_atom_kind.",
-      "dtypeStr": "r",
-      "name": "mapping_section_method_basis_set_atom_centered",
-      "referencedSections": [
-        "section_method_atom_kind",
-        "section_basis_set_atom_centered"
-      ],
-      "shape": [
-        "number_of_basis_sets_atom_centered",
-        2
-      ],
-      "superNames": [
-        "section_method_basis_set"
-      ]
-    }, {
-      "description": "Reference to a cell-associated basis set.",
-      "dtypeStr": "r",
-      "name": "mapping_section_method_basis_set_cell_associated",
-      "referencedSections": [
-        "section_basis_set_cell_dependent"
-      ],
-      "shape": [],
-      "superNames": [
-        "section_method_basis_set"
-      ]
-    }, {
-      "description": "String describing the use of the basis set, i.e, if it used for expanding a wavefunction or an electron density. Allowed values are listed in the [basis\\_set\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-kind).",
-      "dtypeStr": "C",
-      "name": "method_basis_set_kind",
-      "shape": [],
-      "superNames": [
-        "section_method_basis_set"
-      ]
-    }, {
-      "description": "Reference to the topology and force fields to be used.",
-      "dtypeStr": "r",
-      "name": "method_to_topology_ref",
-      "referencedSections": [
-        "section_topology"
-      ],
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "List of the indexes involved in this constraint. The fist atom has index 1, the last index is number_of_atoms_in_molecule.",
-      "dtypeStr": "i",
-      "name": "molecule_constraint_atoms",
-      "shape": [
-        "number_of_molecule_constraints",
-        "number_of_atoms_per_molecule_constraint"
-      ],
-      "superNames": [
-        "section_molecule_constraint"
-      ]
-    }, {
-      "description": "Short and unique name for this constraint type. Valid names are described in the [constraint\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/constraint-kind).",
-      "dtypeStr": "C",
-      "name": "molecule_constraint_kind",
-      "shape": [],
-      "superNames": [
-        "section_molecule_constraint"
-      ]
-    }, {
-      "description": "Explicit constraint parameters for this kind of constraint (depending on the constraint type some might be given implicitly through other means).",
-      "dtypeStr": "D",
-      "name": "molecule_constraint_parameters",
-      "shape": [],
-      "superNames": [
-        "section_molecule_constraint"
-      ]
-    }, {
-      "description": "List of the indexes involved in this bonded interaction within a molecule. The first atom has index 1, the last index is number_of_atoms_in_.",
-      "dtypeStr": "i",
-      "name": "molecule_interaction_atoms",
-      "shape": [
-        "number_of_molecule_interactions",
-        "number_of_atoms_per_molecule_interaction"
-      ],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Short and unique name for this interaction type, used for bonded interactions for atoms in a molecule. Valid names are described in the [interaction\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/interaction-kind).",
-      "dtypeStr": "C",
-      "name": "molecule_interaction_kind",
-      "shape": [],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Explicit interaction parameters for this kind of interaction (depending on the interaction type some might be given implicitly through other means), used for bonded interactions for atoms in a molecule.",
-      "dtypeStr": "D",
-      "name": "molecule_interaction_parameters",
-      "shape": [],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Mapping from molecules to molecule types.",
-      "dtypeStr": "r",
-      "name": "molecule_to_molecule_type_map",
-      "referencedSections": [
-        "section_molecule_type"
-      ],
-      "shape": [
-        "number_of_topology_molecules"
-      ],
-      "superNames": [
-        "section_topology"
-      ]
-    }, {
-      "description": "Name of the molecule.",
-      "dtypeStr": "C",
-      "name": "molecule_type_name",
-      "shape": [],
-      "superNames": [
-        "section_molecule_type"
-      ]
-    }, {
-      "description": "Number of atoms in this molecule.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_atoms_in_molecule",
-      "shape": [],
-      "superNames": [
-        "section_molecule_type"
-      ]
-    }, {
-      "description": "Number of atoms involved in this constraint.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_atoms_per_constraint",
-      "shape": [],
-      "superNames": [
-        "section_constraint"
-      ]
-    }, {
-      "description": "Number of atoms involved in this interaction.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_atoms_per_interaction",
-      "shape": [],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Number of atoms, in this molecule, involved in this constraint.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_atoms_per_molecule_constraint",
-      "shape": [],
-      "superNames": [
-        "section_molecule_constraint"
-      ]
-    }, {
-      "description": "Number of atoms, in this molecule, involved in this interaction.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_atoms_per_molecule_interaction",
-      "shape": [],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "String describing the use of the basis set, i.e, if it used for expanding a wavefunction or an electron density. Allowed values are listed in the [basis\\_set\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-kind).",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_basis_sets_atom_centered",
-      "shape": [],
-      "superNames": [
-        "section_method_basis_set"
-      ]
-    }, {
-      "description": "Number of constraints of this type.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_constraints",
-      "shape": [],
-      "superNames": [
-        "section_constraint"
-      ]
-    }, {
-      "description": "Number of electrons in system",
-      "dtypeStr": "f",
-      "name": "number_of_electrons",
-      "repeats": false,
-      "shape": [
-        "number_of_spin_channels"
-      ],
-      "superNames": [
-        "configuration_core"
-      ]
-    }, {
-      "description": "Number of excited states.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_excited_states",
-      "shape": [],
-      "superNames": [
-        "section_excited_states"
-      ]
-    }, {
-      "description": "Number of interactions of this type.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_interactions",
-      "shape": [],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Number of constraints of this type.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_molecule_constraints",
-      "shape": [],
-      "superNames": [
-        "section_molecule_constraint"
-      ]
-    }, {
-      "description": "Number of bonded interactions of this type.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_molecule_interactions",
-      "shape": [],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "number of soap coefficients",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_soap_coefficients",
-      "shape": [],
-      "superNames": [
-        "section_soap_coefficients"
-      ]
-    }, {
-      "description": "Number of atoms in the system described by this topology.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_topology_atoms",
-      "shape": [],
-      "superNames": [
-        "section_topology"
-      ]
-    }, {
-      "description": "Number of molecules in the system, as described by this topology.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_topology_molecules",
-      "shape": [],
-      "superNames": [
-        "section_topology"
-      ]
-    }, {
-      "description": "Excited states oscillator strengths.",
-      "dtypeStr": "f",
-      "name": "oscillator_strengths",
-      "shape": [
-        "number_of_excited_states"
-      ],
-      "superNames": [
-        "section_excited_states"
-      ]
-    }, {
-      "description": "The top level context containing the reponse to an api query, when using jsonAPI they are tipically in the meta part",
-      "kindStr": "type_section",
-      "name": "response_context",
-      "superNames": []
-    }, {
-      "description": "How many times this message was repeated",
-      "dtypeStr": "i",
-      "name": "response_message_count",
-      "superNames": [
-        "section_response_message"
-      ]
-    }, {
-      "description": "level of the message: 0 fatal, 1 error, 2 warning, 3 debug",
-      "dtypeStr": "i",
-      "name": "response_message_level",
-      "superNames": [
-        "section_response_message"
-      ]
-    }, {
-      "description": "Message outputted by the program formatting the data in the current format",
-      "dtypeStr": "C",
-      "name": "response_message",
-      "superNames": [
-        "section_response_message"
-      ]
-    }, {
-      "description": "Section describing a type of atom in the system.",
-      "kindStr": "type_section",
-      "name": "section_atom_type",
-      "superNames": [
-        "section_topology"
-      ]
-    }, {
-      "description": "Section describing a constraint between arbitrary atoms.",
-      "kindStr": "type_section",
-      "name": "section_constraint",
-      "superNames": [
-        "section_topology",
-        "settings_constraint"
-      ]
-    }, {
-      "description": "Section for DFT+U-settings of a single orbital",
-      "kindStr": "type_section",
-      "name": "section_dft_plus_u_orbital",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Excited states properties.",
-      "kindStr": "type_section",
-      "name": "section_excited_states",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Section containing the description of a bonded interaction between arbitrary atoms.",
-      "kindStr": "type_section",
-      "name": "section_interaction",
-      "superNames": [
-        "section_topology",
-        "settings_interaction"
-      ]
-    }, {
-      "description": "This section contains the definition of the basis sets that are defined independently of the atomic configuration.",
-      "kindStr": "type_section",
-      "name": "section_method_basis_set",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Section describing a constraint between atoms within a molecule.",
-      "kindStr": "type_section",
-      "name": "section_molecule_constraint",
-      "superNames": [
-        "section_molecule_type",
-        "settings_constraint"
-      ]
-    }, {
-      "description": "Section describing a bonded interaction between atoms within a molecule.",
-      "kindStr": "type_section",
-      "name": "section_molecule_interaction",
-      "superNames": [
-        "section_molecule_type",
-        "settings_interaction"
-      ]
-    }, {
-      "description": "Section describing a type of molecule in the system.",
-      "kindStr": "type_section",
-      "name": "section_molecule_type",
-      "superNames": [
-        "section_topology"
-      ]
-    }, {
-      "description": "Messages outputted by the program formatting the data in the current response",
-      "kindStr": "type_section",
-      "name": "section_response_message",
-      "superNames": [
-        "response_context"
-      ]
-    }, {
-      "description": "Stores the soap coefficients for the pair of atoms given in soap_coefficients_atom_pair.",
-      "kindStr": "type_section",
-      "name": "section_soap_coefficients",
-      "superNames": [
-        "section_soap"
-      ]
-    }, {
-      "description": "Stores a soap descriptor for this configuration.",
-      "kindStr": "type_section",
-      "name": "section_soap",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Section containing the definition of topology (connectivity among atoms in force fileds), force field, and constraints of a system.",
-      "kindStr": "type_section",
-      "name": "section_topology",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Parameters of an atom within a molecule.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_atom_in_molecule",
-      "superNames": [
-        "section_molecule_type"
-      ]
-    }, {
-      "description": "Some parameters that describe a constraint",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_constraint",
-      "superNames": []
-    }, {
-      "description": "Some parameters that describe a bonded interaction.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_interaction",
-      "superNames": []
-    }, {
-      "description": "A meta info whose corresponding data has been shortened",
-      "dtypeStr": "C",
-      "name": "shortened_meta_info",
-      "repeats": true,
-      "superNames": [
-        "response_context"
-      ]
-    }, {
-      "description": "angular basis L",
-      "dtypeStr": "i",
-      "name": "soap_angular_basis_L",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "angular basis type",
-      "dtypeStr": "C",
-      "name": "soap_angular_basis_type",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ],
-      "values": {
-        "spherical-harmonic": "Uses spherical harmonics for the angular basis"
-      }
-    }, {
-      "description": "Pair of atoms described in the current section",
-      "dtypeStr": "C",
-      "name": "soap_coefficients_atom_pair",
-      "shape": [],
-      "superNames": [
-        "section_soap_coefficients"
-      ]
-    }, {
-      "description": "Compressed coefficient of the soap descriptor for the atom pair soap_coefficients_atom_pair",
-      "dtypeStr": "f",
-      "name": "soap_coefficients",
-      "shape": [
-        "number_of_soap_coefficients"
-      ],
-      "superNames": [
-        "section_soap_coefficients"
-      ]
-    }, {
-      "description": "kernel adaptor",
-      "dtypeStr": "C",
-      "name": "soap_kernel_adaptor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ],
-      "values": {
-        "specific-unique-dmap": "..."
-      }
-    }, {
-      "derived": true,
-      "description": "Unique checksum of all the soap parameters (all those with abstract type soap_parameter) with prefix psoap",
-      "dtypeStr": "C",
-      "name": "soap_parameters_gid",
-      "shape": [],
-      "superNames": [
-        "section_soap"
-      ]
-    }, {
-      "description": "A soap parameter",
-      "kindStr": "type_abstract_document_content",
-      "name": "soap_parameter",
-      "superNames": [
-        "section_soap"
-      ]
-    }, {
-      "description": "radial basis integration steps",
-      "dtypeStr": "i",
-      "name": "soap_radial_basis_integration_steps",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "radial basis mode",
-      "dtypeStr": "C",
-      "name": "soap_radial_basis_mode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "radial basis N",
-      "dtypeStr": "i",
-      "name": "soap_radial_basis_n",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "radial basis sigma",
-      "dtypeStr": "f",
-      "name": "soap_radial_basis_sigma",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "radial basis type",
-      "dtypeStr": "C",
-      "name": "soap_radial_basis_type",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "radial cutoff center weight",
-      "dtypeStr": "f",
-      "name": "soap_radial_cutoff_center_weight",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "radial cutoff width",
-      "dtypeStr": "i",
-      "name": "soap_radial_cutoff_rc_width",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "radial cutoff",
-      "dtypeStr": "f",
-      "name": "soap_radial_cutoff_rc",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "radial cutoff type",
-      "dtypeStr": "C",
-      "name": "soap_radial_cutoff_type",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "2l1 norm spectrum",
-      "dtypeStr": "b",
-      "name": "soap_spectrum_2l1_norm",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "global spectrum",
-      "dtypeStr": "b",
-      "name": "soap_spectrum_global",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "gradients in specturm",
-      "dtypeStr": "b",
-      "name": "soap_spectrum_gradients",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "Type list",
-      "dtypeStr": "C",
-      "name": "soap_type_list",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_soap",
-        "soap_parameter"
-      ]
-    }, {
-      "description": "A unique string idenfiying the force field defined in this section. Strategies to define it are discussed in the [topology\\_force\\_field\\_name](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/topology-force-field-name).",
-      "dtypeStr": "C",
-      "name": "topology_force_field_name",
-      "shape": [],
-      "superNames": [
-        "section_topology"
-      ]
-    }, {
-      "description": "Reference to the topology used for this system; if not given, the trivial topology should be assumed.",
-      "dtypeStr": "r",
-      "name": "topology_ref",
-      "referencedSections": [
-        "section_topology"
-      ],
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Transition dipole moments.",
-      "dtypeStr": "f",
-      "name": "transition_dipole_moments",
-      "shape": [
-        "number_of_excited_states",
-        3
-      ],
-      "superNames": [
-        "section_excited_states"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/cp2k.general.nomadmetainfo.json b/gulpparser/nomad_meta_info/cp2k.general.nomadmetainfo.json
deleted file mode 100644
index cb97901bb2f85732e25ddec5580e528de203a6fa..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/cp2k.general.nomadmetainfo.json
+++ /dev/null
@@ -1,1406 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the CP2K parser, all names are expected to start with x_cp2k_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "Forces acting on the atoms in this Quickstep calculation.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_atom_forces",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "x_cp2k_section_quickstep_calculation"
-      ],
-      "units": "N"
-    }, {
-      "description": "The number of atomic kinds in the calculation.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_atomic_kinds",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_total_numbers"
-      ]
-    }, {
-      "description": "The number of atoms in the calculation.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_atoms",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_total_numbers"
-      ]
-    }, {
-      "description": "The name of the basis set file.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_basis_set_filename",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_global_settings"
-      ]
-    }, {
-      "description": "The number of Cartesian basis functions.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_cartesian_basis_functions",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_total_numbers"
-      ]
-    }, {
-      "description": "The name of the coordinate file.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_coordinate_filename",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_global_settings"
-      ]
-    }, {
-      "description": "Self-consistent electronic kinetic energy calculated with Quickstep",
-      "dtypeStr": "f",
-      "name": "x_cp2k_electronic_kinetic_energy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_quickstep_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "At each self-consistent field (SCF) iteration, change of total energy with respect to the previous SCF iteration.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_energy_change_scf_iteration",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Total electronic energy calculated with XC_method during the self-consistent field (SCF) iterations.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_energy_total_scf_iteration",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Value of the total energy (nuclei + electrons) calculated with Quickstep.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_energy_total",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_quickstep_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Exchange-correlation (XC) energy during the self-consistent field (SCF) iteration.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_energy_XC_scf_iteration",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Contains restart information for this calculation.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_restart_information",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Name of the restart file.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_restart_file_name",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_restart_information"
-      ]
-    }, {
-      "description": "Name of a restarted quantity.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_restarted_quantity_name",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_restart_information"
-      ]
-    }, {
-      "description": "The name of the geminal file.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_geminal_filename",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_global_settings"
-      ]
-    }, {
-      "description": "The name of the CP2K input file that produced this calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_filename",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_program_information"
-      ]
-    }, {
-      "description": "Maximum angular momentum of the local part of the GTH pseudopotential.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_local_part_of_gth_pseudopotential",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_maximum_angular_momentum"
-      ]
-    }, {
-      "description": "The name of the MM potential file.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_mm_potential_filename",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_global_settings"
-      ]
-    }, {
-      "description": "Maximum angular momentum of the non-local part of the GTH pseudopotential.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_non_local_part_of_gth_pseudopotential",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_maximum_angular_momentum"
-      ]
-    }, {
-      "description": "Energy change for this optimization step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_optimization_energy_change",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_geometry_optimization_step"
-      ],
-      "unit": "J"
-    }, {
-      "description": "Whether there has been energy decrease. YES or NO.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_optimization_energy_decrease",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_geometry_optimization_step"
-      ]
-    }, {
-      "description": "Energy for this optimization step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_optimization_energy",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_geometry_optimization_step"
-      ],
-      "unit": "J"
-    }, {
-      "description": "Convergence criterium for the maximum force component of the current configuration.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_optimization_gradient_convergence_limit",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_geometry_optimization_step"
-      ],
-      "unit": "m^-1*J"
-    }, {
-      "description": "Whether there is convergence in max gradient. YES or NO.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_optimization_max_gradient_convergence",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_geometry_optimization_step"
-      ]
-    }, {
-      "description": "Max gradient for this optimization step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_optimization_max_gradient",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_geometry_optimization_step"
-      ],
-      "unit": "m^-1*J"
-    }, {
-      "description": "Maximum step size for this optimization step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_optimization_max_step_size",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_geometry_optimization_step"
-      ],
-      "unit": "m"
-    }, {
-      "description": "Optimization method for this step",
-      "dtypeStr": "C",
-      "name": "x_cp2k_optimization_method",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_geometry_optimization_step"
-      ]
-    }, {
-      "description": "Whether there is convergence in rms gradient. YES or NO.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_optimization_rms_gradient_convergence",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_geometry_optimization_step"
-      ]
-    }, {
-      "description": "RMS gradient for this optimization step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_optimization_rms_gradient",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_geometry_optimization_step"
-      ],
-      "unit": "m^-1*J"
-    }, {
-      "description": "Whether there is convergence in rms step size. YES or NO.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_optimization_rms_step_size_convergence",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_geometry_optimization_step"
-      ]
-    }, {
-      "description": "RMS step size for this optimization step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_optimization_rms_step_size",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_geometry_optimization_step"
-      ],
-      "unit": "m"
-    }, {
-      "description": "Convergence criterium for the maximum geometry change between the current and the last optimizer iteration.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_optimization_step_size_convergence_limit",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_geometry_optimization_step"
-      ],
-      "unit": "m"
-    }, {
-      "description": "Whether there is convergence in step size. YES or NO.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_optimization_step_size_convergence",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_geometry_optimization_step"
-      ]
-    }, {
-      "description": "Time used for this optimization step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_optimization_used_time",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_geometry_optimization_step"
-      ],
-      "unit": "s"
-    }, {
-      "description": "Maximum angular momentum of orbital basis functions.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_orbital_basis_functions",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_maximum_angular_momentum"
-      ]
-    }, {
-      "description": "The name of the potential file.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_potential_filename",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_global_settings"
-      ]
-    }, {
-      "description": "The number of primitive Cartesian functions.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_primitive_cartesian_functions",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_total_numbers"
-      ]
-    }, {
-      "description": "Boolean indicating whether the quickstep SCF cycle converged or not.",
-      "dtypeStr": "b",
-      "name": "x_cp2k_quickstep_converged",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_quickstep_calculation"
-      ]
-    }, {
-      "description": "The DBCSR (Distributed Block Compressed Sparse Row) information.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_dbcsr",
-      "superNames": [
-        "settings_run"
-      ]
-    }, {
-      "description": "Global settings for this calculation.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_global_settings",
-      "superNames": [
-        "settings_run"
-      ]
-    }, {
-      "description": "The method name for this run.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_method_name",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_global_settings"
-      ]
-    }, {
-      "description": "The name of the preferred FFT library.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_preferred_fft_library",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_global_settings"
-      ]
-    }, {
-      "description": "The name of the preferred diagonalization library.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_preferred_diagonalization_library",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_global_settings"
-      ]
-    }, {
-      "description": "The run type for this calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_run_type",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_global_settings"
-      ]
-    }, {
-      "description": "Information for the energy re-evaluation at the end of an optimization procedure.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_geometry_optimization_energy_reevaluation",
-      "superNames": [
-        "x_cp2k_section_geometry_optimization"
-      ]
-    }, {
-      "description": "Contains information about the geometry optimization process for every optimization step.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_geometry_optimization_step",
-      "superNames": [
-        "x_cp2k_section_geometry_optimization"
-      ]
-    }, {
-      "description": "CP2K geometry optimization information.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_geometry_optimization",
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Contains the maximum angular momentum values used in the calculation.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_maximum_angular_momentum",
-      "superNames": [
-        "x_cp2k_section_quickstep_settings"
-      ]
-    }, {
-      "description": "Contains information about the software version used for this run.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_program_information",
-      "superNames": [
-        "program_info"
-      ]
-    }, {
-      "description": "The time when this program was compiled.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_program_compilation_datetime",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_program_information"
-      ]
-    }, {
-      "description": "Section for a CP2K QuickStep calculation.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_quickstep_calculation",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Section for a CP2K QuickStep SCF iteration.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_scf_iteration",
-      "superNames": [
-        "x_cp2k_section_quickstep_calculation"
-      ]
-    }, {
-      "description": "Contains information about the starting conditions for this run.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_startinformation",
-      "superNames": [
-        "program_info"
-      ]
-    }, {
-      "description": "The starting time for this run.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_start_time",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_startinformation"
-      ]
-    }, {
-      "description": "The name of the host machine this calculation started on.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_start_host",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_startinformation"
-      ]
-    }, {
-      "description": "The name of the user at the start of the calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_start_user",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_startinformation"
-      ]
-    }, {
-      "description": "The process id at the start of this run.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_start_id",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_startinformation"
-      ]
-    }, {
-      "description": "The path where this calculation started.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_start_path",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_startinformation"
-      ]
-    }, {
-      "description": "Contains information about the ending conditions for this run.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_end_information",
-      "superNames": [
-        "program_info"
-      ]
-    }, {
-      "description": "The ending time for this run.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_end_time",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_end_information"
-      ]
-    }, {
-      "description": "The name of the host machine this calculation ended on.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_end_host",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_end_information"
-      ]
-    }, {
-      "description": "The name of the user at the end of the calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_end_user",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_end_information"
-      ]
-    }, {
-      "description": "The process id at the end of this run.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_end_id",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_end_information"
-      ]
-    }, {
-      "description": "The path where this calculation ended.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_end_path",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_end_information"
-      ]
-    }, {
-      "description": "Section for stress tensor information.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_stress_tensor",
-      "superNames": [
-        "x_cp2k_section_quickstep_calculation"
-      ]
-    }, {
-      "description": "The total number of different entities in the calculation.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_total_numbers",
-      "superNames": [
-        "x_cp2k_section_quickstep_settings"
-      ]
-    }, {
-      "description": "The number of shell sets in the calculation.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_shell_sets",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_total_numbers"
-      ]
-    }, {
-      "description": "The number of shells.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_shells",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_total_numbers"
-      ]
-    }, {
-      "description": "The number of Spherical basis functions.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_spherical_basis_functions",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_total_numbers"
-      ]
-    }, {
-      "description": "The determinant of the stress tensor.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_stress_tensor_determinant",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_stress_tensor"
-      ],
-      "unit": "Pa**3"
-    }, {
-      "description": "The eigenvalues of the stress tensor.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_stress_tensor_eigenvalues",
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_cp2k_section_stress_tensor"
-      ],
-      "unit": "Pa"
-    }, {
-      "description": "The eigenvectors of the stress tensor.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_stress_tensor_eigenvectors",
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "x_cp2k_section_stress_tensor"
-      ]
-    }, {
-      "description": "1/3 of the trace of the stress tensor.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_stress_tensor_one_third_of_trace",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_stress_tensor"
-      ],
-      "unit": "Pa"
-    }, {
-      "description": "A final value of the stress tensor in a Quickstep calculation",
-      "dtypeStr": "f",
-      "name": "x_cp2k_stress_tensor",
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "x_cp2k_section_stress_tensor"
-      ],
-      "units": "Pa"
-    }, {
-      "description": "The SVN revision number.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_svn_revision",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_program_information"
-      ]
-    }, {
-      "description": "The ensemble type in molecular dynamics.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_md_ensemble_type",
-      "superNames": [
-        "x_cp2k_section_md_settings"
-      ]
-    }, {
-      "description": "CP2K Molecular Dynamics information.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_md",
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Settings for CP2K Molecular Dynamics.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_md_settings",
-      "superNames": [
-        "settings_molecular_dynamics"
-      ]
-    }, {
-      "description": "Time step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_time_step",
-      "superNames": [
-        "x_cp2k_section_md_settings"
-      ],
-      "unit": "s"
-    }, {
-      "description": "Thermostat target temperature.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_target_temperature",
-      "superNames": [
-        "x_cp2k_section_md_settings"
-      ],
-      "unit": "K"
-    }, {
-      "description": "Target temperature tolerance.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_target_temperature_tolerance",
-      "superNames": [
-        "x_cp2k_section_md_settings"
-      ],
-      "unit": "K"
-    }, {
-      "description": "The print frequency of molecular dynamics information in the CP2K output file.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_md_print_frequency",
-      "superNames": [
-        "x_cp2k_section_md_settings"
-      ]
-    }, {
-      "description": "Print frequency for the coordinate file.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_md_coordinates_print_frequency",
-      "superNames": [
-        "x_cp2k_section_md_settings"
-      ]
-    }, {
-      "description": "Name of the coordinate file.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_md_coordinates_filename",
-      "superNames": [
-        "x_cp2k_section_md_settings"
-      ]
-    }, {
-      "description": "Print frequency for the velocities file.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_md_velocities_print_frequency",
-      "superNames": [
-        "x_cp2k_section_md_settings"
-      ]
-    }, {
-      "description": "Name of the velocities file.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_md_velocities_filename",
-      "superNames": [
-        "x_cp2k_section_md_settings"
-      ]
-    }, {
-      "description": "Print frequency for the energies file.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_md_energies_print_frequency",
-      "superNames": [
-        "x_cp2k_section_md_settings"
-      ]
-    }, {
-      "description": "Name of the energies file.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_md_energies_filename",
-      "superNames": [
-        "x_cp2k_section_md_settings"
-      ]
-    }, {
-      "description": "Print frequency for the dump file.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_md_dump_print_frequency",
-      "superNames": [
-        "x_cp2k_section_md_settings"
-      ]
-    }, {
-      "description": "Name of the dump file.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_md_dump_filename",
-      "superNames": [
-        "x_cp2k_section_md_settings"
-      ]
-    }, {
-      "description": "Information from MD step.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_md_step",
-      "superNames": [
-        "x_cp2k_section_md"
-      ]
-    }, {
-      "description": "Instantaneous potential energy in an MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_potential_energy_instantaneous",
-      "shape": [],
-      "unit": "J",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Average potential energy for an MD step. Averaged over this and the previous steps.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_potential_energy_average",
-      "shape": [],
-      "unit": "J",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Instantaneous kinetic energy in an MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_kinetic_energy_instantaneous",
-      "shape": [],
-      "unit": "J",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Average kinetic energy in an MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_kinetic_energy_average",
-      "shape": [],
-      "unit": "J",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Instantaneous energy drift in an MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_energy_drift_instantaneous",
-      "shape": [],
-      "unit": "K",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Average kinetic energy in an MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_energy_drift_average",
-      "shape": [],
-      "unit": "K",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Instantaneous temperature in an MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_temperature_instantaneous",
-      "shape": [],
-      "unit": "K",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Average temperature in an MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_temperature_average",
-      "shape": [],
-      "unit": "K",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Instantaneous barostat temperature in an MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_barostat_temperature_instantaneous",
-      "shape": [],
-      "unit": "K",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Average barostat temperature in an MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_barostat_temperature_average",
-      "shape": [],
-      "unit": "K",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Instantaneous pressure in an MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_pressure_instantaneous",
-      "shape": [],
-      "unit": "Pa",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Average pressure in an MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_pressure_average",
-      "shape": [],
-      "unit": "Pa",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Instantaneous CPU time for this step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_cpu_time_instantaneous",
-      "shape": [],
-      "unit": "s",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Average CPU time for this step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_cpu_time_average",
-      "shape": [],
-      "unit": "s",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Step number.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_md_step_number",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Simulation time for this step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_time",
-      "shape": [],
-      "unit": "s",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Conserved quantity for this MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_conserved_quantity",
-      "shape": [],
-      "unit": "J",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Instantaneous cell volume in this MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_volume_instantaneous",
-      "shape": [],
-      "unit": "m^3",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Average cell volume in an MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_volume_average",
-      "shape": [],
-      "unit": "m^3",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Instantaneous cell vector a length in this MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_cell_length_a_instantaneous",
-      "shape": [],
-      "unit": "m",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Average cell vector a length in this MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_cell_length_a_average",
-      "shape": [],
-      "unit": "m",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Instantaneous cell vector b length in this MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_cell_length_b_instantaneous",
-      "shape": [],
-      "unit": "m",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Average cell vector b length in this MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_cell_length_b_average",
-      "shape": [],
-      "unit": "m",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Instantaneous cell vector c length in this MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_cell_length_c_instantaneous",
-      "shape": [],
-      "unit": "m",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Average cell vector c length in this MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_cell_length_c_average",
-      "shape": [],
-      "unit": "m",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Instantaneous cell vector a angle in this MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_cell_angle_a_instantaneous",
-      "shape": [],
-      "unit": "rad",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Average cell vector a angle in this MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_cell_angle_a_average",
-      "shape": [],
-      "unit": "rad",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Instantaneous cell vector b angle in this MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_cell_angle_b_instantaneous",
-      "shape": [],
-      "unit": "rad",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Average cell vector b angle in this MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_cell_angle_b_average",
-      "shape": [],
-      "unit": "rad",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Instantaneous cell vector c angle in this MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_cell_angle_c_instantaneous",
-      "shape": [],
-      "unit": "rad",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Average cell vector c angle in this MD step.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_cell_angle_c_average",
-      "shape": [],
-      "unit": "rad",
-      "superNames": [
-        "x_cp2k_section_md_step"
-      ]
-    }, {
-      "description": "Target pressure for the barostat.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_target_pressure",
-      "shape": [],
-      "unit": "Pa",
-      "superNames": [
-        "x_cp2k_section_md_settings"
-      ]
-    }, {
-      "description": "Barostat time constant.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_md_barostat_time_constant",
-      "shape": [],
-      "unit": "s",
-      "superNames": [
-        "x_cp2k_section_md_settings"
-      ]
-    }, {
-      "description": "Simulation cell print frequency.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_md_simulation_cell_print_frequency",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_md_settings"
-      ]
-    }, {
-      "description": "Simulation cell filename.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_md_simulation_cell_filename",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_md_settings"
-      ]
-    }, {
-      "description": "DBCSR Multiplication driver",
-      "dtypeStr": "C",
-      "name": "x_cp2k_dbcsr_multiplication_driver",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_dbcsr"
-      ]
-    }, {
-      "description": "DBCSR Multrec recursion limit",
-      "dtypeStr": "i",
-      "name": "x_cp2k_dbcsr_multrec_recursion_limit",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_dbcsr"
-      ]
-    }, {
-      "description": "DBCSR Multiplication stack size.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_dbcsr_multiplication_stack_size",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_dbcsr"
-      ]
-    }, {
-      "description": "DBCSR Multiplication size of stacks.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_dbcsr_multiplication_size_stacks",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_dbcsr"
-      ]
-    }, {
-      "description": "Boolean indicating if subcommunicators are used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_dbcsr_use_subcommunicators",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_dbcsr"
-      ]
-    }, {
-      "description": "Boolean indicating if MPI combined types are used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_dbcsr_use_mpi_combined_types",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_dbcsr"
-      ]
-    }, {
-      "description": "Boolean indicating if MPI memory allocation is used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_dbcsr_use_mpi_memory_allocation",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_dbcsr"
-      ]
-    }, {
-      "description": "Boolean indicating if communication thread is used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_dbcsr_use_communication_thread",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_dbcsr"
-      ]
-    }, {
-      "description": "Load of the communication thread.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_dbcsr_communication_thread_load",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_dbcsr"
-      ]
-    }, {
-      "description": "Quickstep settings.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_quickstep_settings",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Information about all the atomic kinds in this Quickstep calculation.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_atomic_kinds",
-      "superNames": [
-        "x_cp2k_section_quickstep_settings"
-      ]
-    }, {
-      "description": "Van der Waals settings.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_vdw_settings",
-      "superNames": [
-        "settings_van_der_Waals",
-        "section_method"
-      ]
-    }, {
-      "description": "Type of the van der Waals method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_vdw_type",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_vdw_settings"
-      ]
-    }, {
-      "description": "Name of the van der Waals method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_vdw_name",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_vdw_settings"
-      ]
-    }, {
-      "description": "Name of the BJ damping method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_vdw_bj_damping_name",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_vdw_settings"
-      ]
-    }, {
-      "description": "Cutoff radius of the van der Waals method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_vdw_cutoff_radius",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_vdw_settings"
-      ]
-    }, {
-      "description": "D2 settings.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_vdw_d2_settings",
-      "superNames": [
-        "x_cp2k_section_vdw_settings"
-      ]
-    }, {
-      "description": "Scaling factor.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_vdw_scaling_factor",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_vdw_d2_settings"
-      ]
-    }, {
-      "description": "Exponential damping prefactor for the van der Waals method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_vdw_damping_factor",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_vdw_d2_settings"
-      ]
-    }, {
-      "description": "Contains element-specific Van der Waals settings.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_vdw_element_settings",
-      "superNames": [
-        "x_cp2k_section_vdw_d2_settings"
-      ]
-    }, {
-      "description": "Name of the element.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_vdw_parameter_element_name",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_vdw_element_settings"
-      ]
-    }, {
-      "description": "C6 parameter.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_vdw_parameter_c6",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_vdw_element_settings"
-      ]
-    }, {
-      "description": "Radius parameter.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_vdw_parameter_radius",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_vdw_element_settings"
-      ]
-    }, {
-      "description": "D3 settings.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_vdw_d3_settings",
-      "superNames": [
-        "x_cp2k_section_vdw_settings"
-      ]
-    }, {
-      "description": "S6 scaling factor.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_vdw_s6_scaling_factor",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_vdw_d3_settings"
-      ]
-    }, {
-      "description": "SR6 scaling factor.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_vdw_sr6_scaling_factor",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_vdw_d3_settings"
-      ]
-    }, {
-      "description": "S8 scaling factor.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_vdw_s8_scaling_factor",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_vdw_d3_settings"
-      ]
-    }, {
-      "description": "Cutoff for CN calculation.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_vdw_cn_cutoff",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_vdw_d3_settings"
-      ]
-    }, {
-      "description": "Information one atomic kind.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_atomic_kind",
-      "superNames": [
-        "x_cp2k_section_atomic_kinds"
-      ]
-    }, {
-      "description": "The atomic kind number. For each element there may be multiple kinds specified. This number differentiates them. Not the atomic number.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_kind_number",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_atomic_kind"
-      ]
-    }, {
-      "description": "The label for this atomic kind.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_kind_label",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_atomic_kind"
-      ]
-    }, {
-      "description": "The number of atoms with this kind.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_kind_number_of_atoms",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_atomic_kind"
-      ]
-    }, {
-      "description": "Description of the basis set used for this kind.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_kind_basis_set",
-      "superNames": [
-        "x_cp2k_section_atomic_kind"
-      ]
-    }, {
-      "description": "The name of the orbital basis set used for this kind.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_kind_basis_set_name",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_kind_basis_set"
-      ]
-    }, {
-      "description": "Number of orbital shell sets.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_basis_set_number_of_orbital_shell_sets",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_kind_basis_set"
-      ]
-    }, {
-      "description": "Number of orbital shells.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_basis_set_number_of_orbital_shells",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_kind_basis_set"
-      ]
-    }, {
-      "description": "Number of primitive Cartesian functions.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_basis_set_number_of_primitive_cartesian_functions",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_kind_basis_set"
-      ]
-    }, {
-      "description": "Number of Cartesian basis functions.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_basis_set_number_of_cartesian_basis_functions",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_kind_basis_set"
-      ]
-    }, {
-      "description": "Number of spherical basis functions.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_basis_set_number_of_spherical_basis_functions",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_kind_basis_set"
-      ]
-    }, {
-      "description": "Norm type.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_basis_set_norm_type",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_kind_basis_set"
-      ]
-    }, {
-      "description": "The plane-wave cutoff for the auxiliary basis.",
-      "dtypeStr": "f",
-      "name": "x_cp2k_planewave_cutoff",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_quickstep_settings"
-      ]
-    }, {
-      "description": "Indicates the restriction applied for the spin (e.g. RKS).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_spin_restriction",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_quickstep_settings"
-      ]
-    }, {
-      "description": "The method used for the Quickstep calculations (GPW, GAPW).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_quickstep_method",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_quickstep_settings"
-      ]
-    }, {
-      "description": "Number of requested time steps in molecular dynamics.",
-      "dtypeStr": "i",
-      "name": "x_cp2k_md_number_of_time_steps",
-      "shape": [],
-      "unit": "J",
-      "superNames": [
-        "x_cp2k_section_md_settings"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/cp2k.nomadmetainfo.json b/gulpparser/nomad_meta_info/cp2k.nomadmetainfo.json
deleted file mode 100644
index 7c9426b3215bf47371f5b60e706683a1b1690fd3..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/cp2k.nomadmetainfo.json
+++ /dev/null
@@ -1,46457 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "Metainfo for the values parsed from a CP2K input file.",
-  "dependencies": [ {
-      "relativePath": "cp2k.general.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "CP2K Basis Set Standard Format",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.AE_BASIS.BASIS.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.AE_BASIS.BASIS"
-      ]
-    }, {
-      "description": "Name of the basis set file, may include a path",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.AE_BASIS.BASIS_SET_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.AE_BASIS"
-      ]
-    }, {
-      "description": "The contracted Gaussian basis set",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.AE_BASIS.BASIS_SET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.AE_BASIS"
-      ]
-    }, {
-      "description": "Basis set type",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.AE_BASIS.BASIS_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.AE_BASIS"
-      ]
-    }, {
-      "description": "Exponents for d functions",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.AE_BASIS.D_EXPONENTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.AE_BASIS"
-      ]
-    }, {
-      "description": "Main quantum numbers for d functions",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.AE_BASIS.D_QUANTUM_NUMBERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.AE_BASIS"
-      ]
-    }, {
-      "description": "Cutoff of overlap matrix eigenvalues included into basis",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.AE_BASIS.EPS_EIGENVALUE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.AE_BASIS"
-      ]
-    }, {
-      "description": "Exponents for f functions",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.AE_BASIS.F_EXPONENTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.AE_BASIS"
-      ]
-    }, {
-      "description": "Main quantum numbers for f functions",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.AE_BASIS.F_QUANTUM_NUMBERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.AE_BASIS"
-      ]
-    }, {
-      "description": "Geometrical basis: starting value a in a*C^k",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.AE_BASIS.GEO_START_VALUE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.AE_BASIS"
-      ]
-    }, {
-      "description": "Geometrical basis: factor C in a*C^k",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.AE_BASIS.GEOMETRICAL_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.AE_BASIS"
-      ]
-    }, {
-      "description": "Number of radial grid points",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.AE_BASIS.GRID_POINTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.AE_BASIS"
-      ]
-    }, {
-      "description": "Number of Gaussian type functions for s, p, d, ...",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.AE_BASIS.NUM_GTO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.AE_BASIS"
-      ]
-    }, {
-      "description": "Number of Slater type functions for s, p, d, ...",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.AE_BASIS.NUM_SLATER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.AE_BASIS"
-      ]
-    }, {
-      "description": "Exponents for p functions",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.AE_BASIS.P_EXPONENTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.AE_BASIS"
-      ]
-    }, {
-      "description": "Main quantum numbers for p functions",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.AE_BASIS.P_QUANTUM_NUMBERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.AE_BASIS"
-      ]
-    }, {
-      "description": "Algorithm to construct the atomic radial grids",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.AE_BASIS.QUADRATURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.AE_BASIS"
-      ]
-    }, {
-      "description": "Exponents for s functions",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.AE_BASIS.S_EXPONENTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.AE_BASIS"
-      ]
-    }, {
-      "description": "Main quantum numbers for s functions",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.AE_BASIS.S_QUANTUM_NUMBERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.AE_BASIS"
-      ]
-    }, {
-      "description": "Starting index for Geometrical Basis sets",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.AE_BASIS.START_INDEX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.AE_BASIS"
-      ]
-    }, {
-      "description": "Specify the atomic number",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.ATOMIC_NUMBER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM"
-      ]
-    }, {
-      "description": "Specifies the number of states calculated per l value",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.CALCULATE_STATES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM"
-      ]
-    }, {
-      "description": "Specifies the core electrons for a pseudopotential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.CORE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM"
-      ]
-    }, {
-      "description": "Method to calculate Coulomb integrals",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.COULOMB_INTEGRALS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM"
-      ]
-    }, {
-      "description": "Specifies the electron configuration. Optional the multiplicity (m) and a core state [XX] can be declared",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.ELECTRON_CONFIGURATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM"
-      ]
-    }, {
-      "description": "Specify the element to be calculated",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.ELEMENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM"
-      ]
-    }, {
-      "description": "Method to calculate Exchange integrals",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.EXCHANGE_INTEGRALS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM"
-      ]
-    }, {
-      "description": "Specifies the largest angular momentum calculated [0-3]",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.MAX_ANGULAR_MOMENTUM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM"
-      ]
-    }, {
-      "description": "Specifies the filename containing the external vxc",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.EXTERNAL_VXC.FILE_VXC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.EXTERNAL_VXC"
-      ]
-    }, {
-      "description": "Tolerance in the equivalence of read-grid in ZMP method",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.EXTERNAL_VXC.GRID_TOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.EXTERNAL_VXC"
-      ]
-    }, {
-      "description": "Type of electronic structure method to be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.METHOD_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD"
-      ]
-    }, {
-      "description": "Type of scalar relativistic method to be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.RELATIVISTIC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD"
-      ]
-    }, {
-      "description": "Which model for the coupling constant integration should be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.ADIABATIC_RESCALING.FUNCTIONAL_MODEL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.ADIABATIC_RESCALING"
-      ]
-    }, {
-      "description": "Which Hybrid functional should be used. (Has to be consistent with the definitions in XC and HF).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.ADIABATIC_RESCALING.FUNCTIONAL_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.ADIABATIC_RESCALING"
-      ]
-    }, {
-      "description": "The point to be used along the adiabatic curve (0 &#60; λ &#60; 1)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.ADIABATIC_RESCALING.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.ADIABATIC_RESCALING"
-      ]
-    }, {
-      "description": "Long-range parameter",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.ADIABATIC_RESCALING.OMEGA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.ADIABATIC_RESCALING"
-      ]
-    }, {
-      "description": "The cutoff on the density used by the xc calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.DENSITY_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC"
-      ]
-    }, {
-      "description": "Parameter for the smoothing procedure inxc calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.DENSITY_SMOOTH_CUTOFF_RANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC"
-      ]
-    }, {
-      "description": "Select the code for xc calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.FUNCTIONAL_ROUTINE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC"
-      ]
-    }, {
-      "description": "The cutoff on the gradient of the density used by the xc calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.GRADIENT_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC"
-      ]
-    }, {
-      "description": "The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard Hartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential calculation this should be set to 1.0, otherwise all parts are multiplied with this factor.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.FRACTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.HF_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.HF_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.HF_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.HF_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.HF_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.HF_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.HF_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.HF_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.HF_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.HF_INFO"
-      ]
-    }, {
-      "description": "Accuracy of iterative RI fit",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.HFX_RI.EPS_OPTIMIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.HFX_RI"
-      ]
-    }, {
-      "description": "Accuracy of geminal integral evaluation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.HFX_RI.EPS_SCREENING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.HFX_RI"
-      ]
-    }, {
-      "description": "Maximum number of iteration in RI fit",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.HFX_RI.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.HFX_RI"
-      ]
-    }, {
-      "description": "Determines cutoff radius for the truncated 1/r potential. Only valid when doing truncated calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.INTERACTION_POTENTIAL.CUTOFF_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Parameter for short/longrange interaction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.INTERACTION_POTENTIAL.OMEGA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Which interaction potential should be used (Coulomb, longrange or shortrange).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.INTERACTION_POTENTIAL.POTENTIAL_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when doing a mixed potential calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.INTERACTION_POTENTIAL.SCALE_COULOMB",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Scales Hartree-Fock contribution arising from a gaussian potential. Only valid when doing a mixed potential calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.INTERACTION_POTENTIAL.SCALE_GAUSSIAN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Scales Hartree-Fock contribution arising from a longrange potential. Only valid when doing a mixed potential calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.INTERACTION_POTENTIAL.SCALE_LONGRANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Location of the file t_c_g.dat that contains the data for the evaluation of the truncated gamma function",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.INTERACTION_POTENTIAL.T_C_G_DATA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Determines the blocking used for the atomic quartet loops. A proper choice can speedup the calculation. The default (-1) is automatic.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.LOAD_BALANCE.BLOCK_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.LOAD_BALANCE"
-      ]
-    }, {
-      "description": "Number of bins per process used to group atom quartets.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.LOAD_BALANCE.NBINS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.LOAD_BALANCE"
-      ]
-    }, {
-      "description": "This flag controls the randomization of the bin assignment to processes. For highly ordered input structures with a bad load balance, setting this flag to TRUE might improve.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.LOAD_BALANCE.RANDOMIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.LOAD_BALANCE"
-      ]
-    }, {
-      "description": "Scaling factor to scale eps_schwarz. Storage threshold for compression will be EPS_SCHWARZ*EPS_STORAGE_SCALING.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.MEMORY.EPS_STORAGE_SCALING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.MEMORY"
-      ]
-    }, {
-      "description": "Defines the maximum amount of disk space [MB] used to store precomputed compressed four-center integrals. If 0, nothing is stored to disk",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.MEMORY.MAX_DISK_SPACE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.MEMORY"
-      ]
-    }, {
-      "description": "Defines the maximum amount of memory [MB] to be consumed by the full HFX module. All temporary buffers and helper arrays are subtracted from this number. What remains will be used for storage of integrals. NOTE: This number is assumed to represent the memory available to one MPI process. When running a threaded version, cp2k automatically takes care of distributing the memory among all the threads within a process.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.MEMORY.MAX_MEMORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.MEMORY"
-      ]
-    }, {
-      "description": "Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a directory.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.MEMORY.STORAGE_LOCATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.MEMORY"
-      ]
-    }, {
-      "description": "Determines whether the derivative ERI's should be stored to RAM or not. Only meaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY, i.e. the memory is shared wit the energy ERI's.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.MEMORY.TREAT_FORCES_IN_CORE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.MEMORY"
-      ]
-    }, {
-      "description": "Number of shells taken into account for periodicity. By default, cp2k tries to automatically evaluate this number. This algorithm might be to conservative, resulting in some overhead. You can try to adjust this number in order to make a calculation cheaper.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.PERIODIC.NUMBER_OF_SHELLS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.PERIODIC"
-      ]
-    }, {
-      "description": "Improve the performance of pw_hfx at the cost of some additional memory by storing the realspace representation of PW_HFX_BLOCKSIZE states.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.PW_HFX_BLOCKSIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF"
-      ]
-    }, {
-      "description": "Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored, and intended for debugging only.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.PW_HFX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF"
-      ]
-    }, {
-      "description": "Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold. This will be approximately the accuracy of the forces,  and should normally be similar to EPS_SCF",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.SCREENING.EPS_SCHWARZ_FORCES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.SCREENING"
-      ]
-    }, {
-      "description": "Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.SCREENING.EPS_SCHWARZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.SCREENING"
-      ]
-    }, {
-      "description": "Recalculates integrals on the fly if the actual density matrix is larger by a given factor than the initial one. If the factor is set to 0.0_dp, this feature is disabled.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.SCREENING.P_SCREEN_CORRECTION_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.SCREENING"
-      ]
-    }, {
-      "description": "Screen on an initial density matrix. For the first MD step this matrix must be provided by a Restart File.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.SCREENING.SCREEN_ON_INITIAL_P",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.SCREENING"
-      ]
-    }, {
-      "description": "Screens the electronic repulsion integrals for the forces using the density matrix. This results in a significant speedup for large systems, but might require a somewhat tigher EPS_SCHWARZ_FORCES.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.SCREENING.SCREEN_P_FORCES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF.SCREENING"
-      ]
-    }, {
-      "description": "Determines how spin denisities are taken into account. If true, the beta spin density is included via a second in core call. If false, alpha and beta spins are done in one shot",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.HF.TREAT_LSD_IN_CORE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF"
-      ]
-    }, {
-      "description": "The cutoff on tau used by the xc calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.TAU_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC"
-      ]
-    }, {
-      "description": "The cutoff of the FFT grid used in the calculation of the nonlocal vdW functional [Ry].",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.NON_LOCAL.CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.NON_LOCAL"
-      ]
-    }, {
-      "description": "Name of the kernel data file, may include a path.vdW_kernel_table.dat is for DRSLL and LMKLL andrVV10_kernel_table.dat is for rVV10.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.NON_LOCAL.KERNEL_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.NON_LOCAL"
-      ]
-    }, {
-      "description": "Parameters b and C of the rVV10 functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.NON_LOCAL.PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.NON_LOCAL"
-      ]
-    }, {
-      "description": "Type of functional (the corresponding kernel data file should be selected).Allows for common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.NON_LOCAL.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.NON_LOCAL"
-      ]
-    }, {
-      "description": "Extensive output for non local functionals",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.NON_LOCAL.VERBOSE_OUTPUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.NON_LOCAL"
-      ]
-    }, {
-      "description": "Specifies the coordination number of a set of atoms for the C9 term in DFT-D3.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.ATOM_COORDINATION_NUMBERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Specifies parameters for atom types (in atomic units). If not provided default parameters are used (DFT-D2).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.ATOMPARM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Calculate C9 terms in DFT-D3 model",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.CALCULATE_C9_TERM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method, if set to zero CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.D3_SCALING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ) method, if set to zero CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.D3BJ_SCALING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Cutoff value for coordination number function (DFT-D3 method)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.EPS_CN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Prefactor in exponential damping factor (DFT-D2 potential)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.EXP_PRE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Specifies the coordination number for a kind for the C9 term in DFT-D3.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.KIND_COORDINATION_NUMBERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Calculate a long range correction to the DFT-D3 model",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.LONG_RANGE_CORRECTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Name of the parameter file, may include a path",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PARAMETER_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD"
-      ]
-    }, {
-      "description": "Range of potential. The cutoff will be 2 times this value",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.R_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Calculate C9 terms in DFT-D3 model using reference coordination numbers",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.REFERENCE_C9_TERM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Use parameters for this specific density functional. For available D3 and D3(BJ) parameters see: http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionals.html, http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionalsbj.html",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.REFERENCE_FUNCTIONAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "XC Functional dependent scaling parameter, if set to zero CP2K attempts to guess the xc functional that is in use and sets the associated scaling parameter.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.SCALING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Type of potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Extensive output for the DFT-D2 and DFT-D3 models",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.VERBOSE_OUTPUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Type of dispersion/vdW functional or potential to use",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.VDW_POTENTIAL.POTENTIAL_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL"
-      ]
-    }, {
-      "description": "Calculate the condition number of the (P|Q) matrix for the RI methods.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.CALC_COND_NUM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Size of the column block used in the SCALAPACK block cyclic data distribution.Default is (COL_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.COL_BLOCK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Convergence threshold for the solution of the Z-vector equations. The Z-vector equations have the form of a linear system of equations Ax=b, convergence is achieved when |Ax-b|<=EPS_CONV.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.CPHF.EPS_CONV",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.CPHF"
-      ]
-    }, {
-      "description": "Maximum number of iterations allowed for the solution of the Z-vector equations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.CPHF.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.CPHF"
-      ]
-    }, {
-      "description": "Send big messages between processes (useful for >48 processors).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.DIRECT_CANONICAL.BIG_SEND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.DIRECT_CANONICAL"
-      ]
-    }, {
-      "description": "Group size used in the computation of the integrals. Default is to use all processors (GROUP_SIZE=-1).A smaller group size (for example the node size), might a better choice if the actual MP2 time is large compared to integral computation time. This is usually the case if the total number of processors is not too large.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.GROUP_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Which interaction potential should be used (Coulomb, TShPSC operator).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.INTERACTION_POTENTIAL.POTENTIAL_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Determines truncation radius for the truncated TShPSC potential. Only valid when doing truncated calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.INTERACTION_POTENTIAL.TRUNCATION_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Location of the file TShPSC.dat that contains the data for the evaluation of the TShPSC G0",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.INTERACTION_POTENTIAL.TSHPSC_DATA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Maximum allowed total memory usage during MP2 methods [Mb].",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.MEMORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Which method should be used to compute the MP2 energy",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.MP2_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.MP2_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.MP2_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.MP2_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.MP2_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.MP2_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.MP2_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.MP2_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.MP2_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.MP2_INFO"
-      ]
-    }, {
-      "description": "Specifies the size of the auxiliary basis set automatically generated as initial guess. This will be effective only if RI_AUX_BASIS_SET in the KIND section and NUM_FUNC are not specified.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.OPT_RI_BASIS.BASIS_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.OPT_RI_BASIS"
-      ]
-    }, {
-      "description": "Target accuracy in the relative deviation of the amplitudes calculated with and without RI approximation, (more details in Chem.Phys.Lett.294(1998)143).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.OPT_RI_BASIS.DELTA_I_REL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.OPT_RI_BASIS"
-      ]
-    }, {
-      "description": "Target accuracy in the absolute difference between the RI-MP2 and the exact MP2 energy, DRI=ABS(E_MP2-E_RI-MP2).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.OPT_RI_BASIS.DELTA_RI",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.OPT_RI_BASIS"
-      ]
-    }, {
-      "description": "The derivatives of the MP2 energy with respect to the exponents of the basis are calculated numerically. The change in the exponent a_i employed for the numerical evaluation is defined as h_i=EPS_DERIV*a_i.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.OPT_RI_BASIS.EPS_DERIV",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.OPT_RI_BASIS"
-      ]
-    }, {
-      "description": "Specifies the maximum number of steps in the RI basis optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.OPT_RI_BASIS.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.OPT_RI_BASIS"
-      ]
-    }, {
-      "description": "Specifies the number of function, for each angular momentum (s, p, d ...), employed in the automatically generated initial guess. This will be effective only if RI_AUX_BASIS_SET in the KIND section is not specified.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.OPT_RI_BASIS.NUM_FUNC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.OPT_RI_BASIS"
-      ]
-    }, {
-      "description": "Number of quadrature points for the numerical integration in the RI-SOS-MP2-Laplace method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_LAPLACE.QUADRATURE_POINTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_LAPLACE"
-      ]
-    }, {
-      "description": "Group size for the integration in the Laplace method, that is the number of processes involved in the computation of each integration point. SIZE_INTEG_GROUP has to be a multiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1) is automatic.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_LAPLACE.SIZE_INTEG_GROUP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_LAPLACE"
-      ]
-    }, {
-      "description": "Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE reduces communication but requires more memory. The default (-1) is automatic.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_MP2.BLOCK_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_MP2"
-      ]
-    }, {
-      "description": "Threshold for discriminate if a given ij pairs of the unrelaxed MP2 density matrix has to be calculated with a canonical reformulation based on the occupied eigenvalues differences.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_MP2.EPS_CANONICAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_MP2"
-      ]
-    }, {
-      "description": "Free the buffer containing the 4 center integrals used in the Hartree-Fock exchange calculation. This will be effective only for gradients calculations, since for the energy only case, the buffers are released by default. (Right now debugging only).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_MP2.FREE_HFX_BUFFER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_MP2"
-      ]
-    }, {
-      "description": "The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard Hartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential calculation this should be set to 1.0, otherwise all parts are multiplied with this factor.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.FRACTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO"
-      ]
-    }, {
-      "description": "Accuracy of iterative RI fit",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.HFX_RI.EPS_OPTIMIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.HFX_RI"
-      ]
-    }, {
-      "description": "Accuracy of geminal integral evaluation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.HFX_RI.EPS_SCREENING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.HFX_RI"
-      ]
-    }, {
-      "description": "Maximum number of iteration in RI fit",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.HFX_RI.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.HFX_RI"
-      ]
-    }, {
-      "description": "Determines cutoff radius for the truncated 1/r potential. Only valid when doing truncated calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL.CUTOFF_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Parameter for short/longrange interaction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL.OMEGA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Which interaction potential should be used (Coulomb, longrange or shortrange).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL.POTENTIAL_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when doing a mixed potential calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL.SCALE_COULOMB",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Scales Hartree-Fock contribution arising from a gaussian potential. Only valid when doing a mixed potential calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL.SCALE_GAUSSIAN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Scales Hartree-Fock contribution arising from a longrange potential. Only valid when doing a mixed potential calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL.SCALE_LONGRANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Location of the file t_c_g.dat that contains the data for the evaluation of the truncated gamma function",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL.T_C_G_DATA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Determines the blocking used for the atomic quartet loops. A proper choice can speedup the calculation. The default (-1) is automatic.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.LOAD_BALANCE.BLOCK_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.LOAD_BALANCE"
-      ]
-    }, {
-      "description": "Number of bins per process used to group atom quartets.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.LOAD_BALANCE.NBINS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.LOAD_BALANCE"
-      ]
-    }, {
-      "description": "This flag controls the randomization of the bin assignment to processes. For highly ordered input structures with a bad load balance, setting this flag to TRUE might improve.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.LOAD_BALANCE.RANDOMIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.LOAD_BALANCE"
-      ]
-    }, {
-      "description": "Scaling factor to scale eps_schwarz. Storage threshold for compression will be EPS_SCHWARZ*EPS_STORAGE_SCALING.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.MEMORY.EPS_STORAGE_SCALING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.MEMORY"
-      ]
-    }, {
-      "description": "Defines the maximum amount of disk space [MB] used to store precomputed compressed four-center integrals. If 0, nothing is stored to disk",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.MEMORY.MAX_DISK_SPACE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.MEMORY"
-      ]
-    }, {
-      "description": "Defines the maximum amount of memory [MB] to be consumed by the full HFX module. All temporary buffers and helper arrays are subtracted from this number. What remains will be used for storage of integrals. NOTE: This number is assumed to represent the memory available to one MPI process. When running a threaded version, cp2k automatically takes care of distributing the memory among all the threads within a process.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.MEMORY.MAX_MEMORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.MEMORY"
-      ]
-    }, {
-      "description": "Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a directory.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.MEMORY.STORAGE_LOCATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.MEMORY"
-      ]
-    }, {
-      "description": "Determines whether the derivative ERI's should be stored to RAM or not. Only meaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY, i.e. the memory is shared wit the energy ERI's.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.MEMORY.TREAT_FORCES_IN_CORE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.MEMORY"
-      ]
-    }, {
-      "description": "Number of shells taken into account for periodicity. By default, cp2k tries to automatically evaluate this number. This algorithm might be to conservative, resulting in some overhead. You can try to adjust this number in order to make a calculation cheaper.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.PERIODIC.NUMBER_OF_SHELLS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.PERIODIC"
-      ]
-    }, {
-      "description": "Improve the performance of pw_hfx at the cost of some additional memory by storing the realspace representation of PW_HFX_BLOCKSIZE states.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.PW_HFX_BLOCKSIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored, and intended for debugging only.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.PW_HFX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold. This will be approximately the accuracy of the forces,  and should normally be similar to EPS_SCF",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.SCREENING.EPS_SCHWARZ_FORCES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.SCREENING"
-      ]
-    }, {
-      "description": "Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.SCREENING.EPS_SCHWARZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.SCREENING"
-      ]
-    }, {
-      "description": "Recalculates integrals on the fly if the actual density matrix is larger by a given factor than the initial one. If the factor is set to 0.0_dp, this feature is disabled.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.SCREENING.P_SCREEN_CORRECTION_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.SCREENING"
-      ]
-    }, {
-      "description": "Screen on an initial density matrix. For the first MD step this matrix must be provided by a Restart File.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.SCREENING.SCREEN_ON_INITIAL_P",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.SCREENING"
-      ]
-    }, {
-      "description": "Screens the electronic repulsion integrals for the forces using the density matrix. This results in a significant speedup for large systems, but might require a somewhat tigher EPS_SCHWARZ_FORCES.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.SCREENING.SCREEN_P_FORCES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.SCREENING"
-      ]
-    }, {
-      "description": "Determines how spin denisities are taken into account. If true, the beta spin density is included via a second in core call. If false, alpha and beta spins are done in one shot",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.TREAT_LSD_IN_CORE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Use the Minimax quadrature scheme for performing the numerical integration. Maximum number of quadrature point limited to 20.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.MINIMAX_QUADRATURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA"
-      ]
-    }, {
-      "description": "Matrix multiplication style for the Q matrix.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.MM_STYLE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA"
-      ]
-    }, {
-      "description": "Number of quadrature points for the numerical integration in the RI-RPA method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.QUADRATURE_POINTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA"
-      ]
-    }, {
-      "description": "Group size for frequency integration, that is the number of processes involved in the computation of each integration point. SIZE_FREQ_INTEG_GROUP has to be a multiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1) is automatic.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.SIZE_FREQ_INTEG_GROUP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA"
-      ]
-    }, {
-      "description": "Size of the row block used in the SCALAPACK block cyclic data distribution.Default is (ROW_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.ROW_BLOCK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Scaling factor of the singlet energy component (opposite spin, OS).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.SCALE_S",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Scaling factor of the triplet energy component (same spin, SS).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.SCALE_T",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "The cutoff of the finest grid level in the MP2 gpw integration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.WFC_GPW.CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.WFC_GPW"
-      ]
-    }, {
-      "description": "Determines a threshold for the DBCSR based multiply (usually 10 times smaller than EPS_GRID).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.WFC_GPW.EPS_FILTER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.WFC_GPW"
-      ]
-    }, {
-      "description": "Determines a threshold for the GPW based integration",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.WFC_GPW.EPS_GRID",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.WFC_GPW"
-      ]
-    }, {
-      "description": "How much output is written by the individual groups.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.WFC_GPW.PRINT_LEVEL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.WFC_GPW"
-      ]
-    }, {
-      "description": "Determines the grid at which a Gaussian is mapped.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.WF_CORRELATION.WFC_GPW.REL_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.WFC_GPW"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE88.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE88"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE88.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE88"
-      ]
-    }, {
-      "description": "Potential parameter in erf(omega*r)/r",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE88_LR.OMEGA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE88_LR"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE88_LR.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE88_LR"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE88_LR.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE88_LR"
-      ]
-    }, {
-      "description": "Defines the parameter of the adiabatic curve",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC"
-      ]
-    }, {
-      "description": "Potential parameter in erf(omega*r)/r",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC.OMEGA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC"
-      ]
-    }, {
-      "description": "switches between the B97 and Grimme parametrization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE97.PARAMETRIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE97"
-      ]
-    }, {
-      "description": "scales the correlation part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE97.SCALE_C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE97"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional, if -1 the default for the given parametrization is used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE97.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE97"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE97.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE97"
-      ]
-    }, {
-      "description": "Defines the cutoff radius for the truncation. If put to zero, the standard full range potential will be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE_ROUSSEL.CUTOFF_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE_ROUSSEL"
-      ]
-    }, {
-      "description": "Parameter in the exchange hole. Usually this is put to 1.0 or 0.8",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE_ROUSSEL.GAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE_ROUSSEL"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE_ROUSSEL.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE_ROUSSEL"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE_ROUSSEL.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE_ROUSSEL"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BEEF.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BEEF"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BEEF.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BEEF"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.CS1.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.CS1"
-      ]
-    }, {
-      "description": "Defines cutoff for lower integration boundary",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.GV09.CUTOFF_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.GV09"
-      ]
-    }, {
-      "description": "Parameter for Becke Roussel hole",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.GV09.GAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.GV09"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.GV09.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.GV09"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.GV09.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.GV09"
-      ]
-    }, {
-      "description": "Which version of the parameters should be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.HCTH.PARAMETER_SET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.HCTH"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.HCTH.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.HCTH"
-      ]
-    }, {
-      "description": "Which one of the KE_GGA functionals should be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.KE_GGA.FUNCTIONAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.KE_GGA"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.KE_GGA.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.KE_GGA"
-      ]
-    }, {
-      "description": "names of the functionals, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise list of available functionals depends on the version of libxc interfaced (currently 2.0.1).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.KE_LIBXC.FUNCTIONAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.KE_LIBXC"
-      ]
-    }, {
-      "description": "parameters of the functionals",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.KE_LIBXC.PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.KE_LIBXC"
-      ]
-    }, {
-      "description": "scaling factors of the functionals",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.KE_LIBXC.SCALE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.KE_LIBXC"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.KE_LIBXC.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.KE_LIBXC"
-      ]
-    }, {
-      "description": "Defines cutoff for lower integration boundary",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LDA_HOLE_T_C_LR.CUTOFF_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LDA_HOLE_T_C_LR"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LDA_HOLE_T_C_LR.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LDA_HOLE_T_C_LR"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LDA_HOLE_T_C_LR.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LDA_HOLE_T_C_LR"
-      ]
-    }, {
-      "description": "names of the functionals, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise list of available functionals depends on the version of libxc interfaced (currently 2.0.1).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LIBXC.FUNCTIONAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LIBXC"
-      ]
-    }, {
-      "description": "parameters of the functionals",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LIBXC.PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LIBXC"
-      ]
-    }, {
-      "description": "scaling factors of the functionals",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LIBXC.SCALE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LIBXC"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LIBXC.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LIBXC"
-      ]
-    }, {
-      "description": "scales the correlation part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LYP.SCALE_C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LYP"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LYP.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LYP"
-      ]
-    }, {
-      "description": "Defines the parameter of the adiabatic curve.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LYP_ADIABATIC.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LYP_ADIABATIC"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LYP_ADIABATIC.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LYP_ADIABATIC"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.OPTX.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.OPTX"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.OPTX.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.OPTX"
-      ]
-    }, {
-      "description": "scales the correlation part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.P86C.SCALE_C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.P86C"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.P86C.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.P86C"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PADE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PADE"
-      ]
-    }, {
-      "description": "switches between the different parametrizations of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PBE.PARAMETRIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PBE"
-      ]
-    }, {
-      "description": "scales the correlation part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PBE.SCALE_C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PBE"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PBE.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PBE"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PBE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PBE"
-      ]
-    }, {
-      "description": "Defines cutoff for lower integration boundary",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PBE_HOLE_T_C_LR.CUTOFF_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PBE_HOLE_T_C_LR"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PBE_HOLE_T_C_LR.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PBE_HOLE_T_C_LR"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PBE_HOLE_T_C_LR.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PBE_HOLE_T_C_LR"
-      ]
-    }, {
-      "description": "Which one of parametrizations should be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PW92.PARAMETRIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PW92"
-      ]
-    }, {
-      "description": "Scaling of the energy functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PW92.SCALE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PW92"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PW92.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PW92"
-      ]
-    }, {
-      "description": "Which one of parametrizations should be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PZ81.PARAMETRIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PZ81"
-      ]
-    }, {
-      "description": "scales the correlation part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PZ81.SCALE_C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PZ81"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PZ81.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PZ81"
-      ]
-    }, {
-      "description": "Shortcut for the most common functional combinations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.TF.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.TF"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.TFW.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.TFW"
-      ]
-    }, {
-      "description": "scales the correlation part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.TPSS.SCALE_C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.TPSS"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.TPSS.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.TPSS"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.TPSS.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.TPSS"
-      ]
-    }, {
-      "description": "Which version of the VWN functional should be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.VWN.FUNCTIONAL_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.VWN"
-      ]
-    }, {
-      "description": "scales the correlation part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.VWN.SCALE_C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.VWN"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.VWN.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.VWN"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.XALPHA.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.XALPHA"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.XALPHA.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.XALPHA"
-      ]
-    }, {
-      "description": "Value of the xa parameter (this does not change the exponent, just the mixing)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.XALPHA.XA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.XALPHA"
-      ]
-    }, {
-      "description": "Which one of the XGGA functionals should be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.XGGA.FUNCTIONAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.XGGA"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.XGGA.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.XGGA"
-      ]
-    }, {
-      "description": "screening parameter",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.XWPBE.OMEGA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.XWPBE"
-      ]
-    }, {
-      "description": "scales the exchange part of the original hole PBE-functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.XWPBE.SCALE_X0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.XWPBE"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.XWPBE.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.XWPBE"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_FUNCTIONAL.XWPBE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.XWPBE"
-      ]
-    }, {
-      "description": "Uses a finer grid only to calculate the xc",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_GRID.USE_FINER_GRID",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_GRID"
-      ]
-    }, {
-      "description": "The method used to compute the derivatives",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_GRID.XC_DERIV",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_GRID"
-      ]
-    }, {
-      "description": "The density smoothing used for the xc calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_GRID.XC_SMOOTH_RHO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_GRID"
-      ]
-    }, {
-      "description": "How to determine the total energy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_POTENTIAL.ENERGY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_POTENTIAL"
-      ]
-    }, {
-      "description": "Value of the alpha parameter (default = 1.19).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_POTENTIAL.SAOP.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_POTENTIAL.SAOP"
-      ]
-    }, {
-      "description": "Value of the beta parameter (default = 0.01).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_POTENTIAL.SAOP.BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_POTENTIAL.SAOP"
-      ]
-    }, {
-      "description": "Value of the K_rho parameter (default = 0.42).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.XC.XC_POTENTIAL.SAOP.K_RHO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_POTENTIAL.SAOP"
-      ]
-    }, {
-      "description": "read external density from density matrix",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.ZMP.DM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.ZMP"
-      ]
-    }, {
-      "description": "Specifies the filename containing the target density",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.ZMP.FILE_DENSITY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.ZMP"
-      ]
-    }, {
-      "description": "Tolerance in the equivalence of read-grid in ZMP method",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.ZMP.GRID_TOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.ZMP"
-      ]
-    }, {
-      "description": "Parameter used for the constraint in ZMP method",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.ZMP.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.ZMP"
-      ]
-    }, {
-      "description": "Specifies the filename containing the restart file density",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.METHOD.ZMP.RESTART.FILE_RESTART",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.ZMP.RESTART"
-      ]
-    }, {
-      "description": "Damping parameter for extrapolation method",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.OPTIMIZATION.DAMPING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.OPTIMIZATION"
-      ]
-    }, {
-      "description": "Starting DIIS method at convergence to EPS_DIIS",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.OPTIMIZATION.EPS_DIIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.OPTIMIZATION"
-      ]
-    }, {
-      "description": "Convergence criterion for SCF",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.OPTIMIZATION.EPS_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.OPTIMIZATION"
-      ]
-    }, {
-      "description": "Maximum number of iterations for optimization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.OPTIMIZATION.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.OPTIMIZATION"
-      ]
-    }, {
-      "description": "Maximum number of DIIS vectors",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.OPTIMIZATION.N_DIIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.OPTIMIZATION"
-      ]
-    }, {
-      "description": "Definition of confinement potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.POTENTIAL.CONFINEMENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.POTENTIAL"
-      ]
-    }, {
-      "description": "CP2K Pseudo Potential Standard Format (GTH, ALL or KG)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.POTENTIAL.GTH_POTENTIAL.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.POTENTIAL.GTH_POTENTIAL"
-      ]
-    }, {
-      "description": "Name of the pseudo potential file, may include a path",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.POTENTIAL.POTENTIAL_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.POTENTIAL"
-      ]
-    }, {
-      "description": "The name of the pseudopotential for the defined kind.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.POTENTIAL.POTENTIAL_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.POTENTIAL"
-      ]
-    }, {
-      "description": "Pseudopotential type",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.POTENTIAL.PSEUDO_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.POTENTIAL"
-      ]
-    }, {
-      "description": "Final accuracy requested in optimization (RHOEND)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.POWELL.ACCURACY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.POWELL"
-      ]
-    }, {
-      "description": "Maximum number of function evaluations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.POWELL.MAX_FUN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.POWELL"
-      ]
-    }, {
-      "description": "Multiply Rcov integration limit for charge conservation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.POWELL.RCOV_MULTIPLICATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.POWELL"
-      ]
-    }, {
-      "description": "Initial step size for search algorithm (RHOBEG)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.POWELL.STEP_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.POWELL"
-      ]
-    }, {
-      "description": "Target accuracy for semicore state eigenvalues in pseudopotential optimization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.POWELL.TARGET_POT_SEMICORE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.POWELL"
-      ]
-    }, {
-      "description": "Target accuracy for valence state eigenvalues in pseudopotential optimization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.POWELL.TARGET_POT_VALENCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.POWELL"
-      ]
-    }, {
-      "description": "Target accuracy for virtual state eigenvalues in pseudopotential optimization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.POWELL.TARGET_POT_VIRTUAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.POWELL"
-      ]
-    }, {
-      "description": "Weight for different electronic states in optimization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.POWELL.WEIGHT_ELECTRON_CONFIGURATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.POWELL"
-      ]
-    }, {
-      "description": "Weight for different methods in optimization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.POWELL.WEIGHT_METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.POWELL"
-      ]
-    }, {
-      "description": "Weight for node mismatch in pseudopotential optimization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.POWELL.WEIGHT_POT_NODE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.POWELL"
-      ]
-    }, {
-      "description": "Weight for semi core states in pseudopotential optimization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.POWELL.WEIGHT_POT_SEMICORE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.POWELL"
-      ]
-    }, {
-      "description": "Weight for valence states in pseudopotential optimization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.POWELL.WEIGHT_POT_VALENCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.POWELL"
-      ]
-    }, {
-      "description": "Weight for virtual states in pseudopotential optimization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.POWELL.WEIGHT_POT_VIRTUAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.POWELL"
-      ]
-    }, {
-      "description": "Weight for the wavefunctions at r=0 (only occupied states)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.POWELL.WEIGHT_PSIR0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.POWELL"
-      ]
-    }, {
-      "description": "CP2K Basis Set Standard Format",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.PP_BASIS.BASIS.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.PP_BASIS.BASIS"
-      ]
-    }, {
-      "description": "Name of the basis set file, may include a path",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.PP_BASIS.BASIS_SET_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.PP_BASIS"
-      ]
-    }, {
-      "description": "The contracted Gaussian basis set",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.PP_BASIS.BASIS_SET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.PP_BASIS"
-      ]
-    }, {
-      "description": "Basis set type",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.PP_BASIS.BASIS_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.PP_BASIS"
-      ]
-    }, {
-      "description": "Exponents for d functions",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.PP_BASIS.D_EXPONENTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.PP_BASIS"
-      ]
-    }, {
-      "description": "Main quantum numbers for d functions",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.PP_BASIS.D_QUANTUM_NUMBERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.PP_BASIS"
-      ]
-    }, {
-      "description": "Cutoff of overlap matrix eigenvalues included into basis",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.PP_BASIS.EPS_EIGENVALUE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.PP_BASIS"
-      ]
-    }, {
-      "description": "Exponents for f functions",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.PP_BASIS.F_EXPONENTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.PP_BASIS"
-      ]
-    }, {
-      "description": "Main quantum numbers for f functions",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.PP_BASIS.F_QUANTUM_NUMBERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.PP_BASIS"
-      ]
-    }, {
-      "description": "Geometrical basis: starting value a in a*C^k",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.PP_BASIS.GEO_START_VALUE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.PP_BASIS"
-      ]
-    }, {
-      "description": "Geometrical basis: factor C in a*C^k",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.PP_BASIS.GEOMETRICAL_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.PP_BASIS"
-      ]
-    }, {
-      "description": "Number of radial grid points",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.PP_BASIS.GRID_POINTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.PP_BASIS"
-      ]
-    }, {
-      "description": "Number of Gaussian type functions for s, p, d, ...",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.PP_BASIS.NUM_GTO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.PP_BASIS"
-      ]
-    }, {
-      "description": "Number of Slater type functions for s, p, d, ...",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.PP_BASIS.NUM_SLATER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.PP_BASIS"
-      ]
-    }, {
-      "description": "Exponents for p functions",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.PP_BASIS.P_EXPONENTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.PP_BASIS"
-      ]
-    }, {
-      "description": "Main quantum numbers for p functions",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.PP_BASIS.P_QUANTUM_NUMBERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.PP_BASIS"
-      ]
-    }, {
-      "description": "Algorithm to construct the atomic radial grids",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.PP_BASIS.QUADRATURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.PP_BASIS"
-      ]
-    }, {
-      "description": "Exponents for s functions",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.PP_BASIS.S_EXPONENTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.PP_BASIS"
-      ]
-    }, {
-      "description": "Main quantum numbers for s functions",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.PP_BASIS.S_QUANTUM_NUMBERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.PP_BASIS"
-      ]
-    }, {
-      "description": "Starting index for Geometrical Basis sets",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.PP_BASIS.START_INDEX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM.PP_BASIS"
-      ]
-    }, {
-      "description": "Type of run that you want to perform [ENERGY,BASIS_OPTIMIZATION,PSEUDOPOTENTIAL_OPTIMIZATION,,...]",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_ATOM.RUN_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_ATOM"
-      ]
-    }, {
-      "description": "Activates the debugging of the atomic forces",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_DEBUG.DEBUG_FORCES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_DEBUG"
-      ]
-    }, {
-      "description": "Activates the debugging of the stress tensor",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_DEBUG.DEBUG_STRESS_TENSOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_DEBUG"
-      ]
-    }, {
-      "description": "Increment for the calculation of the numerical derivatives",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_DEBUG.DX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_DEBUG"
-      ]
-    }, {
-      "description": "The mismatch between the numerical and the analytical value is not checked for analytical values smaller than this threshold value",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_DEBUG.EPS_NO_ERROR_CHECK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_DEBUG"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_DEBUG.PROGRAM_RUN_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_DEBUG.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_DEBUG.PROGRAM_RUN_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_DEBUG.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_DEBUG.PROGRAM_RUN_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_DEBUG.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_DEBUG.PROGRAM_RUN_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_DEBUG.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_DEBUG.PROGRAM_RUN_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_DEBUG.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Stop the debug run when a mismatch between the numerical and the analytical value is detected",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_DEBUG.STOP_ON_MISMATCH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_DEBUG"
-      ]
-    }, {
-      "description": "Specifies the name of an additional restart file from which selected input sections are read in binary format (see SPLIT_RESTART_FILE).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.BINARY_RESTART_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restarts the given path from the EXTERNAL file. Allows a major flexibility for restarts.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.CUSTOM_PATH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restarts information for AVERAGES.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_AVERAGES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restarts positions and velocities of the Band.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_BAND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restarts the barostat thermostat from the external file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_BAROSTAT_THERMOSTAT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restarts the barostat from the external file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_BAROSTAT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restarts information for BSSE calculations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_BSSE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restarts the cell (and cell_ref) from the EXTERNAL file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_CELL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restarts constraint section. It's necessary when doing restraint calculation to have a perfect energy conservation. For constraints only it's use is optional.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_CONSTRAINT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Takes the positions of the cores from the external file (only if shell-model)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_CORE_POS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Takes the velocities of the shells from the external file (only if shell-model)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_CORE_VELOCITY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restarts the counters in MD schemes",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_COUNTERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "This keyword controls the default value for all possible  restartable keywords, unless explicitly defined. For example setting this keyword to .FALSE. does not restart any quantity. If, at the  same time, one keyword is set to .TRUE. only that quantity will be restarted.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_DEFAULT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restarts information for DIMER geometry optimizations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_DIMER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Specifies the name of restart file (or any other input file) to be read. Only fields relevant to a restart will be used (unless switched off with the keywords in this section)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restarts helium density distributions from PINT%HELIUM%RHO.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_HELIUM_DENSITIES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restart helium forces exerted on the solute from PINT%HELIUM%FORCE.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_HELIUM_FORCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restart helium permutation state from PINT%HELIUM%PERM.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_HELIUM_PERMUTATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restart helium positions from PINT%HELIUM%COORD.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_HELIUM_POS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restarts helium random number generators from PINT%HELIUM%RNG_STATE.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_HELIUM_RNG",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restarts hills from a previous metadynamics run from the EXTERNAL file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_METADYNAMICS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restart with the optimize input variables",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_OPTIMIZE_INPUT_VARIABLES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restart GLE thermostat for beads from PINT%GLE.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_PINT_GLE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restart Nose thermostat for beads from PINT%NOSE.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_PINT_NOSE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restart bead positions from PINT%BEADS%COORD.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_PINT_POS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restart bead velocities from PINT%BEADS%VELOCITY.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_PINT_VEL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Takes the positions from the external file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_POS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restarts the following specific QMMM info: translation vectors.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_QMMM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restarts the random number generator from the external file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_RANDOMG",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restarts information for REAL TIME PROPAGATION and EHRENFEST DYNAMICS.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_RTP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Takes the positions of the shells from the external file (only if shell-model)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_SHELL_POS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restarts the shell thermostat from the external file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_SHELL_THERMOSTAT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Takes the velocities of the shells from the external file (only if shell-model)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_SHELL_VELOCITY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restarts the nose thermostats of the particles from the EXTERNAL file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_THERMOSTAT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Takes the velocities from the external file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_VEL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "Restarts walkers informations from a previous metadynamics run from the EXTERNAL file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_EXT_RESTART.RESTART_WALKERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_EXT_RESTART"
-      ]
-    }, {
-      "description": "If farming should process all jobs in a cyclic way, stopping only if MAX_JOBS_PER_GROUP is exceeded.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.CYCLE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING"
-      ]
-    }, {
-      "description": "Restart a farming job (and should pick up where the previous left off)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.DO_RESTART",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING"
-      ]
-    }, {
-      "description": "gives the exact number of processors for each group.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.GROUP_PARTITION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING"
-      ]
-    }, {
-      "description": "Gives the preferred size of a working group, groups will always be equal or larger than this size.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.GROUP_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING"
-      ]
-    }, {
-      "description": "specifies a list of JOB_IDs on which the current job depends. The current job will not be executed before all the dependencies have finished. The keyword requires a MASTER_SLAVE farming run. Beyond the default case, some special cases might arise: 1) circular dependencies will lead to a deadlock. 2) This keyword is not compatible with CYCLE. 3) MAX_JOBS_PER_GROUP is ignored (though only a total of MAX_JOBS_PER_GROUP*NGROUPS jobs will be executed) 4) dependencies on jobs that will not be executed (due to RESTART or MAX_JOBS_PER_GROUP) are ignored. Additionally, note that, on some file systems,  output (restart) files might not be immediately available on all compute nodes,potentially resulting in unexpected failures.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.JOB.DEPENDENCIES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING.JOB"
-      ]
-    }, {
-      "description": "the directory in which the job should be executed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.JOB.DIRECTORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING.JOB"
-      ]
-    }, {
-      "description": "the filename of the input file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.JOB.INPUT_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING.JOB"
-      ]
-    }, {
-      "description": "An ID used to indentify a job in DEPENDENCIES. JOB_IDs do not need to be unique, dependencies will be on all jobs with a given ID. If no JOB_ID is given, the index of the &JOB section in the input file will be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.JOB.JOB_ID",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING.JOB"
-      ]
-    }, {
-      "description": "the filename of the output file, if not specified will use the project name in the &GLOBAL section.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.JOB.OUTPUT_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING.JOB"
-      ]
-    }, {
-      "description": "If a master-slave setup should be employed, in which one process is used to distribute the tasks. This is most useful to load-balance if not all jobs have the same length, and a lot of CPUs/groups are availabe.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.MASTER_SLAVE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING"
-      ]
-    }, {
-      "description": "maximum number of jobs executed per group",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.MAX_JOBS_PER_GROUP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING"
-      ]
-    }, {
-      "description": "Gives the preferred number of working groups.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.NGROUPS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.PROGRAM_RUN_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.PROGRAM_RUN_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.PROGRAM_RUN_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.PROGRAM_RUN_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.PROGRAM_RUN_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.RESTART.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING.RESTART"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.RESTART.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING.RESTART"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.RESTART.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING.RESTART"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.RESTART.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING.RESTART"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.RESTART.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING.RESTART"
-      ]
-    }, {
-      "description": "Name of the restart file to use for restarting a FARMING run. If not specified the name is determined from PROJECT name.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.RESTART_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING"
-      ]
-    }, {
-      "description": "Time to wait [s] for a new task if no task is currently available, make this zero if no clock is available",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FARMING.WAIT_TIME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FARMING"
-      ]
-    }, {
-      "description": "The total charge for each fragment.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.BSSE.CONFIGURATION.CHARGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.BSSE.CONFIGURATION"
-      ]
-    }, {
-      "description": "Specifies the global configuration using 1 or 0.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.BSSE.CONFIGURATION.GLB_CONF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.BSSE.CONFIGURATION"
-      ]
-    }, {
-      "description": "Specify for each fragment the multiplicity. Two times the total spin plus one. Specify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an even number and 2 (doublet) for an odd number of electrons.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.BSSE.CONFIGURATION.MULTIPLICITY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.BSSE.CONFIGURATION"
-      ]
-    }, {
-      "description": "Specifies the subconfiguration using 1 or 0 belonging to the global configuration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.BSSE.CONFIGURATION.SUB_CONF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.BSSE.CONFIGURATION"
-      ]
-    }, {
-      "description": "Specifies a list of atoms.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.BSSE.FRAGMENT.LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.BSSE.FRAGMENT"
-      ]
-    }, {
-      "description": "The energy computed for each fragment",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.BSSE.FRAGMENT_ENERGIES.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.BSSE.FRAGMENT_ENERGIES"
-      ]
-    }, {
-      "description": "Specifies the algorithm to update block-diagonal ALMOs during the SCF procedure.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_ALGORITHM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF"
-      ]
-    }, {
-      "description": "Target value of the MAX norm of the error",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_OPTIMIZER_DIIS.EPS_ERROR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_OPTIMIZER_DIIS"
-      ]
-    }, {
-      "description": "Maximum number of iterations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_OPTIMIZER_DIIS.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_OPTIMIZER_DIIS"
-      ]
-    }, {
-      "description": "Number of error vectors to be used in the DIIS optimization procedure",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_OPTIMIZER_DIIS.N_DIIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_OPTIMIZER_DIIS"
-      ]
-    }, {
-      "description": "Various methods to compute step directions in the PCG optimization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_OPTIMIZER_PCG.CONJUGATOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_OPTIMIZER_PCG"
-      ]
-    }, {
-      "description": "Target value of the MAX norm of the error",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_OPTIMIZER_PCG.EPS_ERROR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_OPTIMIZER_PCG"
-      ]
-    }, {
-      "description": "Target value of the gradient norm during the linear search",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_OPTIMIZER_PCG.LIN_SEARCH_EPS_ERROR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_OPTIMIZER_PCG"
-      ]
-    }, {
-      "description": "The size of the first step in the linear search",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_OPTIMIZER_PCG.LIN_SEARCH_STEP_SIZE_GUESS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_OPTIMIZER_PCG"
-      ]
-    }, {
-      "description": "Maximum number of iterations in the outer loop. Use the outer loop to update the preconditioner and reset the conjugator. This can speed up convergence significantly.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_OPTIMIZER_PCG.MAX_ITER_OUTER_LOOP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_OPTIMIZER_PCG"
-      ]
-    }, {
-      "description": "Maximum number of iterations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_OPTIMIZER_PCG.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_OPTIMIZER_PCG"
-      ]
-    }, {
-      "description": "Select a preconditioner for the conjugate gradient optimization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_OPTIMIZER_PCG.PRECONDITIONER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_OPTIMIZER_PCG"
-      ]
-    }, {
-      "description": "The method to generate initial ALMOs.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_SCF_GUESS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF"
-      ]
-    }, {
-      "description": "Methods to reintroduce electron delocalization, which is excluded with the block-diagonal ALMO reference. Electron delocalization can be computed using either fully delocalized MOs or spatially restricted ALMOs (called extended ALMOs or XALMOs). All methods below use a PCG optimizer controlled by XALMO_OPTIMIZER_PCG. The only exception is the non-iterative XALMO_1DIAG.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ALMO_SCF.DELOCALIZE_METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF"
-      ]
-    }, {
-      "description": "Threshold for the matrix sparsity filter",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ALMO_SCF.EPS_FILTER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF"
-      ]
-    }, {
-      "description": "Various methods to compute step directions in the PCG optimization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ALMO_SCF.XALMO_OPTIMIZER_PCG.CONJUGATOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF.XALMO_OPTIMIZER_PCG"
-      ]
-    }, {
-      "description": "Target value of the MAX norm of the error",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ALMO_SCF.XALMO_OPTIMIZER_PCG.EPS_ERROR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF.XALMO_OPTIMIZER_PCG"
-      ]
-    }, {
-      "description": "Target value of the gradient norm during the linear search",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ALMO_SCF.XALMO_OPTIMIZER_PCG.LIN_SEARCH_EPS_ERROR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF.XALMO_OPTIMIZER_PCG"
-      ]
-    }, {
-      "description": "The size of the first step in the linear search",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ALMO_SCF.XALMO_OPTIMIZER_PCG.LIN_SEARCH_STEP_SIZE_GUESS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF.XALMO_OPTIMIZER_PCG"
-      ]
-    }, {
-      "description": "Maximum number of iterations in the outer loop. Use the outer loop to update the preconditioner and reset the conjugator. This can speed up convergence significantly.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ALMO_SCF.XALMO_OPTIMIZER_PCG.MAX_ITER_OUTER_LOOP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF.XALMO_OPTIMIZER_PCG"
-      ]
-    }, {
-      "description": "Maximum number of iterations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ALMO_SCF.XALMO_OPTIMIZER_PCG.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF.XALMO_OPTIMIZER_PCG"
-      ]
-    }, {
-      "description": "Select a preconditioner for the conjugate gradient optimization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ALMO_SCF.XALMO_OPTIMIZER_PCG.PRECONDITIONER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF.XALMO_OPTIMIZER_PCG"
-      ]
-    }, {
-      "description": "Controls the localization radius of XALMOs: R_cutoff = XALMO_R_CUTOFF_FACTOR*(radius(at1)+radius(at2))",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ALMO_SCF.XALMO_R_CUTOFF_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF"
-      ]
-    }, {
-      "description": "Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.AUXILIARY_DENSITY_MATRIX_METHOD.ADMM_PURIFICATION_METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.AUXILIARY_DENSITY_MATRIX_METHOD"
-      ]
-    }, {
-      "description": "Specifies a list of atoms.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.AUXILIARY_DENSITY_MATRIX_METHOD.BLOCK_LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.AUXILIARY_DENSITY_MATRIX_METHOD"
-      ]
-    }, {
-      "description": "Define accuracy of DBCSR operations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.AUXILIARY_DENSITY_MATRIX_METHOD.EPS_FILTER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.AUXILIARY_DENSITY_MATRIX_METHOD"
-      ]
-    }, {
-      "description": "Exchange functional which is used for the ADMM correction.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.AUXILIARY_DENSITY_MATRIX_METHOD.EXCH_CORRECTION_FUNC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.AUXILIARY_DENSITY_MATRIX_METHOD"
-      ]
-    }, {
-      "description": "Scaling of the exchange correction calculated by the auxiliary density matrix.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.AUXILIARY_DENSITY_MATRIX_METHOD.EXCH_SCALING_MODEL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.AUXILIARY_DENSITY_MATRIX_METHOD"
-      ]
-    }, {
-      "description": "Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.AUXILIARY_DENSITY_MATRIX_METHOD.METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.AUXILIARY_DENSITY_MATRIX_METHOD"
-      ]
-    }, {
-      "description": "Name of the basis set file, may include a path",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.BASIS_SET_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "The total charge of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.CHARGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Cutoff for charge fit in G-space.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.DENSITY_FITTING.GCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.DENSITY_FITTING"
-      ]
-    }, {
-      "description": "Specifies the smallest radius of the gaussian used in the fit. All other radius are obtained with the progression factor.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.DENSITY_FITTING.MIN_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.DENSITY_FITTING"
-      ]
-    }, {
-      "description": "Specifies the numbers of gaussian used to fit the QM density for each atomic site.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.DENSITY_FITTING.NUM_GAUSS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.DENSITY_FITTING"
-      ]
-    }, {
-      "description": "Specifies the progression factor for the gaussian exponent for each atomic site.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.DENSITY_FITTING.PFACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.DENSITY_FITTING"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.DENSITY_FITTING.PROGRAM_RUN_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.DENSITY_FITTING.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.DENSITY_FITTING.PROGRAM_RUN_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.DENSITY_FITTING.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Prints information regarding the condition numbers of the A matrix (to be inverted)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.DENSITY_FITTING.PROGRAM_RUN_INFO.CONDITION_NUMBER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.DENSITY_FITTING.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.DENSITY_FITTING.PROGRAM_RUN_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.DENSITY_FITTING.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.DENSITY_FITTING.PROGRAM_RUN_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.DENSITY_FITTING.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.DENSITY_FITTING.PROGRAM_RUN_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.DENSITY_FITTING.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Specifies all the radius of the gaussian used in the fit for each atomic site. The use of this keyword disables all other keywords of this section.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.DENSITY_FITTING.RADII",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.DENSITY_FITTING"
-      ]
-    }, {
-      "description": "Last step the field is applied",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EFIELD.CONSTANT_ENV.END_STEP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EFIELD.CONSTANT_ENV"
-      ]
-    }, {
-      "description": "First step the field is applied",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EFIELD.CONSTANT_ENV.START_STEP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EFIELD.CONSTANT_ENV"
-      ]
-    }, {
-      "description": "Shape of the efield pulse",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EFIELD.ENVELOP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EFIELD"
-      ]
-    }, {
-      "description": "Width of the gaussian",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EFIELD.GAUSSIAN_ENV.SIGMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EFIELD.GAUSSIAN_ENV"
-      ]
-    }, {
-      "description": "Center of the gaussian envelop (maximum of the gaussian)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EFIELD.GAUSSIAN_ENV.T0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EFIELD.GAUSSIAN_ENV"
-      ]
-    }, {
-      "description": "Intensity of the electric field in W*cm-2 which corresponds to a maximal amplitude in a.u. of sqrt(I/(3.50944*10^16))",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EFIELD.INTENSITY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EFIELD"
-      ]
-    }, {
-      "description": "phase offset of the cosine given in multiples of pi",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EFIELD.PHASE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EFIELD"
-      ]
-    }, {
-      "description": "Polarisation vector of electric field",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EFIELD.POLARISATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EFIELD"
-      ]
-    }, {
-      "description": "Step when the field reaches the full strength",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EFIELD.RAMP_ENV.END_STEP_IN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EFIELD.RAMP_ENV"
-      ]
-    }, {
-      "description": "Step when the field disappears",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EFIELD.RAMP_ENV.END_STEP_OUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EFIELD.RAMP_ENV"
-      ]
-    }, {
-      "description": "Step when the electric field starts to be applied",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EFIELD.RAMP_ENV.START_STEP_IN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EFIELD.RAMP_ENV"
-      ]
-    }, {
-      "description": "Step when the field starts to vanish",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EFIELD.RAMP_ENV.START_STEP_OUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EFIELD.RAMP_ENV"
-      ]
-    }, {
-      "description": "Wavelength of efield field",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EFIELD.WAVELENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EFIELD"
-      ]
-    }, {
-      "description": "If excitations should be calculated",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EXCITATIONS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Add the Fermi-Amaldi contribution to the Hartree potential.It leads to a more stable convergence.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EXTERNAL_DENSITY.FERMI_AMALDI",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EXTERNAL_DENSITY"
-      ]
-    }, {
-      "description": "Specifies the filename containing the target density in *.cube format.In the MGRID section it must be imposed NGRID 1, as it works with onlyone grid. The number of points in each direction, and the spacing mustbe previously defined choosing the plane waves cut-off in section MGRIDkeyword CUTOFF, and the cube dimention in section SUBSYS / CELL / keyword ABC",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EXTERNAL_DENSITY.FILE_DENSITY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EXTERNAL_DENSITY"
-      ]
-    }, {
-      "description": "Lagrange multiplier defined in the constraint ZMP method. When starting, usesmall values when starting from scratch (around 5,10). Then gradually increasethe values depending, restarting from the previous calculation with the smallervalue. To choose the progressive values of LAMBDA look at the convergence of the eigenvalues.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EXTERNAL_DENSITY.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EXTERNAL_DENSITY"
-      ]
-    }, {
-      "description": "Specify which kind of constraint to solve the ZMP equation. The COULOMB defaultoption is more stable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EXTERNAL_DENSITY.ZMP_CONSTRAINT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EXTERNAL_DENSITY"
-      ]
-    }, {
-      "description": "Parameter used for computing the derivative with the Ridders method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EXTERNAL_POTENTIAL.DX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EXTERNAL_POTENTIAL"
-      ]
-    }, {
-      "description": "Checks that the error in computing the derivative is not larger than the value set. In case prints a warning message.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EXTERNAL_POTENTIAL.ERROR_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EXTERNAL_POTENTIAL"
-      ]
-    }, {
-      "description": "Specifies the functional form in mathematical notation. Variables must be the atomic coordinates (X,Y,Z) of the grid.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EXTERNAL_POTENTIAL.FUNCTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EXTERNAL_POTENTIAL"
-      ]
-    }, {
-      "description": "Defines the parameters of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EXTERNAL_POTENTIAL.PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EXTERNAL_POTENTIAL"
-      ]
-    }, {
-      "description": "Switch for reading the external potential from file pot.cube. The values of the potential must be on the grid points of the realspace grid.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EXTERNAL_POTENTIAL.READ_FROM_CUBE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EXTERNAL_POTENTIAL"
-      ]
-    }, {
-      "description": "A factor for scaling the the external potential that is read from file.The value of the potential at each grid point is multiplied by this factor.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EXTERNAL_POTENTIAL.SCALING_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EXTERNAL_POTENTIAL"
-      ]
-    }, {
-      "description": "Specifies the external potential as STATIC or time dependent. At the moment only static potentials are implemented.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EXTERNAL_POTENTIAL.STATIC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EXTERNAL_POTENTIAL"
-      ]
-    }, {
-      "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EXTERNAL_POTENTIAL.UNITS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EXTERNAL_POTENTIAL"
-      ]
-    }, {
-      "description": "Defines the values of parameter of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EXTERNAL_POTENTIAL.VALUES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EXTERNAL_POTENTIAL"
-      ]
-    }, {
-      "description": "The *.cube filename containing the v_xc potential. This works onlywith NGRID 1 imposed in the MGRID section. The number of points in eachdirection, and the spacing must equal to those previously used in the ZMPcalculation and defined through the plane wave cut-off and the cube dimensionrespectively set in section MGRID / keyword CUTOFF, and in section SUBSYS /CELL / keyword ABC",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.EXTERNAL_VXC.FILE_VXC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EXTERNAL_VXC"
-      ]
-    }, {
-      "description": "Name of the geminal basis set file, may include a path",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.GEMINAL_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Which algorithm to use for coloring.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.KG_METHOD.COLORING_METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.KG_METHOD"
-      ]
-    }, {
-      "description": "Algorithm to use for the calculation of the nonadditive kinetic energy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.KG_METHOD.TNADD_METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.KG_METHOD"
-      ]
-    }, {
-      "description": "Accuracy in symmetry determination.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.KPOINTS.EPS_GEO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.KPOINTS"
-      ]
-    }, {
-      "description": "Use full non-reduced kpoint grid.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.KPOINTS.FULL_GRID",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.KPOINTS"
-      ]
-    }, {
-      "description": "Specify kpoint coordinates and weight.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.KPOINTS.KPOINT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.KPOINTS"
-      ]
-    }, {
-      "description": "Number of processors to be used for a single kpoint. Value=-1 (minimum number of processes). Value=0 (maximum number of processes). Value=n (exactly n processes).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.KPOINTS.PARALLEL_GROUP_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.KPOINTS"
-      ]
-    }, {
-      "description": "Kpoint scheme to be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.KPOINTS.SCHEME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.KPOINTS"
-      ]
-    }, {
-      "description": "Use symmetry to reduce the number of kpoints.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.KPOINTS.SYMMETRY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.KPOINTS"
-      ]
-    }, {
-      "description": "Verbose output information.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.KPOINTS.VERBOSE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.KPOINTS"
-      ]
-    }, {
-      "description": "Use real/complex wavefunctions if possible.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.KPOINTS.WAVEFUNCTIONS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.KPOINTS"
-      ]
-    }, {
-      "description": "scale angles",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LOCALIZE.CRAZY_SCALE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LOCALIZE"
-      ]
-    }, {
-      "description": "Use diagonalization (slow) or pade based calculation of matrix exponentials.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LOCALIZE.CRAZY_USE_DIAG",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LOCALIZE"
-      ]
-    }, {
-      "description": "Select the orbitals to be localized within the given energy range.This type of selection cannot be added on top of the selection through a LIST. It reads to reals that are lower and higher boundaries of the energy range.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LOCALIZE.ENERGY_RANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LOCALIZE"
-      ]
-    }, {
-      "description": "Tolerance used in the convergence criterium of the localization methods.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LOCALIZE.EPS_LOCALIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LOCALIZE"
-      ]
-    }, {
-      "description": "Tolerance in the occupation number to select only fully occupied orbitals for the rotation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LOCALIZE.EPS_OCCUPATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LOCALIZE"
-      ]
-    }, {
-      "description": "Use Jacobi method in case no convergence was achieved by using the crazy rotations method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LOCALIZE.JACOBI_FALLBACK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LOCALIZE"
-      ]
-    }, {
-      "description": "Indexes of the unoccupied states to be localized, up to now only valid in combination with GPW. This keyword has to be present if unoccupied states should be localized. This keyword can be repeated several times(useful if you have to specify many indexes).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LOCALIZE.LIST_UNOCCUPIED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LOCALIZE"
-      ]
-    }, {
-      "description": "Indexes of the occupied wfn to be localizedThis keyword can be repeated several times(useful if you have to specify many indexes).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LOCALIZE.LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LOCALIZE"
-      ]
-    }, {
-      "description": "File name where to read the MOS fromwhich to restart the localization procedure for occupied states",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LOCALIZE.LOCHOMO_RESTART_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LOCALIZE"
-      ]
-    }, {
-      "description": "File name where to read the MOS fromwhich to restart the localization procedure for unoccupied states",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LOCALIZE.LOCLUMO_RESTART_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LOCALIZE"
-      ]
-    }, {
-      "description": "Largest allowed angle for the crazy rotations algorithm (smaller is slower but more stable).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LOCALIZE.MAX_CRAZY_ANGLE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LOCALIZE"
-      ]
-    }, {
-      "description": "Maximum number of iterations used for localization methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LOCALIZE.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LOCALIZE"
-      ]
-    }, {
-      "description": "Method of optimization if any",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LOCALIZE.METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LOCALIZE"
-      ]
-    }, {
-      "description": "Requires the maximization of the spread of the wfn",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LOCALIZE.MIN_OR_MAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LOCALIZE"
-      ]
-    }, {
-      "description": "Type of opertator which defines the spread functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LOCALIZE.OPERATOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LOCALIZE"
-      ]
-    }, {
-      "description": "Every how many iterations of the localization algorithm(Jacobi) the tolerance value is printed out",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LOCALIZE.OUT_ITER_EACH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LOCALIZE"
-      ]
-    }, {
-      "description": "Restart the localization from a set of orbitals read from a localization restart file.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LOCALIZE.RESTART",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LOCALIZE"
-      ]
-    }, {
-      "description": "controls the activation of the MOS localization procedure",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LOCALIZE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LOCALIZE"
-      ]
-    }, {
-      "description": "Which states to localize, LUMO up to now only available in GPW",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LOCALIZE.STATES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LOCALIZE"
-      ]
-    }, {
-      "description": "Generate an improved initial guess based on a history of results, which is useful during MD.Will only work if the number of states to be localized remains constant.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LOCALIZE.USE_HISTORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LOCALIZE"
-      ]
-    }, {
-      "description": "The scaling factors for each term added to the total energy.This list should contain one number for each term added to the total energy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LOW_SPIN_ROKS.ENERGY_SCALING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LOW_SPIN_ROKS"
-      ]
-    }, {
-      "description": "for each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbitalThis keyword should be repeated, each repetition corresponding to an additional term.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LOW_SPIN_ROKS.SPIN_CONFIGURATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LOW_SPIN_ROKS"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.DOS.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.DOS"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.DOS.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.DOS"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.DOS.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.DOS"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.DOS.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.DOS"
-      ]
-    }, {
-      "description": "Number of points in the computed DOS",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.DOS.N_GRIDPOINTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.DOS"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.DOS.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.DOS"
-      ]
-    }, {
-      "description": "Order of the polynomial expansion.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.N_CHEBYSHEV",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.PRINT_SPECIFIC_E_DENSITY_CUBE.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.PRINT_SPECIFIC_E_DENSITY_CUBE"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.PRINT_SPECIFIC_E_DENSITY_CUBE.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.PRINT_SPECIFIC_E_DENSITY_CUBE"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.PRINT_SPECIFIC_E_DENSITY_CUBE.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.PRINT_SPECIFIC_E_DENSITY_CUBE"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.PRINT_SPECIFIC_E_DENSITY_CUBE.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.PRINT_SPECIFIC_E_DENSITY_CUBE"
-      ]
-    }, {
-      "description": "Upper bounds of the energy ranges of interest.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.PRINT_SPECIFIC_E_DENSITY_CUBE.MAX_ENERGY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.PRINT_SPECIFIC_E_DENSITY_CUBE"
-      ]
-    }, {
-      "description": "Lower bounds of the energy ranges of interest.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.PRINT_SPECIFIC_E_DENSITY_CUBE.MIN_ENERGY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.PRINT_SPECIFIC_E_DENSITY_CUBE"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.PRINT_SPECIFIC_E_DENSITY_CUBE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.PRINT_SPECIFIC_E_DENSITY_CUBE"
-      ]
-    }, {
-      "description": "The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.PRINT_SPECIFIC_E_DENSITY_CUBE.STRIDE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.PRINT_SPECIFIC_E_DENSITY_CUBE"
-      ]
-    }, {
-      "description": "Allows for dynamic EPS_FILTER. Updates the filter factor every scf-newton step by FILTER_FACTOR=FILTER_FACTOR*FILTER_FACTOR_SCALE",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.CURVY_STEPS.FILTER_FACTOR_SCALE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CURVY_STEPS"
-      ]
-    }, {
-      "description": "Allows to set a seperate EPS_FILTER in the newton iterations. The new EPS is EPS_FILTER*FILTER_FACTOR.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.CURVY_STEPS.FILTER_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CURVY_STEPS"
-      ]
-    }, {
-      "description": "Line serch type used in the curvy_setp optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.CURVY_STEPS.LINE_SEARCH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CURVY_STEPS"
-      ]
-    }, {
-      "description": "Lowest EPS_FILTER in dynamic filtering. Given as multiple of EPS_FILTER: EPS_FILTER_MIN=EPS_FILTER*MIN_FILTER",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.CURVY_STEPS.MIN_FILTER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CURVY_STEPS"
-      ]
-    }, {
-      "description": "Minimal eigenvalue shift for the Hessian in the Newton iteration. Useful for small band gap systems (0.5-1.0 recommended).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.CURVY_STEPS.MIN_HESSIAN_SHIFT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CURVY_STEPS"
-      ]
-    }, {
-      "description": "Number of stored matrices in the Baker-Campbell-Hausdorff series. Reduces the BCH evaluation during line search but can be memory intense.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.CURVY_STEPS.N_BCH_HISTORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CURVY_STEPS"
-      ]
-    }, {
-      "description": "Should the threshold for the purification be chosen dynamically",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.DYNAMIC_THRESHOLD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Threshold on the convergence to start using DIIS",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.EPS_DIIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Threshold used for filtering matrix operations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.EPS_FILTER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Threshold used for lanczos estimates.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.EPS_LANCZOS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "target accuracy for the scf convergence. Change of the total energy per electron",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.EPS_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Number of previous matrices used for the ASPC extrapolation of the initial guess. 0 implies that an atomic guess is used at each step. low (1-2) will result in a drift of the constant of motion during MD. high (>5) might be somewhat unstable, leading to more SCF iterations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.EXTRAPOLATION_ORDER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Should the calculation be performed at fixed chemical potential, or should it be found fixing the number of electrons",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.FIXED_MU",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Iteration cycle to start DIIS Kohn-Sham matrix update",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.INI_DIIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Perform DIIS within linear scaling SCF",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.LS_DIIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Specify how atomic blocks should be clustered in the used matrices, in order to improve flop rate, and possibly speedup the matrix multiply. Note that the atomic s_preconditioner can not be used.Furthermore, since screening is on matrix blocks, slightly more accurate results can be expected with molecular.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.MATRIX_CLUSTER_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Size of LS_DIIS buffer",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.MAX_DIIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Maximum number of lanczos iterations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.MAX_ITER_LANCZOS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Maximum number of SCF iteration to be performed for one optimization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.MAX_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Mixing density matrices uses the specified fraction in the SCF procedure.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.MIXING_FRACTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Value (or initial guess) for the chemical potential, i.e. some suitable energy between HOMO and LUMO energy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.MU",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Minimal number of density mixing before start DIIS",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.NMIXING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Should the purification be performed non-monotonically. Relevant for TC2 only.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.NON_MONOTONIC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Do a scan of the chemical potential after the SCF",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.PERFORM_MU_SCAN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Scheme used to purify the Kohn-Sham matrix into the density matrix.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.PURIFICATION_METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Run the sparsity report at the end of the SCF",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.REPORT_ALL_SPARSITIES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Read the density matrix before the (first) SCF.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.RESTART_READ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Write the density matrix at the end of the SCF (currently requires EXTRAPOLATION_ORDER>0). Files might be rather large.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.RESTART_WRITE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Method used to compute the inverse of S.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.S_INVERSION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Preconditions S with some appropriate form.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.S_PRECONDITIONER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Order of the sqrt iteration, should be 2..5, 3 or 5 recommended",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.SIGN_SQRT_ORDER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Matrices used within the LS code can be either double or single precision.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.LS_SCF.SINGLE_PRECISION_MATRICES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "If the grids should be commensurate. If true overrides the progression factor and the cutoffs of the sub grids",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.COMMENSURATE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID"
-      ]
-    }, {
-      "description": "The cutoff of the finest grid level. Default value for SE or DFTB calculation is 1.0 [Ry].",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID"
-      ]
-    }, {
-      "description": "the approximate inverse to use to get the starting point for the linear solver of the spline3 methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR.AINT_PRECOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR.CONV_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR.CONV_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR.CONV_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR.CONV_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR.CONV_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "accuracy on the residual for spline3 the interpolators",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR.EPS_R",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR"
-      ]
-    }, {
-      "description": "accuracy on the solution for spline3 the interpolators",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR.EPS_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR"
-      ]
-    }, {
-      "description": "the interpolator to use",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR.KIND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR"
-      ]
-    }, {
-      "description": "the maximum number of iterations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR"
-      ]
-    }, {
-      "description": "The preconditioner used for the linear solver of the spline3 methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR.PRECOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR"
-      ]
-    }, {
-      "description": "if a non unrolled calculation is to be performed in parallel",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR.SAFE_COMPUTATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR"
-      ]
-    }, {
-      "description": "List of cutoff values to set up multigrids manually",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.MULTIGRID_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID"
-      ]
-    }, {
-      "description": "Activate a manual setting of the multigrids",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.MULTIGRID_SET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID"
-      ]
-    }, {
-      "description": "The number of multigrids to use",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.NGRIDS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID"
-      ]
-    }, {
-      "description": "Factor used to find the cutoff of the multigrids that where not given explicitly",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.PROGRESSION_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID"
-      ]
-    }, {
-      "description": "If both rho and rho_gspace are needed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.REALSPACE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID"
-      ]
-    }, {
-      "description": "Determines the grid at which a Gaussian is mapped, giving the cutoff used for a gaussian with alpha=1. A value 50+-10Ry might be required for highly accurate results,  Or for simulations with a variable cell. Versions prior to 2.3 used a default of 30Ry.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.REL_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID"
-      ]
-    }, {
-      "description": "Specifies the number of slices in the x, y and z directions.-1 specifies that any number of slices is OK.If a given distribution can not be satisfied, a replicated grid will result.Also see LOCK_DISTRIBUTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.RS_GRID.DISTRIBUTION_LAYOUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID.RS_GRID"
-      ]
-    }, {
-      "description": "Parallelization strategy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.RS_GRID.DISTRIBUTION_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID.RS_GRID"
-      ]
-    }, {
-      "description": "Can be used to reduce the halo of the distributed grid (experimental features).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.RS_GRID.HALO_REDUCTION_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID.RS_GRID"
-      ]
-    }, {
-      "description": "Expert use only, only basic QS deals correctly with a non-default value.If the distribution is locked, a grid will have the same distribution asthe next finer multigrid (provided it is distributed).If unlocked, all grids can be distributed freely.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.RS_GRID.LOCK_DISTRIBUTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID.RS_GRID"
-      ]
-    }, {
-      "description": "If the multigrid-level of a grid is larger than the parameter, it will not be distributed in the automatic scheme.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.RS_GRID.MAX_DISTRIBUTED_LEVEL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID.RS_GRID"
-      ]
-    }, {
-      "description": "A grid will only be distributed if the memory usage for that grid (including halo) is smaller than a replicated grid by this parameter.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.RS_GRID.MEMORY_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID.RS_GRID"
-      ]
-    }, {
-      "description": "Skip load balancing on distributed multigrids, which might be memory intensive.If not explicitly specified, runs using more than 1024 MPI tasks will default to .TRUE.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MGRID.SKIP_LOAD_BALANCE_DISTRIBUTED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID"
-      ]
-    }, {
-      "description": "Two times the total spin plus one. Specify 3 for a triplet, 4 for a quartet, and so on. Default is 1 (singlet) for an even number and 2 (doublet) for an odd number of electrons.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.MULTIPLICITY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Intensity of the electric field in a.u",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.PERIODIC_EFIELD.INTENSITY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.PERIODIC_EFIELD"
-      ]
-    }, {
-      "description": "Polarisation vector of electric field",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.PERIODIC_EFIELD.POLARISATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.PERIODIC_EFIELD"
-      ]
-    }, {
-      "description": "Method employed for the calculation of the DFT+U contribution",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.PLUS_U_METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "alpha parameter associated with Ewald (EWALD|PME|SPME). Recommended for small systems is is alpha = 3.5 / r_cut. Tuning alpha, r_cut and gmax is needed to obtain O(N**1.5) scaling for ewald.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.EWALD.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD"
-      ]
-    }, {
-      "description": "tolerance of gaussians for fft interpolation (PME only)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.EWALD.EPSILON",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD"
-      ]
-    }, {
-      "description": "Expected accuracy in the Ewald sum. This number affects only the calculation of the cutoff for the real-space term of the ewald summation (EWALD|PME|SPME) as well as the construction of the neighbor lists (if the cutoff for non-bonded terms is smaller than the value employed to compute the EWALD real-space term). This keyword has no effect on the reciprocal space term (which can be tuned independently).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.EWALD.EWALD_ACCURACY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD"
-      ]
-    }, {
-      "description": "The type of ewald you want to perform.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.EWALD.EWALD_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD"
-      ]
-    }, {
-      "description": "number of grid points (SPME and EWALD). If a single number is specified,the same number of points is used for all three directions on the grid.If three numbers are given, each direction can have a different number of points.The number of points needs to be FFTable (which depends on the library used) and odd for EWALD.The optimal number depends e.g. on alpha and the size of the cell. 1 point per Angstrom is common.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.EWALD.GMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD"
-      ]
-    }, {
-      "description": "Specify the rmsd threshold for the derivatives of the energy towards the Cartesian dipoles components",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.EWALD.MULTIPOLES.EPS_POL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD.MULTIPOLES"
-      ]
-    }, {
-      "description": "Specify the maximum number of iterations for induced dipoles",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.EWALD.MULTIPOLES.MAX_IPOL_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD.MULTIPOLES"
-      ]
-    }, {
-      "description": "Specify the maximum level of multipoles expansion used  for the electrostatics.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.EWALD.MULTIPOLES.MAX_MULTIPOLE_EXPANSION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD.MULTIPOLES"
-      ]
-    }, {
-      "description": "Specify the method to obtain self consistent induced multipole moments.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.EWALD.MULTIPOLES.POL_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD.MULTIPOLES"
-      ]
-    }, {
-      "description": "Controls the activation of the Multipoles",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.EWALD.MULTIPOLES.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD.MULTIPOLES"
-      ]
-    }, {
-      "description": "number of grid points on small mesh (PME only), should be odd.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.EWALD.NS_MAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD"
-      ]
-    }, {
-      "description": "order of the beta-Euler spline (SPME only)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.EWALD.O_SPLINE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD"
-      ]
-    }, {
-      "description": "Explicitly provide the real-space cutoff of the ewald summation (EWALD|PME|SPME). If present, overwrites the estimate of EWALD_ACCURACY and may affect the construction of the neighbor lists for non-bonded terms (in FIST), if the value specified is larger than the cutoff for non-bonded interactions.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.EWALD.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD"
-      ]
-    }, {
-      "description": "Specifies the number of slices in the x, y and z directions.-1 specifies that any number of slices is OK.If a given distribution can not be satisfied, a replicated grid will result.Also see LOCK_DISTRIBUTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.EWALD.RS_GRID.DISTRIBUTION_LAYOUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD.RS_GRID"
-      ]
-    }, {
-      "description": "Parallelization strategy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.EWALD.RS_GRID.DISTRIBUTION_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD.RS_GRID"
-      ]
-    }, {
-      "description": "Can be used to reduce the halo of the distributed grid (experimental features).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.EWALD.RS_GRID.HALO_REDUCTION_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD.RS_GRID"
-      ]
-    }, {
-      "description": "Expert use only, only basic QS deals correctly with a non-default value.If the distribution is locked, a grid will have the same distribution asthe next finer multigrid (provided it is distributed).If unlocked, all grids can be distributed freely.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.EWALD.RS_GRID.LOCK_DISTRIBUTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD.RS_GRID"
-      ]
-    }, {
-      "description": "If the multigrid-level of a grid is larger than the parameter, it will not be distributed in the automatic scheme.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.EWALD.RS_GRID.MAX_DISTRIBUTED_LEVEL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD.RS_GRID"
-      ]
-    }, {
-      "description": "A grid will only be distributed if the memory usage for that grid (including halo) is smaller than a replicated grid by this parameter.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.EWALD.RS_GRID.MEMORY_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD.RS_GRID"
-      ]
-    }, {
-      "description": "Convergence parameter ALPHA*RMIN. Default value 7.0",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MT.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MT"
-      ]
-    }, {
-      "description": "Specify the multiplicative factor for the CUTOFF keyword in MULTI_GRID  section. The result gives the cutoff at which the 1/r non-periodic FFT3D is evaluated.Default is 2.0",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MT.REL_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MT"
-      ]
-    }, {
-      "description": "Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.ANALYTICAL_GTERM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.CHECK_SPLINE.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.CHECK_SPLINE"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.CHECK_SPLINE.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.CHECK_SPLINE"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.CHECK_SPLINE.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.CHECK_SPLINE"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.CHECK_SPLINE.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.CHECK_SPLINE"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.CHECK_SPLINE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.CHECK_SPLINE"
-      ]
-    }, {
-      "description": "Precision achieved in the Ewald sum.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.EWALD_PRECISION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE"
-      ]
-    }, {
-      "description": "the approximate inverse to use to get the starting point for the linear solver of the spline3 methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR.AINT_PRECOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "accuracy on the residual for spline3 the interpolators",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR.EPS_R",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR"
-      ]
-    }, {
-      "description": "accuracy on the solution for spline3 the interpolators",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR.EPS_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR"
-      ]
-    }, {
-      "description": "the maximum number of iterations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR"
-      ]
-    }, {
-      "description": "The preconditioner used for the linear solver of the spline3 methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR.PRECOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR"
-      ]
-    }, {
-      "description": "Specifies the number of grid points used for the Interpolation of the G-space term",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.NGRIDS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.PROGRAM_RUN_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.PROGRAM_RUN_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.PROGRAM_RUN_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.PROGRAM_RUN_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.PROGRAM_RUN_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Real space cutoff for the Ewald sum.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE"
-      ]
-    }, {
-      "description": "Specify the directions on wich apply PBC. Important notice,  this only applies to the electrostatics. See the CELL section to specify the periodicity used for e.g. the pair lists. Typically the settings should be the same.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.PERIODIC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON"
-      ]
-    }, {
-      "description": "Specify which kind of solver to use to solve the Poisson equation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.POISSON_SOLVER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON"
-      ]
-    }, {
-      "description": "Type of scaling function used in the wavelet approach, the total energy depends on this choice,and the convergence with respect to cutoff depends on the selected scaling functions.Possible values are 8,14,16,20,24,30,40,50,60,100",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POISSON.WAVELET.SCF_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.WAVELET"
-      ]
-    }, {
-      "description": "Name of the pseudo potential file, may include a path",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.POTENTIAL_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Perform ALMO SCF",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.ALMO_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "GAPW: Exponent for hard compensation charge",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.ALPHA0_HARD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Selects BCSR pathway.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.BCSR_CODE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Specifies the list of atoms that is summed in the restraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT"
-      ]
-    }, {
-      "description": "Defines the the coefficient of the atom in the atom list (default is one)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT.COEFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT"
-      ]
-    }, {
-      "description": "Specifies the functional form of the term added",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT.FUNCTIONAL_FORM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT.PROGRAM_RUN_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT.PROGRAM_RUN_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT.PROGRAM_RUN_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT.PROGRAM_RUN_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT.PROGRAM_RUN_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "force constant of the restraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT.STRENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT"
-      ]
-    }, {
-      "description": "target value of the restraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT.TARGET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT"
-      ]
-    }, {
-      "description": "Specifies the type of density used for the fitting",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT.TYPE_OF_DENSITY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT"
-      ]
-    }, {
-      "description": "Check the BCSR code on actual data, once per QS run.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.CHECK_BCSR_CODE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Specifies the method used to calculate the local pseudopotential contribution.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.CORE_PPL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Specifies the list of atoms that is summed in the restraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT"
-      ]
-    }, {
-      "description": "Defines the the coefficient of the atom in the atom list (default is one)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT.COEFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT"
-      ]
-    }, {
-      "description": "Specifies the functional form of the term added",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT.FUNCTIONAL_FORM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT.PROGRAM_RUN_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT.PROGRAM_RUN_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT.PROGRAM_RUN_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT.PROGRAM_RUN_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT.PROGRAM_RUN_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "force constant of the restraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT.STRENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT"
-      ]
-    }, {
-      "description": "target value of the restraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT.TARGET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT"
-      ]
-    }, {
-      "description": "Specifies the type of density used for the fitting",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT.TYPE_OF_DENSITY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT"
-      ]
-    }, {
-      "description": "Debug the integrals needed for LRIGPW.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DEBUG_LRI_INTEGRALS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Use a diagonal version of the 3rd order energy correction (DFTB3)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DFTB.DIAGONAL_DFTB3",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DFTB"
-      ]
-    }, {
-      "description": "Use dispersion correction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DFTB.DISPERSION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DFTB"
-      ]
-    }, {
-      "description": "Use Ewald type method instead of direct sum for Coulomb interaction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DFTB.DO_EWALD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DFTB"
-      ]
-    }, {
-      "description": "Define accuracy of dispersion interaction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DFTB.EPS_DISP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DFTB"
-      ]
-    }, {
-      "description": "Uses a modified version for the GAMMA within the SCC-DFTB scheme, specifically tuned for hydrogen bonds.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DFTB.HB_SR_GAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DFTB"
-      ]
-    }, {
-      "description": "Assume orthogonal basis set",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DFTB.ORTHOGONAL_BASIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DFTB"
-      ]
-    }, {
-      "description": "Define cutoff for coordination number calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DFTB.PARAMETER.COORDINATION_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DFTB.PARAMETER"
-      ]
-    }, {
-      "description": "Scaling parameters (s6,sr6,s8) for the D3 dispersion method,",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DFTB.PARAMETER.D3_SCALING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DFTB.PARAMETER"
-      ]
-    }, {
-      "description": "Specify file that contains the atomic dispersion parameters for the D3 method",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DFTB.PARAMETER.DISPERSION_PARAMETER_FILE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DFTB.PARAMETER"
-      ]
-    }, {
-      "description": "Define radius of dispersion interaction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DFTB.PARAMETER.DISPERSION_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DFTB.PARAMETER"
-      ]
-    }, {
-      "description": "Use dispersion correction of the specified type. Dispersion correction has to be switched on in the DFTB section.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DFTB.PARAMETER.DISPERSION_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DFTB.PARAMETER"
-      ]
-    }, {
-      "description": "Uses a modified version for the GAMMA within the SCC-DFTB scheme, specifically tuned for hydrogen bonds. Specify the exponent used in the exponential.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DFTB.PARAMETER.HB_SR_PARAM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DFTB.PARAMETER"
-      ]
-    }, {
-      "description": "Specify file that contains the names of Slater-Koster tables: A plain text file, each line has the format \"ATOM1 ATOM2 filename.spl\".",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DFTB.PARAMETER.PARAM_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DFTB.PARAMETER"
-      ]
-    }, {
-      "description": "Specify the directory with the DFTB parameter files. Used in combination with the filenames specified in the file given in PARAM_FILE_NAME.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DFTB.PARAMETER.PARAM_FILE_PATH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DFTB.PARAMETER"
-      ]
-    }, {
-      "description": "Define parameter file for atom pair",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DFTB.PARAMETER.SK_FILE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DFTB.PARAMETER"
-      ]
-    }, {
-      "description": "Name of file with UFF parameters that will be used for the dispersion correction. Needs to be specified when DISPERSION==.TRUE., otherwise cp2k crashes with a Segmentation Fault.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DFTB.PARAMETER.UFF_FORCE_FIELD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DFTB.PARAMETER"
-      ]
-    }, {
-      "description": "Use self-consistent method",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DFTB.SELF_CONSISTENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DFTB"
-      ]
-    }, {
-      "description": "Distribute the atoms so that atoms belonging to a given molecule are on the same CPU for the 2D distribution. This might give rise to a worse distribution but reduces memory needs of finding the optimal distribution.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DISTRIBUTION.2D_MOLECULAR_DISTRIBUTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DISTRIBUTION"
-      ]
-    }, {
-      "description": "Creates a distribution based on a few heuristics using only minimal memory and CPU time.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DISTRIBUTION.BASIC_OPTIMIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DISTRIBUTION"
-      ]
-    }, {
-      "description": "Creates a distribution with spatial info, using only minimal memory and CPU time.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DISTRIBUTION.BASIC_SPATIAL_OPTIMIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DISTRIBUTION"
-      ]
-    }, {
-      "description": "The cost model that needs to be minimized",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DISTRIBUTION.COST_MODEL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DISTRIBUTION"
-      ]
-    }, {
-      "description": "Do not optimize the distribution, go for something very simple. Might be useful if the optimization, which scales quadratically in system size, is too expensive.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DISTRIBUTION.SKIP_OPTIMIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DISTRIBUTION"
-      ]
-    }, {
-      "description": "Take the symmetry of the distribution_2d into account.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.DISTRIBUTION.SYMMETRIC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DISTRIBUTION"
-      ]
-    }, {
-      "description": "Precision for mapping the core charges.Overrides EPS_DEFAULT/100.0 value",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.EPS_CORE_CHARGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Sets precision of the GAPW projection. Overrides EPS_DEFAULT value",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.EPS_CPC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Try setting all EPS_xxx to values leading to an energy correct up to EPS_DEFAULT",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.EPS_DEFAULT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Sets the threshold for filtering matrix elements.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.EPS_FILTER_MATRIX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Sets precision of the realspace KS matrix element integration. Overrides SQRT(EPS_DEFAULT) value",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.EPS_GVG_RSPACE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Sets precision used in coloring the subsets for the Kim-Gordon method. Overrides SQRT(EPS_DEFAULT) value",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.EPS_KG_ORB",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Sets precision of the overlap matrix elements. Overrides SQRT(EPS_DEFAULT) value",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.EPS_PGF_ORB",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Adjusts the precision for the local part of the pseudo potential.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.EPS_PPL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Sets precision of the non-local part of the pseudo potential. Overrides sqrt(EPS_DEFAULT) value",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.EPS_PPNL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Sets precision of the density mapping in gspace.Overrides EPS_DEFAULT value..Overrides EPS_RHO value",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.EPS_RHO_GSPACE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Sets precision of the density mapping in rspace.Overrides EPS_DEFAULT value..Overrides EPS_RHO value",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.EPS_RHO_RSPACE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Sets precision of the density mapping on the grids.Overrides EPS_DEFAULT value",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.EPS_RHO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "GAPW: precision to give the extention of a hard gaussian",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.EPSFIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "GAPW: precision to determine an isolated projector",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.EPSISO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "GAPW : precision to determine the range of V(rho0-rho0soft)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.EPSRHO0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "GAPW: tolerance used in the singular value decomposition of the projector matrix",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.EPSSVD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Order for the PS or ASPC extrapolation (typically 2-4). Higher order might bring more accuracy, but comes, for large systems, also at some cost. In some cases, a high order extrapolation is not stable, and the order needs to be reduced.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.EXTRAPOLATION_ORDER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Extrapolation strategy for the wavefunction during e.g. MD.PS and ASPC are recommended, see also EXTRAPOLATION_ORDER.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.EXTRAPOLATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Use the GAPW scheme also for atoms with soft basis sets, i.e.  the local densities are computed even if hard and soft should be equal. If this keyword is not set to true, those atoms with soft basis sets are treated by a GPW scheme, i.e. the corresponding density contribution goes on the global grid and is expanded in PW.  This option nullifies the effect of the GPW_TYPE in the atomic KIND",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.FORCE_PAW",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Activates the harris functional.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.HARRIS.ACTIVATE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.HARRIS"
-      ]
-    }, {
-      "description": "Overrides the QS Energy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.HARRIS.HARRIS_ENERGY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.HARRIS"
-      ]
-    }, {
-      "description": "Use a Kim-Gordon-like scheme.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.KG_METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "GAPW : integer added to the max L of the basis set, used to determine the maximum value of L for the compensation charge density.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.LADDN0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "GAPW : max L number for the expansion compensation densities in spherical gaussians",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.LMAXN0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "GAPW : max L number for expansion of the atomic densities in spherical gaussians",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.LMAXN1",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Perform a linear scaling SCF",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.LS_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Compute the exact derivative (Hks) of the energy with respect to the density matrix. This is slightly more expensive than using an approximate computation, but consistent mapping can improve the stability of the SCF procedure, especially for a tight EPS_SCF and a less tight EPS_DEFAULT.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.MAP_CONSISTENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "GAPW : maximum radius of gaussian functions included in the generation of projectors",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.MAX_RAD_LOCAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Specifies the electronic structure method that should be employed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Specifies the list of atoms that is summed in the restraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.MULLIKEN_RESTRAINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.MULLIKEN_RESTRAINT"
-      ]
-    }, {
-      "description": "force constant of the restraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.MULLIKEN_RESTRAINT.STRENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.MULLIKEN_RESTRAINT"
-      ]
-    }, {
-      "description": "target value of the restraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.MULLIKEN_RESTRAINT.TARGET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.MULLIKEN_RESTRAINT"
-      ]
-    }, {
-      "description": "Target accuracy for the objective function (RHOEND)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.OPTIMIZE_LRI_BASIS.ACCURACY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.OPTIMIZE_LRI_BASIS"
-      ]
-    }, {
-      "description": "This keyword allows to give different weight factors to the condition number (LOG(cond) is used).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.OPTIMIZE_LRI_BASIS.CONDITION_WEIGHT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.OPTIMIZE_LRI_BASIS"
-      ]
-    }, {
-      "description": "Exponent in the fermi-like constraint function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.OPTIMIZE_LRI_BASIS.CONSTRAIN_EXPONENTS.FERMI_EXP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.OPTIMIZE_LRI_BASIS.CONSTRAIN_EXPONENTS"
-      ]
-    }, {
-      "description": "Defines the upper and lower boundaries as (1+scale)*exp and (1-scale)*exp. Fermi-like constraint function",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.OPTIMIZE_LRI_BASIS.CONSTRAIN_EXPONENTS.SCALE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.OPTIMIZE_LRI_BASIS.CONSTRAIN_EXPONENTS"
-      ]
-    }, {
-      "description": "Specifies the degrees of freedom in the basis optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.OPTIMIZE_LRI_BASIS.DEGREES_OF_FREEDOM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.OPTIMIZE_LRI_BASIS"
-      ]
-    }, {
-      "description": "Exponents are assumed to be a geometric squence. Only the minimal and maximal exponents of one set are optimized and the other exponents are obtained by geometric progression.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.OPTIMIZE_LRI_BASIS.GEOMETRIC_SEQUENCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.OPTIMIZE_LRI_BASIS"
-      ]
-    }, {
-      "description": "Maximum number of function evaluations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.OPTIMIZE_LRI_BASIS.MAX_FUN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.OPTIMIZE_LRI_BASIS"
-      ]
-    }, {
-      "description": "Initial step size for search algorithm (RHOBEG)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.OPTIMIZE_LRI_BASIS.STEP_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.OPTIMIZE_LRI_BASIS"
-      ]
-    }, {
-      "description": "Determines whether condition number should be part of optimization or not",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.OPTIMIZE_LRI_BASIS.USE_CONDITION_NUMBER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.OPTIMIZE_LRI_BASIS"
-      ]
-    }, {
-      "description": "Can be used to set the distribution in g-space for the pw grids and their FFT.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.PW_GRID_BLOCKED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Force a particular real-space layout for the plane waves grids. Numbers ≤ 0 mean that this dimension is free, incorrect layouts will be ignored. The default (/-1,-1/) causes CP2K to select a good value, i.e. plane distributed for large grids, more general distribution for small grids.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.PW_GRID_LAYOUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "What kind of PW_GRID should be employed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.PW_GRID",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "GAPW: algorithm to construct the atomic radial grids",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.QUADRATURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Specifies the functional form of the term added",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.S2_RESTRAINT.FUNCTIONAL_FORM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.S2_RESTRAINT"
-      ]
-    }, {
-      "description": "force constant of the restraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.S2_RESTRAINT.STRENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.S2_RESTRAINT"
-      ]
-    }, {
-      "description": "target value of the restraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.S2_RESTRAINT.TARGET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.S2_RESTRAINT"
-      ]
-    }, {
-      "description": "Define cutoff for coordination number calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SCPTB.COORDINATION_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SCPTB"
-      ]
-    }, {
-      "description": "Scaling parameters (s6,sr6,s8) for the D3 dispersion method,",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SCPTB.D3_SCALING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SCPTB"
-      ]
-    }, {
-      "description": "Specify file that contains the atomic dispersion parameters",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SCPTB.DISPERSION_PARAMETER_FILE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SCPTB"
-      ]
-    }, {
-      "description": "Define radius of dispersion interaction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SCPTB.DISPERSION_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SCPTB"
-      ]
-    }, {
-      "description": "Use dispersion correction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SCPTB.DISPERSION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SCPTB"
-      ]
-    }, {
-      "description": "Use Ewald type method instead of direct sum for Coulomb interaction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SCPTB.DO_EWALD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SCPTB"
-      ]
-    }, {
-      "description": "Use self consistent charge method. Can be used together with DO_SCP to get TB method",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SCPTB.DO_SCC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SCPTB"
-      ]
-    }, {
-      "description": "Use SCP method. Can be used to switch off SCP to get a SCC-DFTB method",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SCPTB.DO_SCP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SCPTB"
-      ]
-    }, {
-      "description": "Define cutoff for pair potential calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SCPTB.PAIR_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SCPTB"
-      ]
-    }, {
-      "description": "Specify file that contains the atomic parameters",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SCPTB.PARAMETER_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SCPTB"
-      ]
-    }, {
-      "description": "Provides the order of the Slater orbital expansion of Gaussian-Type Orbitals.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SCPTB.STO_NG",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SCPTB"
-      ]
-    }, {
-      "description": "Introduce additional self-consistent polarization through additional response basis functions (read in through AUX_BASIS.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SCP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Nuclear Gradients are computed analytically or numerically",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.ANALYTICAL_GRADIENTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE"
-      ]
-    }, {
-      "description": "Define cutoff for coordination number calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.COORDINATION_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE"
-      ]
-    }, {
-      "description": "Atomic Cutoff Radius Cutoff for the evaluation of the  Coulomb integrals. For non-periodic calculation the default value is exactly the full cell dimension, in order to evaluate all pair interactions. Instead, for periodic calculations the default numerical value is used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.COULOMB.CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.COULOMB"
-      ]
-    }, {
-      "description": "Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), where r0=2.0*RC_TAPER-20.0*RC_RANGE.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.COULOMB.RC_RANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.COULOMB"
-      ]
-    }, {
-      "description": "Atomic Cutoff Radius Cutoff for Tapering Coulomb integrals. If not specified it assumes the same value specified for the CUTOFF.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.COULOMB.RC_TAPER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.COULOMB"
-      ]
-    }, {
-      "description": "Scaling parameters (s6,sr6,s8) for the D3 dispersion method,",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.D3_SCALING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE"
-      ]
-    }, {
-      "description": "Step size in finite difference force calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.DELTA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE"
-      ]
-    }, {
-      "description": "Specify file that contains the atomic dispersion parameters",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.DISPERSION_PARAMETER_FILE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE"
-      ]
-    }, {
-      "description": "Define radius of dispersion interaction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.DISPERSION_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE"
-      ]
-    }, {
-      "description": "Use dispersion correction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.DISPERSION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE"
-      ]
-    }, {
-      "description": "Atomic Cutoff Radius Cutoff for the evaluation of the Exchange integrals. For non-periodic calculation the default value is exactly the full cell dimension, in order to evaluate all pair interactions. Instead, for periodic calculations the default is the minimum value between 1/4 of the cell dimension and the value specified in input (either explicitly defined or the default numerical value).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.EXCHANGE.CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.EXCHANGE"
-      ]
-    }, {
-      "description": "Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), where r0=2.0*RC_TAPER-20.0*RC_RANGE.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.EXCHANGE.RC_RANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.EXCHANGE"
-      ]
-    }, {
-      "description": "Atomic Cutoff Radius Cutoff for Tapering Exchange integrals. If not specified it assumes the same value specified for the CUTOFF.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.EXCHANGE.RC_TAPER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.EXCHANGE"
-      ]
-    }, {
-      "description": "This keywords forces the usage of the KDSO-D integral screening for the Exchange integrals (default is to apply the screening only to the Coulomb integrals.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.FORCE_KDSO-D_EXCHANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE"
-      ]
-    }, {
-      "description": "Defines the number of linked cells for the neighbor list. Default value is number of processors",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.GA.NCELLS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.GA"
-      ]
-    }, {
-      "description": "Specifies the functional form for the",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.INTEGRAL_SCREENING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE"
-      ]
-    }, {
-      "description": "Atomic Cutoff Radius Cutoff for the evaluation of the long-ranbe correction integrals.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.LR_CORRECTION.CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.LR_CORRECTION"
-      ]
-    }, {
-      "description": "Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), where r0=2.0*RC_TAPER-20.0*RC_RANGE.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.LR_CORRECTION.RC_RANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.LR_CORRECTION"
-      ]
-    }, {
-      "description": "Atomic Cutoff Radius Cutoff for Tapering the long-range correction integrals. If not specified it assumes the same value specified for the CUTOFF.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.LR_CORRECTION.RC_TAPER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.LR_CORRECTION"
-      ]
-    }, {
-      "description": "Enables the compression of the integrals in memory.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.MEMORY.COMPRESS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.MEMORY"
-      ]
-    }, {
-      "description": "Storage threshold for compression is EPS_STORAGE",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.MEMORY.EPS_STORAGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.MEMORY"
-      ]
-    }, {
-      "description": "Defines the maximum amount of memory [MB] used to store precomputed (possibly compressed) two-electron two-center integrals",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.MEMORY.MAX_MEMORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.MEMORY"
-      ]
-    }, {
-      "description": "This keyword enables the check that two atoms are never below the minimum value used to construct the splines during the construction of the neighbouring list. Disabling this keyword avoids CP2K to abort in case two atoms are below the minimum  value of the radius used to generate the splines.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.NEIGHBOR_LISTS.GEO_CHECK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.NEIGHBOR_LISTS"
-      ]
-    }, {
-      "description": "This keyword enables the building of the neighbouring list from scratch.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.NEIGHBOR_LISTS.NEIGHBOR_LISTS_FROM_SCRATCH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.NEIGHBOR_LISTS"
-      ]
-    }, {
-      "description": "Defines the Verlet Skin for the generation of the neighbor lists",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.NEIGHBOR_LISTS.VERLET_SKIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.NEIGHBOR_LISTS"
-      ]
-    }, {
-      "description": "Assume orthogonal basis set. This flag is overwritten by methods with fixed orthogonal/non-orthogonal basis set.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.ORTHOGONAL_BASIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE"
-      ]
-    }, {
-      "description": "Specifies the type of treatment for the electrostatic long-range part in semi-empirical calculations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.PERIODIC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE"
-      ]
-    }, {
-      "description": "Perform a SCP-NDDO calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.SCP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE"
-      ]
-    }, {
-      "description": "Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), where r0=2*RC_TAPER-20*RC_RANGE.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.SCREENING.RC_RANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.SCREENING"
-      ]
-    }, {
-      "description": "Atomic Cutoff Radius Cutoff for Tapering the screening term.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.SCREENING.RC_TAPER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.SCREENING"
-      ]
-    }, {
-      "description": "Provides the order of the Slater orbital expansion of Gaussian-Type Orbitals.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.SE.STO_NG",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE"
-      ]
-    }, {
-      "description": "Perform transport calculations (coupling CP2K and OMEN)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.QS.TRANSPORT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "If using density propagation some parts should be calculated with a higher accuracy than the rest to reduce numerical noise. This factor determines by how much the filtering threshold is reduced for these calculations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.ACCURACY_REFINEMENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION"
-      ]
-    }, {
-      "description": "Applies a delta kick to the initial wfn (only RTP for now - the EMD  case is not yet implemented).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.APPLY_DELTA_PULSE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION"
-      ]
-    }, {
-      "description": "Speciefies how many steps will be used for extrapolation. One will be always used which is means X(t+dt)=X(t)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.ASPC_ORDER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION"
-      ]
-    }, {
-      "description": "Calculates the idempotency. Costs some performance. Is for free if McWeeny is used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.CALCULATE_IDEMPOTENCY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION"
-      ]
-    }, {
-      "description": "Direction of the applied electric field. The k vector is given as 2*Pi*[i,j,k]*inv(h_mat), which for PERIODIC .FALSE. yields exp(ikr) periodic with the unit cell, only if DELTA_PULSE_SCALE is set to unity. For an orthorhombic cell [1,0,0] yields [2*Pi/L_x,0,0]. For small cells, this results in a very large kick.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.DELTA_PULSE_DIRECTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION"
-      ]
-    }, {
-      "description": "Scale the k vector, which for PERIODIC .FALSE. results in exp(ikr) no longer being periodic with the unit cell. The norm of k is the strength of the applied electric field in atomic units.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.DELTA_PULSE_SCALE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION"
-      ]
-    }, {
-      "description": "The density matrix is propagated instead of the molecular orbitals. This allows for a linear scaling simulation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.DENSITY_PROPAGATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION"
-      ]
-    }, {
-      "description": "Convergence criterium for the self consistent propagator loop.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.EPS_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION"
-      ]
-    }, {
-      "description": "Accuracy for the taylor and pade approximation. This is only an upper bound bound since the norm used for the guess is an upper bound for the needed one.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.EXP_ACCURACY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION"
-      ]
-    }, {
-      "description": "If HFX is used, this keyword forces a redistribution/recalculation of the integrals, balanced with respect to the in core steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.HFX_BALANCE_IN_CORE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION"
-      ]
-    }, {
-      "description": "Controls the initial WFN used for propagation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.INITIAL_WFN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION"
-      ]
-    }, {
-      "description": "Which method should be used to calculate the exponential in the propagator. For Ehrenfest MD only the Taylor method works, for real time propagation diagonalization works as well.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.MAT_EXP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION"
-      ]
-    }, {
-      "description": "Maximal number of iterations for the self consistent propagator loop.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION"
-      ]
-    }, {
-      "description": "Threshold after which McWeeny is terminated",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.MCWEENY_EPS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION"
-      ]
-    }, {
-      "description": "Determines the maximum amount of McWeeny steps used after each converged step in density propagation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.MCWEENY_MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION"
-      ]
-    }, {
-      "description": "Performs rtp in the orthonormal basis, currently only works with density propagation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.ORTHONORMAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION"
-      ]
-    }, {
-      "description": "Apply a delta-kick that is compatible with periodic boundary conditions for any value of DELTA_PULSE_SCALE. Uses perturbation theory for the preparation of the initial wfn. Note that the pulse is only applied when INITIAL_WFN is set to SCF_WFN, and not for restarts (RT_RESTART).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.PERIODIC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION"
-      ]
-    }, {
-      "description": "Which propagator should be used for the orbitals",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.PROPAGATOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION"
-      ]
-    }, {
-      "description": "Speciefies how many iteration steps will be done without a check for self consistency. Can save some time in big calculations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.SC_CHECK_START",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION"
-      ]
-    }, {
-      "description": "For density propagation. It writes out the density matrix after each step",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.WRITE_RESTART",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION"
-      ]
-    }, {
-      "description": "The order of the DKH transformation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.RELATIVISTIC.DKH_ORDER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.RELATIVISTIC"
-      ]
-    }, {
-      "description": "type of relativistic correction used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.RELATIVISTIC.METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.RELATIVISTIC"
-      ]
-    }, {
-      "description": "External potential used in DKH transformation, full 1/r or erfc(r)/r",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.RELATIVISTIC.POTENTIAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.RELATIVISTIC"
-      ]
-    }, {
-      "description": "Type of DKH transformation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.RELATIVISTIC.TRANSFORMATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.RELATIVISTIC"
-      ]
-    }, {
-      "description": "The minimal atomic number considered for atom transformation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.RELATIVISTIC.Z_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.RELATIVISTIC"
-      ]
-    }, {
-      "description": "Type of ZORA method to be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.RELATIVISTIC.ZORA_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.RELATIVISTIC"
-      ]
-    }, {
-      "description": "Do not enforce the occupation of alpha and beta MOs due to the initially defined multiplicity, but rather follow an Aufbau principle. A threshold value greater than zero activates this option. Larger threshold values increase the probability for a spin flip. This option is only valid for unrestricted (i.e. spin polarised) Kohn-Sham (UKS) calculations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.RELAX_MULTIPLICITY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Requests a restricted open Kohn-Sham calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.ROKS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Solvent specific tunable parameter for the calculation of the repulsion term <i>G<sup>rep</sup> = α S</i> where <i>S</i> is the (quantum) surface of the cavity",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCCS.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCCS"
-      ]
-    }, {
-      "description": "Maximum density value used for the smoothing of the dielectric function",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCCS.ANDREUSSI.RHO_MAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCCS.ANDREUSSI"
-      ]
-    }, {
-      "description": "Minimum density value used for the smoothing of the dielectric function",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCCS.ANDREUSSI.RHO_MIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCCS.ANDREUSSI"
-      ]
-    }, {
-      "description": "Solvent specific tunable parameter for the calculation of the dispersion term <i>G<sup>dis</sup> = β V</i> where <i>V</i> is the (quantum) volume of the cavity",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCCS.BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCCS"
-      ]
-    }, {
-      "description": "Numerical increment for the calculation of the (quantum) surface of the solute cavity",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCCS.DELTA_RHO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCCS"
-      ]
-    }, {
-      "description": "Method for the calculation of the numerical derivatives on the real-space grids",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCCS.DERIVATIVE_METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCCS"
-      ]
-    }, {
-      "description": "Dielectric constant of the solvent",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCCS.DIELECTRIC_CONSTANT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCCS"
-      ]
-    }, {
-      "description": "Tolerance for the convergence of the polarisation density, i.e. requested accuracy for the SCCS iteration cycle",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCCS.EPS_SCCS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCCS"
-      ]
-    }, {
-      "description": "The SCCS iteration cycle is activated only if the SCF iteration cycle is converged to this threshold value",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCCS.EPS_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCCS"
-      ]
-    }, {
-      "description": "Parameter β changes the width of the interface solute-solvent",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCCS.FATTEBERT-GYGI.BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCCS.FATTEBERT-GYGI"
-      ]
-    }, {
-      "description": "Parameter ρ<sub>0</sub> defines the critical density in the middle of the interface solute-solvent",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCCS.FATTEBERT-GYGI.RHO_ZERO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCCS.FATTEBERT-GYGI"
-      ]
-    }, {
-      "description": "Surface tension of the solvent used for the calculation of the cavitation term <i>G<sup>cav</sup> = γ S</i> where <i>S</i> is the (quantum) surface of the cavity",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCCS.GAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCCS"
-      ]
-    }, {
-      "description": "Maximum number of SCCS iteration steps performed to converge within the given tolerance",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCCS.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCCS"
-      ]
-    }, {
-      "description": "Method used for the smoothing of the dielectric function",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCCS.METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCCS"
-      ]
-    }, {
-      "description": "Mixing parameter (Hartree damping) employed during the iteration procedure",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCCS.MIXING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCCS"
-      ]
-    }, {
-      "description": "Controls the activation of the SCCS section",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCCS.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCCS"
-      ]
-    }, {
-      "description": "Number of additional MOS added for each spin",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.ADDED_MOS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "If the cholesky method should be used for computing the inverse of S, and in this case calling which Lapack routines",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.CHOLESKY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "Algorithm to be used for diagonalization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.ALGORITHM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION"
-      ]
-    }, {
-      "description": "Minimal percent of MOS that have to converge within the Davidson loop before the SCF iteration is completed and a new Hamiltonian is computed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DAVIDSON.CONV_MOS_PERCENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DAVIDSON"
-      ]
-    }, {
-      "description": "Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate of the gap (0.001 doing normally fine). For the other preconditioners, making this value larger (0.2) will tame the preconditioner in case of poor initial guesses.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DAVIDSON.ENERGY_GAP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DAVIDSON"
-      ]
-    }, {
-      "description": "First SCF iteration at which a Preconditioner is employed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DAVIDSON.FIRST_PREC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DAVIDSON"
-      ]
-    }, {
-      "description": "Number of SCF iterations after which a new Preconditioner is computed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DAVIDSON.NEW_PREC_EACH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DAVIDSON"
-      ]
-    }, {
-      "description": "How the preconditioner is applied to the residual.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DAVIDSON.PRECOND_SOLVER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DAVIDSON"
-      ]
-    }, {
-      "description": "Type of preconditioner to be used with all minimization schemes.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DAVIDSON.PRECONDITIONER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DAVIDSON"
-      ]
-    }, {
-      "description": "Use MOS as sparse matrix and avoid as much as possible multiplications with full matrices",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DAVIDSON.SPARSE_MOS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DAVIDSON"
-      ]
-    }, {
-      "description": "Required density matrix accuracy as compared to current SCF convergence",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.EPS_ADAPT_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF"
-      ]
-    }, {
-      "description": "Required energy accuracy for convergence of subspace diagonalization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.EPS_ENE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF"
-      ]
-    }, {
-      "description": "Level of convergence to be reached before starting the internal loop of subspace rotations. Above this threshold only the outer diagonalization method is used.  If negative the subspace rotation is started at the first iteration",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.EPS_SKIP_SUB_DIAG",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF"
-      ]
-    }, {
-      "description": "Maximum number of iterations for the SCF inner loop",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF"
-      ]
-    }, {
-      "description": "Fraction of new density to be included",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Denominator parameter in Kerker damping introduced to suppress charge sloshing: rho_mix(g) =rho_in(g) + alpha*g^2/(g^2 + beta^2)*(rho_out(g)-rho_in(g))",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": " w0 parameter used in Broyden mixing",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.BROY_W0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Settings for BROY_WMAX",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.BROY_WMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Settings for BROY_WREF",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.BROY_WREF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Restricts the G-space mixing to lower part of G-vector spectrum, up to a G0, by assigning the exponent of the Gaussian that can be represented by vectors smaller than G0 within a certain accuracy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.MAX_GVEC_EXP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Upper bound for the magnitude of the unpredicted step size in the update by the multisecant mixing scheme",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.MAX_STEP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Mixing method to be applied",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Number of kerker damping iterations before starting other mixing procedures",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.N_SIMPLE_MIX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Number of previous steps stored for the actual mixing scheme",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.NBUFFER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Minimal number of density mixing (should be greater than 0),before starting DIIS",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.NMIXING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Number of initial iteration for which the mixing is skipped",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.NSKIP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Fraction of new density to be added to the Pulay expansion",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.PULAY_ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Fraction of residual contribution to be added to Pulay expansion",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.PULAY_BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Control factor for the magnitude of the unpredicted step size in the update by the multisecant mixing scheme",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.R_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Regularization parameter to stabilize the inversion of the residual matrix {Yn^t Yn} in the multisecant mixing scheme (noise)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.REGULARIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Controls the activation of the mixing procedure",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "controls the activation of inner SCF loop to refine occupations in MOS subspace",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF"
-      ]
-    }, {
-      "description": "Required accuracy in iterative diagonalization as compared to current SCF convergence",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.EPS_ADAPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION"
-      ]
-    }, {
-      "description": "Required accuracy in iterative diagonalization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.EPS_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION"
-      ]
-    }, {
-      "description": "Below this threshold value for the SCF convergence the pseudo-diagonalization method using Jacobi rotations is activated. This method is much faster than a real diagonalization and it is even speeding up while achieving full convergence.However, it needs a pre-converged wavefunction obtained by at least one real diagonalization which is further optimized while keeping the original eigenvalue spectrum. The MO eigenvalues are NOT updated. The method might be useful to speed up calculations for large systems e.g. using a semi-empirical method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.EPS_JACOBI",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION"
-      ]
-    }, {
-      "description": "Controls the accuracy of the pseudo-diagonalization method using Jacobi rotations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.JACOBI_THRESHOLD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION"
-      ]
-    }, {
-      "description": "This requires to check the convergence of MOS also when standard diagonalization steps are performed, if the block krylov approach is active.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.KRYLOV.CHECK_MOS_CONV",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.KRYLOV"
-      ]
-    }, {
-      "description": "Convergence criterion for the MOs",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.KRYLOV.EPS_KRYLOV",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.KRYLOV"
-      ]
-    }, {
-      "description": "Level of convergence to be reached before starting the Lanczos procedure. Above this threshold a standard diagonalization method is used.  If negative Lanczos is started at the first iteration",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.KRYLOV.EPS_STD_DIAG",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.KRYLOV"
-      ]
-    }, {
-      "description": "Size of the block of vectors refined simultaneously by the Lanczos procedure",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.KRYLOV.NBLOCK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.KRYLOV"
-      ]
-    }, {
-      "description": "Dimension of the Krylov space used for the Lanczos refinement",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.KRYLOV.NKRYLOV",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.KRYLOV"
-      ]
-    }, {
-      "description": "Maximum number of iterations in iterative diagonalization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION"
-      ]
-    }, {
-      "description": "Algorithm to be used for OT",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.ALGORITHM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Enable adaptive curvature estimation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.BROYDEN_ADAPTIVE_SIGMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Underrelaxation for the broyden mixer",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.BROYDEN_BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Ensure positive definite update",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.BROYDEN_ENABLE_FLIP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Dampening of estimated energy curvature.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.BROYDEN_ETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Forget history on bad approximation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.BROYDEN_FORGET_HISTORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Backtracking parameter",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.BROYDEN_GAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Growth limit of curvature.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.BROYDEN_OMEGA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Reduction of curvature on bad approximation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.BROYDEN_SIGMA_DECREASE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Minimum adaptive curvature.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.BROYDEN_SIGMA_MIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Curvature of energy functional.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.BROYDEN_SIGMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Optimize orbital energies for use in Fermi-Dirac smearing (requires ROTATION and FD smearing to be active).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.ENERGIES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
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-    }, {
-      "description": "Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate of the gap (can be a small number, e.g. 0.002). FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues). In general, heigher values will tame the preconditioner in case of poor initial guesses. A negative value will leave the choice to CP2K depending on type of preconditioner.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.ENERGY_GAP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Sets the threshold for filtering the matrices.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.EPS_IRAC_FILTER_MATRIX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
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-    }, {
-      "description": "Only one extra refinement iteration is done when the norm is below this value.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.EPS_IRAC_QUICK_EXIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "The algorithm switches to the polynomial refinement when the norm is below this value.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.EPS_IRAC_SWITCH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Targeted accuracy during the refinement iteration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.EPS_IRAC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.EPS_TAYLOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Target relative uncertainty in the location of the minimum for LINESEARCH GOLD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.GOLD_TARGET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "The refinement polynomial degree (2, 3 or 4).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.IRAC_DEGREE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
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-    }, {
-      "description": "1D line search algorithm to be used with the OT minimizer, in increasing order of robustness and cost. MINIMIZER CG combined with LINESEARCH GOLD should always find an electronic minimum.  Whereas the 2PNT minimizer is almost always OK, 3PNT might be needed for systems in which successive OT CG steps do not decrease the total energy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.LINESEARCH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Maximum allowed refinement iteration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.MAX_IRAC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Maximum order of the Taylor expansion before diagonalisation is prefered, for large parallel runs a slightly higher order could sometimes result in a small speedup.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.MAX_TAYLOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Minimizer to be used with the OT method",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.MINIMIZER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Uses a mixed precision algorithm.With a well behaved basis set (i.e. condition number less than 1/eps_sp)it provides double precision accuracy results and up to a 2 fold speedup for building and applying the preconditioner.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.MIXED_PRECISION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Number of history vectors to be used with DIIS or BROYDEN",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.N_HISTORY_VEC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "The prefactor for the non-diagonal energy penalty (FD smearing)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.NONDIAG_ENERGY_STRENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Add a non-diagonal energy penalty (FD smearing)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.NONDIAG_ENERGY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Preconditioner with the occupation numbers (FD smearing)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.OCCUPATION_PRECONDITIONER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "On the fly localization of the molecular orbitals. Can only be used with OT/IRAC.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.ON_THE_FLY_LOC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "The orthogonality method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.ORTHO_IRAC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "How the preconditioner is applied to the residual.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.PRECOND_SOLVER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Type of preconditioner to be used with all minimization schemes. They differ in effectiveness, cost of construction, cost of application. Properly preconditioned minimization can be orders of magnitude faster than doing nothing.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.PRECONDITIONER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Introduce additional variables so that rotations of the occupied subspace are allowed as well, only needed for cases where the energy is not invariant under  a rotation of the occupied subspace such as non-singlet restricted calculations  or fractional occupations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.ROTATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Reject DIIS steps if they point away from the minimum, do SD in that case.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.SAFE_DIIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Introduce additional self-consistent polarization through response basis set = orbital basis set for NDDO.)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.SCP_NDDO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "controls the activation of the ot method",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Initial stepsize used for the line search, sometimes this parameter can be reduced to stablize DIIS or to improve the CG behavior in the first few steps. The optimal value depends on the quality of the preconditioner. A negative values leaves the choice to CP2K depending on the preconditioner.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT.STEPSIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "controls the activation of the diagonalization method",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION"
-      ]
-    }, {
-      "description": "Threshold on the convergence to start using DIAG/DIIS",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.EPS_DIIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "Throw away linear combinations of basis functions with a small eigenvalue in S",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.EPS_EIGVAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "target accuracy of the computation of the lumo energy",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.EPS_LUMO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "target accuracy for the scf convergence after the history pipeline is filled",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.EPS_SCF_HISTORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "target accuracy for the scf convergence",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.EPS_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "Use level shifting to improve convergence",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.LEVEL_SHIFT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "Maximum number of DIIS vectors to be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.MAX_DIIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "The maximum number of iteration for the lumo computation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.MAX_ITER_LUMO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "Maximum number of SCF iterations after the history pipeline is filled",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.MAX_SCF_HISTORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "Maximum number of SCF iteration to be performed for one optimization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.MAX_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "Fraction of new density to be included",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.MIXING.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.MIXING"
-      ]
-    }, {
-      "description": "Denominator parameter in Kerker damping introduced to suppress charge sloshing: rho_mix(g) =rho_in(g) + alpha*g^2/(g^2 + beta^2)*(rho_out(g)-rho_in(g))",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.MIXING.BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.MIXING"
-      ]
-    }, {
-      "description": " w0 parameter used in Broyden mixing",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.MIXING.BROY_W0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.MIXING"
-      ]
-    }, {
-      "description": "Settings for BROY_WMAX",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.MIXING.BROY_WMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.MIXING"
-      ]
-    }, {
-      "description": "Settings for BROY_WREF",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.MIXING.BROY_WREF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.MIXING"
-      ]
-    }, {
-      "description": "Restricts the G-space mixing to lower part of G-vector spectrum, up to a G0, by assigning the exponent of the Gaussian that can be represented by vectors smaller than G0 within a certain accuracy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.MIXING.MAX_GVEC_EXP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.MIXING"
-      ]
-    }, {
-      "description": "Upper bound for the magnitude of the unpredicted step size in the update by the multisecant mixing scheme",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.MIXING.MAX_STEP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.MIXING"
-      ]
-    }, {
-      "description": "Mixing method to be applied",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.MIXING.METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.MIXING"
-      ]
-    }, {
-      "description": "Number of kerker damping iterations before starting other mixing procedures",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.MIXING.N_SIMPLE_MIX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.MIXING"
-      ]
-    }, {
-      "description": "Number of previous steps stored for the actual mixing scheme",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.MIXING.NBUFFER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.MIXING"
-      ]
-    }, {
-      "description": "Minimal number of density mixing (should be greater than 0),before starting DIIS",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.MIXING.NMIXING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.MIXING"
-      ]
-    }, {
-      "description": "Number of initial iteration for which the mixing is skipped",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.MIXING.NSKIP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.MIXING"
-      ]
-    }, {
-      "description": "Fraction of new density to be added to the Pulay expansion",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.MIXING.PULAY_ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.MIXING"
-      ]
-    }, {
-      "description": "Fraction of residual contribution to be added to Pulay expansion",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.MIXING.PULAY_BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.MIXING"
-      ]
-    }, {
-      "description": "Control factor for the magnitude of the unpredicted step size in the update by the multisecant mixing scheme",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.MIXING.R_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.MIXING"
-      ]
-    }, {
-      "description": "Regularization parameter to stabilize the inversion of the residual matrix {Yn^t Yn} in the multisecant mixing scheme (noise)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.MIXING.REGULARIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.MIXING"
-      ]
-    }, {
-      "description": "Controls the activation of the mixing procedure",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.MIXING.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.MIXING"
-      ]
-    }, {
-      "description": "Sets the number of columns in a scalapack block",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.NCOL_BLOCK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "sets the number of rows in a scalapack block",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.NROW_BLOCK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "Algorithm to be used for OT",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.ALGORITHM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Enable adaptive curvature estimation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.BROYDEN_ADAPTIVE_SIGMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Underrelaxation for the broyden mixer",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.BROYDEN_BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Ensure positive definite update",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.BROYDEN_ENABLE_FLIP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Dampening of estimated energy curvature.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.BROYDEN_ETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Forget history on bad approximation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.BROYDEN_FORGET_HISTORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Backtracking parameter",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.BROYDEN_GAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Growth limit of curvature.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.BROYDEN_OMEGA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Reduction of curvature on bad approximation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.BROYDEN_SIGMA_DECREASE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Minimum adaptive curvature.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.BROYDEN_SIGMA_MIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Curvature of energy functional.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.BROYDEN_SIGMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Optimize orbital energies for use in Fermi-Dirac smearing (requires ROTATION and FD smearing to be active).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.ENERGIES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate of the gap (can be a small number, e.g. 0.002). FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues). In general, heigher values will tame the preconditioner in case of poor initial guesses. A negative value will leave the choice to CP2K depending on type of preconditioner.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.ENERGY_GAP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Sets the threshold for filtering the matrices.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.EPS_IRAC_FILTER_MATRIX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Only one extra refinement iteration is done when the norm is below this value.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.EPS_IRAC_QUICK_EXIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "The algorithm switches to the polynomial refinement when the norm is below this value.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.EPS_IRAC_SWITCH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Targeted accuracy during the refinement iteration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.EPS_IRAC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.EPS_TAYLOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Target relative uncertainty in the location of the minimum for LINESEARCH GOLD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.GOLD_TARGET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "The refinement polynomial degree (2, 3 or 4).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.IRAC_DEGREE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "1D line search algorithm to be used with the OT minimizer, in increasing order of robustness and cost. MINIMIZER CG combined with LINESEARCH GOLD should always find an electronic minimum.  Whereas the 2PNT minimizer is almost always OK, 3PNT might be needed for systems in which successive OT CG steps do not decrease the total energy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.LINESEARCH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Maximum allowed refinement iteration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.MAX_IRAC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Maximum order of the Taylor expansion before diagonalisation is prefered, for large parallel runs a slightly higher order could sometimes result in a small speedup.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.MAX_TAYLOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Minimizer to be used with the OT method",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.MINIMIZER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Uses a mixed precision algorithm.With a well behaved basis set (i.e. condition number less than 1/eps_sp)it provides double precision accuracy results and up to a 2 fold speedup for building and applying the preconditioner.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.MIXED_PRECISION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Number of history vectors to be used with DIIS or BROYDEN",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.N_HISTORY_VEC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "The prefactor for the non-diagonal energy penalty (FD smearing)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.NONDIAG_ENERGY_STRENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Add a non-diagonal energy penalty (FD smearing)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.NONDIAG_ENERGY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Preconditioner with the occupation numbers (FD smearing)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.OCCUPATION_PRECONDITIONER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "On the fly localization of the molecular orbitals. Can only be used with OT/IRAC.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.ON_THE_FLY_LOC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "The orthogonality method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.ORTHO_IRAC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "How the preconditioner is applied to the residual.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.PRECOND_SOLVER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Type of preconditioner to be used with all minimization schemes. They differ in effectiveness, cost of construction, cost of application. Properly preconditioned minimization can be orders of magnitude faster than doing nothing.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.PRECONDITIONER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Introduce additional variables so that rotations of the occupied subspace are allowed as well, only needed for cases where the energy is not invariant under  a rotation of the occupied subspace such as non-singlet restricted calculations  or fractional occupations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.ROTATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Reject DIIS steps if they point away from the minimum, do SD in that case.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.SAFE_DIIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Introduce additional self-consistent polarization through response basis set = orbital basis set for NDDO.)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.SCP_NDDO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "controls the activation of the ot method",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Initial stepsize used for the line search, sometimes this parameter can be reduced to stablize DIIS or to improve the CG behavior in the first few steps. The optimal value depends on the quality of the preconditioner. A negative values leaves the choice to CP2K depending on the preconditioner.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OT.STEPSIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT"
-      ]
-    }, {
-      "description": "Maximum number of times the same point will be used in bisection, a small number guards against the effect of wrongly converged states.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OUTER_SCF.BISECT_TRUST_COUNT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OUTER_SCF"
-      ]
-    }, {
-      "description": "Maximum number of DIIS vectors used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OUTER_SCF.DIIS_BUFFER_LENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OUTER_SCF"
-      ]
-    }, {
-      "description": "The target gradient of the outer scf variables. Notice that the EPS_SCF of the inner loop also determines the value that can be reached in the outer loop, typically EPS_SCF of the outer loop must be smaller than EPS_SCF of the inner loop.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OUTER_SCF.EPS_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OUTER_SCF"
-      ]
-    }, {
-      "description": "Number of past states used in the extrapolation of the variables during e.g. MD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OUTER_SCF.EXTRAPOLATION_ORDER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OUTER_SCF"
-      ]
-    }, {
-      "description": "The maximum number of outer loops",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OUTER_SCF.MAX_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OUTER_SCF"
-      ]
-    }, {
-      "description": "Method used to bring the outer loop to a stationary point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OUTER_SCF.OPTIMIZER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OUTER_SCF"
-      ]
-    }, {
-      "description": "controls the activation of the outer SCF loop",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OUTER_SCF.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OUTER_SCF"
-      ]
-    }, {
-      "description": "The initial step_size used in the optimizer (currently steepest descent).Note that in cases where a sadle point is sought for (DDAPC_CONSTRAINT), this can be negative",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OUTER_SCF.STEP_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OUTER_SCF"
-      ]
-    }, {
-      "description": "Specifies which kind of outer SCF should be employed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.OUTER_SCF.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OUTER_SCF"
-      ]
-    }, {
-      "description": "Allows to define the parameter f for the general ROKS scheme.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.ROKS_F",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "Allows to define all parameters for the high-spin ROKS scheme explicitly. The full set of 6 parameters has to be specified in the order acc, bcc, aoo, boo, avv, bvv",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.ROKS_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "Selects the ROKS scheme when ROKS is applied.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.ROKS_SCHEME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "Change the initial guess for the wavefunction.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.SCF_GUESS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "Electronic temperature in the case of Fermi-Dirac smearing",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.SMEAR.ELECTRONIC_TEMPERATURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.SMEAR"
-      ]
-    }, {
-      "description": "Accuracy checks on occupation numbers use this as a tolerance",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.SMEAR.EPS_FERMI_DIRAC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.SMEAR"
-      ]
-    }, {
-      "description": "Imposed difference between the numbers of electrons of spin up and spin down: m = n(up) - n(down). A negative value (default) allows for a change of the magnetic moment. -1 specifically keeps an integer number of spin up and spin down electrons.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.SMEAR.FIXED_MAGNETIC_MOMENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.SMEAR"
-      ]
-    }, {
-      "description": "A list of fractional occupations to use. Must match the number of states and sum up to the correct number of electrons",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.SMEAR.LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.SMEAR"
-      ]
-    }, {
-      "description": "Smearing method to be applied",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.SMEAR.METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.SMEAR"
-      ]
-    }, {
-      "description": "Controls the activation of smearing",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.SMEAR.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.SMEAR"
-      ]
-    }, {
-      "description": "Size of the energy window centred at the Fermi level",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCF.SMEAR.WINDOW_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.SMEAR"
-      ]
-    }, {
-      "description": "Value of the dielectric constant outside the sphere",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCRF.EPS_OUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCRF"
-      ]
-    }, {
-      "description": "Maximum value of L used in the multipole expansion",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCRF.LMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCRF"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCRF.PROGRAM_RUN_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCRF.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCRF.PROGRAM_RUN_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCRF.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCRF.PROGRAM_RUN_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCRF.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCRF.PROGRAM_RUN_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCRF.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCRF.PROGRAM_RUN_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCRF.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Defines a list of atoms to define the center of the sphere",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCRF.SPHERE.CENTER.ATOM_LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCRF.SPHERE.CENTER"
-      ]
-    }, {
-      "description": "Specify if the center of the sphere should be fixed or allowed to move",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCRF.SPHERE.CENTER.FIXED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCRF.SPHERE.CENTER"
-      ]
-    }, {
-      "description": "Defines the weight used to define the center of the sphere (if ATOM_LIST is provided)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCRF.SPHERE.CENTER.WEIGHT_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCRF.SPHERE.CENTER"
-      ]
-    }, {
-      "description": "Coordinates of the center of the sphere",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCRF.SPHERE.CENTER.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCRF.SPHERE.CENTER"
-      ]
-    }, {
-      "description": "Value of the spherical cavity in the dielectric medium",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SCRF.SPHERE.RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCRF.SPHERE"
-      ]
-    }, {
-      "description": "Type of orbitals treated with the SIC",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SIC.ORBITAL_SET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SIC"
-      ]
-    }, {
-      "description": "Method used to remove the self interaction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SIC.SIC_METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SIC"
-      ]
-    }, {
-      "description": "Scaling of the coulomb term in sic [experimental]",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SIC.SIC_SCALING_A",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SIC"
-      ]
-    }, {
-      "description": "Scaling of the xc term in sic [experimental]",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SIC.SIC_SCALING_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SIC"
-      ]
-    }, {
-      "description": "Read the grid size for subcell generation in the construction of neighbor lists.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SUBCELLS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Cartesian axis parallel to surface normal.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SURF_DIP_DIR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "For slab calculations with asymmetric geometries, activate the correction of  the electrostatic potential with by compensating for the surface dipole. Implemented only for slabs with normal  parallel to one Cartesian axis. The normal direction is given by the keyword SURF_DIP_DIR",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.SURFACE_DIPOLE_CORRECTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "The convergence of the eigenvalues",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.CONVERGENCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT"
-      ]
-    }, {
-      "description": "Diagonalization method used in tddfpt",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.DIAG_METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT"
-      ]
-    }, {
-      "description": "use the inverse of the overlap matrix",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.INVERT_S",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT"
-      ]
-    }, {
-      "description": "compute the kernel (debug purpose only)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.KERNEL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT"
-      ]
-    }, {
-      "description": "compute singlets using lsd vxc kernel",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.LSD_SINGLETS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT"
-      ]
-    }, {
-      "description": " maximal number of Krylov space vectors",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.MAX_KV",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT"
-      ]
-    }, {
-      "description": " number of excitations to calculate",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.NEV",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT"
-      ]
-    }, {
-      "description": " number of additional unoccupied orbitals",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.NLUMO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT"
-      ]
-    }, {
-      "description": " number of reorthogonalization steps",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.NREORTHO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT"
-      ]
-    }, {
-      "description": "Which type of orbital eigenvalue correction to use\\n(to yield better HOMO-LUMO energies)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.OE_CORR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT"
-      ]
-    }, {
-      "description": "use the preconditioner (only for Davidson)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.PRECONDITIONER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT"
-      ]
-    }, {
-      "description": "(singlets/triplets) for restricted calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.RES_ETYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT"
-      ]
-    }, {
-      "description": " maximal number subspace search restarts",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.RESTARTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT"
-      ]
-    }, {
-      "description": "Type of orbitals treated with the SIC",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.SIC.ORBITAL_SET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.SIC"
-      ]
-    }, {
-      "description": "Method used to remove the self interaction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.SIC.SIC_METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.SIC"
-      ]
-    }, {
-      "description": "Scaling of the coulomb term in sic [experimental]",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.SIC.SIC_SCALING_A",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.SIC"
-      ]
-    }, {
-      "description": "Scaling of the xc term in sic [experimental]",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.SIC.SIC_SCALING_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.SIC"
-      ]
-    }, {
-      "description": "Which model for the coupling constant integration should be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.ADIABATIC_RESCALING.FUNCTIONAL_MODEL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.ADIABATIC_RESCALING"
-      ]
-    }, {
-      "description": "Which Hybrid functional should be used. (Has to be consistent with the definitions in XC and HF).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.ADIABATIC_RESCALING.FUNCTIONAL_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.ADIABATIC_RESCALING"
-      ]
-    }, {
-      "description": "The point to be used along the adiabatic curve (0 &#60; λ &#60; 1)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.ADIABATIC_RESCALING.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.ADIABATIC_RESCALING"
-      ]
-    }, {
-      "description": "Long-range parameter",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.ADIABATIC_RESCALING.OMEGA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.ADIABATIC_RESCALING"
-      ]
-    }, {
-      "description": "The cutoff on the density used by the xc calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.DENSITY_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC"
-      ]
-    }, {
-      "description": "Parameter for the smoothing procedure inxc calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.DENSITY_SMOOTH_CUTOFF_RANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC"
-      ]
-    }, {
-      "description": "Select the code for xc calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.FUNCTIONAL_ROUTINE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC"
-      ]
-    }, {
-      "description": "The cutoff on the gradient of the density used by the xc calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.GRADIENT_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC"
-      ]
-    }, {
-      "description": "The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard Hartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential calculation this should be set to 1.0, otherwise all parts are multiplied with this factor.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.FRACTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.HF_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.HF_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.HF_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.HF_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.HF_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.HF_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.HF_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.HF_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.HF_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.HF_INFO"
-      ]
-    }, {
-      "description": "Accuracy of iterative RI fit",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.HFX_RI.EPS_OPTIMIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.HFX_RI"
-      ]
-    }, {
-      "description": "Accuracy of geminal integral evaluation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.HFX_RI.EPS_SCREENING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.HFX_RI"
-      ]
-    }, {
-      "description": "Maximum number of iteration in RI fit",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.HFX_RI.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.HFX_RI"
-      ]
-    }, {
-      "description": "Determines cutoff radius for the truncated 1/r potential. Only valid when doing truncated calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.INTERACTION_POTENTIAL.CUTOFF_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Parameter for short/longrange interaction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.INTERACTION_POTENTIAL.OMEGA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Which interaction potential should be used (Coulomb, longrange or shortrange).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.INTERACTION_POTENTIAL.POTENTIAL_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when doing a mixed potential calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.INTERACTION_POTENTIAL.SCALE_COULOMB",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Scales Hartree-Fock contribution arising from a gaussian potential. Only valid when doing a mixed potential calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.INTERACTION_POTENTIAL.SCALE_GAUSSIAN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Scales Hartree-Fock contribution arising from a longrange potential. Only valid when doing a mixed potential calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.INTERACTION_POTENTIAL.SCALE_LONGRANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Location of the file t_c_g.dat that contains the data for the evaluation of the truncated gamma function",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.INTERACTION_POTENTIAL.T_C_G_DATA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Determines the blocking used for the atomic quartet loops. A proper choice can speedup the calculation. The default (-1) is automatic.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.LOAD_BALANCE.BLOCK_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.LOAD_BALANCE"
-      ]
-    }, {
-      "description": "Number of bins per process used to group atom quartets.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.LOAD_BALANCE.NBINS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.LOAD_BALANCE"
-      ]
-    }, {
-      "description": "This flag controls the randomization of the bin assignment to processes. For highly ordered input structures with a bad load balance, setting this flag to TRUE might improve.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.LOAD_BALANCE.RANDOMIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.LOAD_BALANCE"
-      ]
-    }, {
-      "description": "Scaling factor to scale eps_schwarz. Storage threshold for compression will be EPS_SCHWARZ*EPS_STORAGE_SCALING.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.MEMORY.EPS_STORAGE_SCALING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.MEMORY"
-      ]
-    }, {
-      "description": "Defines the maximum amount of disk space [MB] used to store precomputed compressed four-center integrals. If 0, nothing is stored to disk",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.MEMORY.MAX_DISK_SPACE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.MEMORY"
-      ]
-    }, {
-      "description": "Defines the maximum amount of memory [MB] to be consumed by the full HFX module. All temporary buffers and helper arrays are subtracted from this number. What remains will be used for storage of integrals. NOTE: This number is assumed to represent the memory available to one MPI process. When running a threaded version, cp2k automatically takes care of distributing the memory among all the threads within a process.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.MEMORY.MAX_MEMORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.MEMORY"
-      ]
-    }, {
-      "description": "Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a directory.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.MEMORY.STORAGE_LOCATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.MEMORY"
-      ]
-    }, {
-      "description": "Determines whether the derivative ERI's should be stored to RAM or not. Only meaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY, i.e. the memory is shared wit the energy ERI's.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.MEMORY.TREAT_FORCES_IN_CORE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.MEMORY"
-      ]
-    }, {
-      "description": "Number of shells taken into account for periodicity. By default, cp2k tries to automatically evaluate this number. This algorithm might be to conservative, resulting in some overhead. You can try to adjust this number in order to make a calculation cheaper.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.PERIODIC.NUMBER_OF_SHELLS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.PERIODIC"
-      ]
-    }, {
-      "description": "Improve the performance of pw_hfx at the cost of some additional memory by storing the realspace representation of PW_HFX_BLOCKSIZE states.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.PW_HFX_BLOCKSIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF"
-      ]
-    }, {
-      "description": "Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored, and intended for debugging only.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.PW_HFX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF"
-      ]
-    }, {
-      "description": "Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold. This will be approximately the accuracy of the forces,  and should normally be similar to EPS_SCF",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.SCREENING.EPS_SCHWARZ_FORCES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.SCREENING"
-      ]
-    }, {
-      "description": "Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.SCREENING.EPS_SCHWARZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.SCREENING"
-      ]
-    }, {
-      "description": "Recalculates integrals on the fly if the actual density matrix is larger by a given factor than the initial one. If the factor is set to 0.0_dp, this feature is disabled.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.SCREENING.P_SCREEN_CORRECTION_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.SCREENING"
-      ]
-    }, {
-      "description": "Screen on an initial density matrix. For the first MD step this matrix must be provided by a Restart File.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.SCREENING.SCREEN_ON_INITIAL_P",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.SCREENING"
-      ]
-    }, {
-      "description": "Screens the electronic repulsion integrals for the forces using the density matrix. This results in a significant speedup for large systems, but might require a somewhat tigher EPS_SCHWARZ_FORCES.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.SCREENING.SCREEN_P_FORCES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.SCREENING"
-      ]
-    }, {
-      "description": "Determines how spin denisities are taken into account. If true, the beta spin density is included via a second in core call. If false, alpha and beta spins are done in one shot",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.TREAT_LSD_IN_CORE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF"
-      ]
-    }, {
-      "description": "The cutoff on tau used by the xc calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.TAU_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC"
-      ]
-    }, {
-      "description": "The cutoff of the FFT grid used in the calculation of the nonlocal vdW functional [Ry].",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.NON_LOCAL.CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.NON_LOCAL"
-      ]
-    }, {
-      "description": "Name of the kernel data file, may include a path.vdW_kernel_table.dat is for DRSLL and LMKLL andrVV10_kernel_table.dat is for rVV10.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.NON_LOCAL.KERNEL_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.NON_LOCAL"
-      ]
-    }, {
-      "description": "Parameters b and C of the rVV10 functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.NON_LOCAL.PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.NON_LOCAL"
-      ]
-    }, {
-      "description": "Type of functional (the corresponding kernel data file should be selected).Allows for common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.NON_LOCAL.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.NON_LOCAL"
-      ]
-    }, {
-      "description": "Extensive output for non local functionals",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.NON_LOCAL.VERBOSE_OUTPUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.NON_LOCAL"
-      ]
-    }, {
-      "description": "Specifies the coordination number of a set of atoms for the C9 term in DFT-D3.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.ATOM_COORDINATION_NUMBERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Specifies parameters for atom types (in atomic units). If not provided default parameters are used (DFT-D2).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.ATOMPARM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Calculate C9 terms in DFT-D3 model",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.CALCULATE_C9_TERM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method, if set to zero CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.D3_SCALING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ) method, if set to zero CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.D3BJ_SCALING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Cutoff value for coordination number function (DFT-D3 method)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.EPS_CN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Prefactor in exponential damping factor (DFT-D2 potential)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.EXP_PRE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Specifies the coordination number for a kind for the C9 term in DFT-D3.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.KIND_COORDINATION_NUMBERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Calculate a long range correction to the DFT-D3 model",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.LONG_RANGE_CORRECTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Name of the parameter file, may include a path",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PARAMETER_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD"
-      ]
-    }, {
-      "description": "Range of potential. The cutoff will be 2 times this value",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.R_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Calculate C9 terms in DFT-D3 model using reference coordination numbers",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.REFERENCE_C9_TERM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Use parameters for this specific density functional. For available D3 and D3(BJ) parameters see: http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionals.html, http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionalsbj.html",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.REFERENCE_FUNCTIONAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "XC Functional dependent scaling parameter, if set to zero CP2K attempts to guess the xc functional that is in use and sets the associated scaling parameter.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.SCALING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Type of potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Extensive output for the DFT-D2 and DFT-D3 models",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.VERBOSE_OUTPUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Type of dispersion/vdW functional or potential to use",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.POTENTIAL_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL"
-      ]
-    }, {
-      "description": "Calculate the condition number of the (P|Q) matrix for the RI methods.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.CALC_COND_NUM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Size of the column block used in the SCALAPACK block cyclic data distribution.Default is (COL_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.COL_BLOCK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Convergence threshold for the solution of the Z-vector equations. The Z-vector equations have the form of a linear system of equations Ax=b, convergence is achieved when |Ax-b|<=EPS_CONV.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.CPHF.EPS_CONV",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.CPHF"
-      ]
-    }, {
-      "description": "Maximum number of iterations allowed for the solution of the Z-vector equations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.CPHF.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.CPHF"
-      ]
-    }, {
-      "description": "Send big messages between processes (useful for >48 processors).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.DIRECT_CANONICAL.BIG_SEND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.DIRECT_CANONICAL"
-      ]
-    }, {
-      "description": "Group size used in the computation of the integrals. Default is to use all processors (GROUP_SIZE=-1).A smaller group size (for example the node size), might a better choice if the actual MP2 time is large compared to integral computation time. This is usually the case if the total number of processors is not too large.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.GROUP_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Which interaction potential should be used (Coulomb, TShPSC operator).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.INTERACTION_POTENTIAL.POTENTIAL_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Determines truncation radius for the truncated TShPSC potential. Only valid when doing truncated calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.INTERACTION_POTENTIAL.TRUNCATION_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Location of the file TShPSC.dat that contains the data for the evaluation of the TShPSC G0",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.INTERACTION_POTENTIAL.TSHPSC_DATA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Maximum allowed total memory usage during MP2 methods [Mb].",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.MEMORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Which method should be used to compute the MP2 energy",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.MP2_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.MP2_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.MP2_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.MP2_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.MP2_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.MP2_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.MP2_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.MP2_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.MP2_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.MP2_INFO"
-      ]
-    }, {
-      "description": "Specifies the size of the auxiliary basis set automatically generated as initial guess. This will be effective only if RI_AUX_BASIS_SET in the KIND section and NUM_FUNC are not specified.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.OPT_RI_BASIS.BASIS_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.OPT_RI_BASIS"
-      ]
-    }, {
-      "description": "Target accuracy in the relative deviation of the amplitudes calculated with and without RI approximation, (more details in Chem.Phys.Lett.294(1998)143).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.OPT_RI_BASIS.DELTA_I_REL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.OPT_RI_BASIS"
-      ]
-    }, {
-      "description": "Target accuracy in the absolute difference between the RI-MP2 and the exact MP2 energy, DRI=ABS(E_MP2-E_RI-MP2).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.OPT_RI_BASIS.DELTA_RI",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.OPT_RI_BASIS"
-      ]
-    }, {
-      "description": "The derivatives of the MP2 energy with respect to the exponents of the basis are calculated numerically. The change in the exponent a_i employed for the numerical evaluation is defined as h_i=EPS_DERIV*a_i.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.OPT_RI_BASIS.EPS_DERIV",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.OPT_RI_BASIS"
-      ]
-    }, {
-      "description": "Specifies the maximum number of steps in the RI basis optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.OPT_RI_BASIS.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.OPT_RI_BASIS"
-      ]
-    }, {
-      "description": "Specifies the number of function, for each angular momentum (s, p, d ...), employed in the automatically generated initial guess. This will be effective only if RI_AUX_BASIS_SET in the KIND section is not specified.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.OPT_RI_BASIS.NUM_FUNC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.OPT_RI_BASIS"
-      ]
-    }, {
-      "description": "Number of quadrature points for the numerical integration in the RI-SOS-MP2-Laplace method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_LAPLACE.QUADRATURE_POINTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_LAPLACE"
-      ]
-    }, {
-      "description": "Group size for the integration in the Laplace method, that is the number of processes involved in the computation of each integration point. SIZE_INTEG_GROUP has to be a multiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1) is automatic.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_LAPLACE.SIZE_INTEG_GROUP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_LAPLACE"
-      ]
-    }, {
-      "description": "Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE reduces communication but requires more memory. The default (-1) is automatic.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_MP2.BLOCK_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_MP2"
-      ]
-    }, {
-      "description": "Threshold for discriminate if a given ij pairs of the unrelaxed MP2 density matrix has to be calculated with a canonical reformulation based on the occupied eigenvalues differences.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_MP2.EPS_CANONICAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_MP2"
-      ]
-    }, {
-      "description": "Free the buffer containing the 4 center integrals used in the Hartree-Fock exchange calculation. This will be effective only for gradients calculations, since for the energy only case, the buffers are released by default. (Right now debugging only).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_MP2.FREE_HFX_BUFFER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_MP2"
-      ]
-    }, {
-      "description": "The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard Hartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential calculation this should be set to 1.0, otherwise all parts are multiplied with this factor.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.FRACTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO"
-      ]
-    }, {
-      "description": "Accuracy of iterative RI fit",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.HFX_RI.EPS_OPTIMIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.HFX_RI"
-      ]
-    }, {
-      "description": "Accuracy of geminal integral evaluation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.HFX_RI.EPS_SCREENING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.HFX_RI"
-      ]
-    }, {
-      "description": "Maximum number of iteration in RI fit",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.HFX_RI.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.HFX_RI"
-      ]
-    }, {
-      "description": "Determines cutoff radius for the truncated 1/r potential. Only valid when doing truncated calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL.CUTOFF_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Parameter for short/longrange interaction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL.OMEGA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Which interaction potential should be used (Coulomb, longrange or shortrange).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL.POTENTIAL_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when doing a mixed potential calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL.SCALE_COULOMB",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Scales Hartree-Fock contribution arising from a gaussian potential. Only valid when doing a mixed potential calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL.SCALE_GAUSSIAN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Scales Hartree-Fock contribution arising from a longrange potential. Only valid when doing a mixed potential calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL.SCALE_LONGRANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Location of the file t_c_g.dat that contains the data for the evaluation of the truncated gamma function",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL.T_C_G_DATA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Determines the blocking used for the atomic quartet loops. A proper choice can speedup the calculation. The default (-1) is automatic.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.LOAD_BALANCE.BLOCK_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.LOAD_BALANCE"
-      ]
-    }, {
-      "description": "Number of bins per process used to group atom quartets.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.LOAD_BALANCE.NBINS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.LOAD_BALANCE"
-      ]
-    }, {
-      "description": "This flag controls the randomization of the bin assignment to processes. For highly ordered input structures with a bad load balance, setting this flag to TRUE might improve.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.LOAD_BALANCE.RANDOMIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.LOAD_BALANCE"
-      ]
-    }, {
-      "description": "Scaling factor to scale eps_schwarz. Storage threshold for compression will be EPS_SCHWARZ*EPS_STORAGE_SCALING.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.MEMORY.EPS_STORAGE_SCALING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.MEMORY"
-      ]
-    }, {
-      "description": "Defines the maximum amount of disk space [MB] used to store precomputed compressed four-center integrals. If 0, nothing is stored to disk",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.MEMORY.MAX_DISK_SPACE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.MEMORY"
-      ]
-    }, {
-      "description": "Defines the maximum amount of memory [MB] to be consumed by the full HFX module. All temporary buffers and helper arrays are subtracted from this number. What remains will be used for storage of integrals. NOTE: This number is assumed to represent the memory available to one MPI process. When running a threaded version, cp2k automatically takes care of distributing the memory among all the threads within a process.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.MEMORY.MAX_MEMORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.MEMORY"
-      ]
-    }, {
-      "description": "Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a directory.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.MEMORY.STORAGE_LOCATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.MEMORY"
-      ]
-    }, {
-      "description": "Determines whether the derivative ERI's should be stored to RAM or not. Only meaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY, i.e. the memory is shared wit the energy ERI's.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.MEMORY.TREAT_FORCES_IN_CORE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.MEMORY"
-      ]
-    }, {
-      "description": "Number of shells taken into account for periodicity. By default, cp2k tries to automatically evaluate this number. This algorithm might be to conservative, resulting in some overhead. You can try to adjust this number in order to make a calculation cheaper.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.PERIODIC.NUMBER_OF_SHELLS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.PERIODIC"
-      ]
-    }, {
-      "description": "Improve the performance of pw_hfx at the cost of some additional memory by storing the realspace representation of PW_HFX_BLOCKSIZE states.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.PW_HFX_BLOCKSIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored, and intended for debugging only.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.PW_HFX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold. This will be approximately the accuracy of the forces,  and should normally be similar to EPS_SCF",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.SCREENING.EPS_SCHWARZ_FORCES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.SCREENING"
-      ]
-    }, {
-      "description": "Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.SCREENING.EPS_SCHWARZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.SCREENING"
-      ]
-    }, {
-      "description": "Recalculates integrals on the fly if the actual density matrix is larger by a given factor than the initial one. If the factor is set to 0.0_dp, this feature is disabled.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.SCREENING.P_SCREEN_CORRECTION_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.SCREENING"
-      ]
-    }, {
-      "description": "Screen on an initial density matrix. For the first MD step this matrix must be provided by a Restart File.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.SCREENING.SCREEN_ON_INITIAL_P",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.SCREENING"
-      ]
-    }, {
-      "description": "Screens the electronic repulsion integrals for the forces using the density matrix. This results in a significant speedup for large systems, but might require a somewhat tigher EPS_SCHWARZ_FORCES.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.SCREENING.SCREEN_P_FORCES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.SCREENING"
-      ]
-    }, {
-      "description": "Determines how spin denisities are taken into account. If true, the beta spin density is included via a second in core call. If false, alpha and beta spins are done in one shot",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.TREAT_LSD_IN_CORE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Use the Minimax quadrature scheme for performing the numerical integration. Maximum number of quadrature point limited to 20.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.MINIMAX_QUADRATURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA"
-      ]
-    }, {
-      "description": "Matrix multiplication style for the Q matrix.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.MM_STYLE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA"
-      ]
-    }, {
-      "description": "Number of quadrature points for the numerical integration in the RI-RPA method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.QUADRATURE_POINTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA"
-      ]
-    }, {
-      "description": "Group size for frequency integration, that is the number of processes involved in the computation of each integration point. SIZE_FREQ_INTEG_GROUP has to be a multiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1) is automatic.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.SIZE_FREQ_INTEG_GROUP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA"
-      ]
-    }, {
-      "description": "Size of the row block used in the SCALAPACK block cyclic data distribution.Default is (ROW_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.ROW_BLOCK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Scaling factor of the singlet energy component (opposite spin, OS).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.SCALE_S",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Scaling factor of the triplet energy component (same spin, SS).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.SCALE_T",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "The cutoff of the finest grid level in the MP2 gpw integration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.WFC_GPW.CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.WFC_GPW"
-      ]
-    }, {
-      "description": "Determines a threshold for the DBCSR based multiply (usually 10 times smaller than EPS_GRID).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.WFC_GPW.EPS_FILTER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.WFC_GPW"
-      ]
-    }, {
-      "description": "Determines a threshold for the GPW based integration",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.WFC_GPW.EPS_GRID",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.WFC_GPW"
-      ]
-    }, {
-      "description": "How much output is written by the individual groups.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.WFC_GPW.PRINT_LEVEL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.WFC_GPW"
-      ]
-    }, {
-      "description": "Determines the grid at which a Gaussian is mapped.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.WFC_GPW.REL_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.WFC_GPW"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE88.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE88"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE88.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE88"
-      ]
-    }, {
-      "description": "Potential parameter in erf(omega*r)/r",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE88_LR.OMEGA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE88_LR"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE88_LR.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE88_LR"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE88_LR.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE88_LR"
-      ]
-    }, {
-      "description": "Defines the parameter of the adiabatic curve",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC"
-      ]
-    }, {
-      "description": "Potential parameter in erf(omega*r)/r",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC.OMEGA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC"
-      ]
-    }, {
-      "description": "switches between the B97 and Grimme parametrization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE97.PARAMETRIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE97"
-      ]
-    }, {
-      "description": "scales the correlation part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE97.SCALE_C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE97"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional, if -1 the default for the given parametrization is used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE97.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE97"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE97.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE97"
-      ]
-    }, {
-      "description": "Defines the cutoff radius for the truncation. If put to zero, the standard full range potential will be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE_ROUSSEL.CUTOFF_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE_ROUSSEL"
-      ]
-    }, {
-      "description": "Parameter in the exchange hole. Usually this is put to 1.0 or 0.8",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE_ROUSSEL.GAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE_ROUSSEL"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE_ROUSSEL.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE_ROUSSEL"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE_ROUSSEL.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE_ROUSSEL"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BEEF.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BEEF"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BEEF.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BEEF"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.CS1.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.CS1"
-      ]
-    }, {
-      "description": "Defines cutoff for lower integration boundary",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.GV09.CUTOFF_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.GV09"
-      ]
-    }, {
-      "description": "Parameter for Becke Roussel hole",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.GV09.GAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.GV09"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.GV09.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.GV09"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.GV09.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.GV09"
-      ]
-    }, {
-      "description": "Which version of the parameters should be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.HCTH.PARAMETER_SET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.HCTH"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.HCTH.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.HCTH"
-      ]
-    }, {
-      "description": "Which one of the KE_GGA functionals should be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.KE_GGA.FUNCTIONAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.KE_GGA"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.KE_GGA.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.KE_GGA"
-      ]
-    }, {
-      "description": "names of the functionals, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise list of available functionals depends on the version of libxc interfaced (currently 2.0.1).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.KE_LIBXC.FUNCTIONAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.KE_LIBXC"
-      ]
-    }, {
-      "description": "parameters of the functionals",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.KE_LIBXC.PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.KE_LIBXC"
-      ]
-    }, {
-      "description": "scaling factors of the functionals",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.KE_LIBXC.SCALE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.KE_LIBXC"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.KE_LIBXC.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.KE_LIBXC"
-      ]
-    }, {
-      "description": "Defines cutoff for lower integration boundary",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LDA_HOLE_T_C_LR.CUTOFF_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LDA_HOLE_T_C_LR"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LDA_HOLE_T_C_LR.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LDA_HOLE_T_C_LR"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LDA_HOLE_T_C_LR.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LDA_HOLE_T_C_LR"
-      ]
-    }, {
-      "description": "names of the functionals, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise list of available functionals depends on the version of libxc interfaced (currently 2.0.1).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LIBXC.FUNCTIONAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LIBXC"
-      ]
-    }, {
-      "description": "parameters of the functionals",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LIBXC.PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LIBXC"
-      ]
-    }, {
-      "description": "scaling factors of the functionals",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LIBXC.SCALE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LIBXC"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LIBXC.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LIBXC"
-      ]
-    }, {
-      "description": "scales the correlation part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LYP.SCALE_C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LYP"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LYP.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LYP"
-      ]
-    }, {
-      "description": "Defines the parameter of the adiabatic curve.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LYP_ADIABATIC.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LYP_ADIABATIC"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LYP_ADIABATIC.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LYP_ADIABATIC"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.OPTX.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.OPTX"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.OPTX.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.OPTX"
-      ]
-    }, {
-      "description": "scales the correlation part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.P86C.SCALE_C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.P86C"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.P86C.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.P86C"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PADE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PADE"
-      ]
-    }, {
-      "description": "switches between the different parametrizations of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PBE.PARAMETRIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PBE"
-      ]
-    }, {
-      "description": "scales the correlation part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PBE.SCALE_C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PBE"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PBE.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PBE"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PBE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PBE"
-      ]
-    }, {
-      "description": "Defines cutoff for lower integration boundary",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PBE_HOLE_T_C_LR.CUTOFF_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PBE_HOLE_T_C_LR"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PBE_HOLE_T_C_LR.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PBE_HOLE_T_C_LR"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PBE_HOLE_T_C_LR.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PBE_HOLE_T_C_LR"
-      ]
-    }, {
-      "description": "Which one of parametrizations should be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PW92.PARAMETRIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PW92"
-      ]
-    }, {
-      "description": "Scaling of the energy functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PW92.SCALE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PW92"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PW92.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PW92"
-      ]
-    }, {
-      "description": "Which one of parametrizations should be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PZ81.PARAMETRIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PZ81"
-      ]
-    }, {
-      "description": "scales the correlation part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PZ81.SCALE_C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PZ81"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PZ81.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PZ81"
-      ]
-    }, {
-      "description": "Shortcut for the most common functional combinations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.TF.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.TF"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.TFW.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.TFW"
-      ]
-    }, {
-      "description": "scales the correlation part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.TPSS.SCALE_C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.TPSS"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.TPSS.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.TPSS"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.TPSS.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.TPSS"
-      ]
-    }, {
-      "description": "Which version of the VWN functional should be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.VWN.FUNCTIONAL_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.VWN"
-      ]
-    }, {
-      "description": "scales the correlation part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.VWN.SCALE_C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.VWN"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.VWN.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.VWN"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.XALPHA.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.XALPHA"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.XALPHA.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.XALPHA"
-      ]
-    }, {
-      "description": "Value of the xa parameter (this does not change the exponent, just the mixing)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.XALPHA.XA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.XALPHA"
-      ]
-    }, {
-      "description": "Which one of the XGGA functionals should be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.XGGA.FUNCTIONAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.XGGA"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.XGGA.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.XGGA"
-      ]
-    }, {
-      "description": "screening parameter",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.XWPBE.OMEGA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.XWPBE"
-      ]
-    }, {
-      "description": "scales the exchange part of the original hole PBE-functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.XWPBE.SCALE_X0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.XWPBE"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.XWPBE.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.XWPBE"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.XWPBE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.XWPBE"
-      ]
-    }, {
-      "description": "Uses a finer grid only to calculate the xc",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_GRID.USE_FINER_GRID",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_GRID"
-      ]
-    }, {
-      "description": "The method used to compute the derivatives",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_GRID.XC_DERIV",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_GRID"
-      ]
-    }, {
-      "description": "The density smoothing used for the xc calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_GRID.XC_SMOOTH_RHO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_GRID"
-      ]
-    }, {
-      "description": "How to determine the total energy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_POTENTIAL.ENERGY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_POTENTIAL"
-      ]
-    }, {
-      "description": "Value of the alpha parameter (default = 1.19).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_POTENTIAL.SAOP.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_POTENTIAL.SAOP"
-      ]
-    }, {
-      "description": "Value of the beta parameter (default = 0.01).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_POTENTIAL.SAOP.BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_POTENTIAL.SAOP"
-      ]
-    }, {
-      "description": "Value of the K_rho parameter (default = 0.42).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_POTENTIAL.SAOP.K_RHO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_POTENTIAL.SAOP"
-      ]
-    }, {
-      "description": "The number of neighboring unit cells that one unit cell interacts with.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TRANSPORT.BANDWIDTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TRANSPORT"
-      ]
-    }, {
-      "description": "The smallest number that is not zero in the full diagonalization part.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TRANSPORT.COLZERO_THRESHOLD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TRANSPORT"
-      ]
-    }, {
-      "description": "Number of cores per node.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TRANSPORT.CORES_PER_NODE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TRANSPORT"
-      ]
-    }, {
-      "description": "Method used for constructing the density matrix",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TRANSPORT.DENSITY_MATRIX_CONSTRUCTION_METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TRANSPORT"
-      ]
-    }, {
-      "description": "Average distance for big intervals in energy vector.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TRANSPORT.ENERGY_INTERVAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TRANSPORT"
-      ]
-    }, {
-      "description": "The smallest imaginary part that a decaying eigenvalue may have not to be considered as propagating.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TRANSPORT.EPS_DECAY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TRANSPORT"
-      ]
-    }, {
-      "description": "Filter for degenerate bands in the injection vector.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TRANSPORT.EPS_EIGVAL_DEGEN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TRANSPORT"
-      ]
-    }, {
-      "description": "The smallest eigenvalue that is kept.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TRANSPORT.EPS_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TRANSPORT"
-      ]
-    }, {
-      "description": "Accuracy to which the Fermi level should be determined.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TRANSPORT.EPS_MU",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TRANSPORT"
-      ]
-    }, {
-      "description": "Filter for degenerate bands in the bandstructure.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TRANSPORT.EPS_SINGULARITY_CURVATURES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TRANSPORT"
-      ]
-    }, {
-      "description": "Smallest enery distance in energy vector.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TRANSPORT.MIN_INTERVAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TRANSPORT"
-      ]
-    }, {
-      "description": "The number of abscissae per integration interval on the real axis.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TRANSPORT.N_ABSCISSAE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TRANSPORT"
-      ]
-    }, {
-      "description": "The number of unit cells.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TRANSPORT.N_CELLS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TRANSPORT"
-      ]
-    }, {
-      "description": "Number of degrees of freedom for the contact unit cell.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TRANSPORT.N_DOF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TRANSPORT"
-      ]
-    }, {
-      "description": "The number of k points for determination of the singularities.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TRANSPORT.N_KPOINTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TRANSPORT"
-      ]
-    }, {
-      "description": "The number of contacts.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TRANSPORT.NUM_CONTACTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TRANSPORT"
-      ]
-    }, {
-      "description": "Max number of energy points per small interval.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TRANSPORT.NUM_INTERVAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TRANSPORT"
-      ]
-    }, {
-      "description": "Number of tasks per energy point.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TRANSPORT.TASKS_PER_POINT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TRANSPORT"
-      ]
-    }, {
-      "description": "Temperature.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.TRANSPORT.TEMPERATURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TRANSPORT"
-      ]
-    }, {
-      "description": "Requests a spin-polarized calculation using alpha and beta orbitals, i.e. no spin restriction is applied",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.UKS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Name of the wavefunction restart file, may include a path. If no file is specified, the default is to open the file as generated by the wfn restart print key.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.WFN_RESTART_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Number of additional MOS added spin up only",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.ADDED_MOS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS"
-      ]
-    }, {
-      "description": "Indexes of the atoms to be excitedThis keyword can be repeated several times(useful if you have to specify many indexes).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.ATOMS_LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS"
-      ]
-    }, {
-      "description": "Type of integral to get the oscillator strengths in the diipole approximation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.DIPOLE_FORM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS"
-      ]
-    }, {
-      "description": "target accuracy incalculation of the added orbitals",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.EPS_ADDED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS"
-      ]
-    }, {
-      "description": "scale angles",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.LOCALIZE.CRAZY_SCALE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.LOCALIZE"
-      ]
-    }, {
-      "description": "Use diagonalization (slow) or pade based calculation of matrix exponentials.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.LOCALIZE.CRAZY_USE_DIAG",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.LOCALIZE"
-      ]
-    }, {
-      "description": "Select the orbitals to be localized within the given energy range.This type of selection cannot be added on top of the selection through a LIST. It reads to reals that are lower and higher boundaries of the energy range.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.LOCALIZE.ENERGY_RANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.LOCALIZE"
-      ]
-    }, {
-      "description": "Tolerance used in the convergence criterium of the localization methods.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.LOCALIZE.EPS_LOCALIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.LOCALIZE"
-      ]
-    }, {
-      "description": "Tolerance in the occupation number to select only fully occupied orbitals for the rotation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.LOCALIZE.EPS_OCCUPATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.LOCALIZE"
-      ]
-    }, {
-      "description": "Use Jacobi method in case no convergence was achieved by using the crazy rotations method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.LOCALIZE.JACOBI_FALLBACK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.LOCALIZE"
-      ]
-    }, {
-      "description": "Indexes of the unoccupied states to be localized, up to now only valid in combination with GPW. This keyword has to be present if unoccupied states should be localized. This keyword can be repeated several times(useful if you have to specify many indexes).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.LOCALIZE.LIST_UNOCCUPIED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.LOCALIZE"
-      ]
-    }, {
-      "description": "Indexes of the occupied wfn to be localizedThis keyword can be repeated several times(useful if you have to specify many indexes).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.LOCALIZE.LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.LOCALIZE"
-      ]
-    }, {
-      "description": "File name where to read the MOS fromwhich to restart the localization procedure for occupied states",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.LOCALIZE.LOCHOMO_RESTART_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.LOCALIZE"
-      ]
-    }, {
-      "description": "File name where to read the MOS fromwhich to restart the localization procedure for unoccupied states",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.LOCALIZE.LOCLUMO_RESTART_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.LOCALIZE"
-      ]
-    }, {
-      "description": "Largest allowed angle for the crazy rotations algorithm (smaller is slower but more stable).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.LOCALIZE.MAX_CRAZY_ANGLE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.LOCALIZE"
-      ]
-    }, {
-      "description": "Maximum number of iterations used for localization methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.LOCALIZE.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.LOCALIZE"
-      ]
-    }, {
-      "description": "Method of optimization if any",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.LOCALIZE.METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.LOCALIZE"
-      ]
-    }, {
-      "description": "Requires the maximization of the spread of the wfn",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.LOCALIZE.MIN_OR_MAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.LOCALIZE"
-      ]
-    }, {
-      "description": "Type of opertator which defines the spread functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.LOCALIZE.OPERATOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.LOCALIZE"
-      ]
-    }, {
-      "description": "Every how many iterations of the localization algorithm(Jacobi) the tolerance value is printed out",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.LOCALIZE.OUT_ITER_EACH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.LOCALIZE"
-      ]
-    }, {
-      "description": "Restart the localization from a set of orbitals read from a localization restart file.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.LOCALIZE.RESTART",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.LOCALIZE"
-      ]
-    }, {
-      "description": "controls the activation of the MOS localization procedure",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.LOCALIZE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.LOCALIZE"
-      ]
-    }, {
-      "description": "Which states to localize, LUMO up to now only available in GPW",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.LOCALIZE.STATES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.LOCALIZE"
-      ]
-    }, {
-      "description": "Generate an improved initial guess based on a history of results, which is useful during MD.Will only work if the number of states to be localized remains constant.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.LOCALIZE.USE_HISTORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.LOCALIZE"
-      ]
-    }, {
-      "description": "maximum number of iteration in calculation of added orbitals",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.MAX_ITER_ADDED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS"
-      ]
-    }, {
-      "description": "Method to be used to calculate core-level excitation spectra",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS"
-      ]
-    }, {
-      "description": "Number of gto's for the expansion of the stoof the type given by STATE_TYPE",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.NGAUSS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS"
-      ]
-    }, {
-      "description": "Restart the excited state if the restart file exists",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.RESTART",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS"
-      ]
-    }, {
-      "description": "Number of additional MOS added for each spin",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.ADDED_MOS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "If the cholesky method should be used for computing the inverse of S, and in this case calling which Lapack routines",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.CHOLESKY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "Algorithm to be used for diagonalization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.ALGORITHM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION"
-      ]
-    }, {
-      "description": "Minimal percent of MOS that have to converge within the Davidson loop before the SCF iteration is completed and a new Hamiltonian is computed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DAVIDSON.CONV_MOS_PERCENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DAVIDSON"
-      ]
-    }, {
-      "description": "Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate of the gap (0.001 doing normally fine). For the other preconditioners, making this value larger (0.2) will tame the preconditioner in case of poor initial guesses.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DAVIDSON.ENERGY_GAP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DAVIDSON"
-      ]
-    }, {
-      "description": "First SCF iteration at which a Preconditioner is employed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DAVIDSON.FIRST_PREC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DAVIDSON"
-      ]
-    }, {
-      "description": "Number of SCF iterations after which a new Preconditioner is computed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DAVIDSON.NEW_PREC_EACH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DAVIDSON"
-      ]
-    }, {
-      "description": "How the preconditioner is applied to the residual.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DAVIDSON.PRECOND_SOLVER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DAVIDSON"
-      ]
-    }, {
-      "description": "Type of preconditioner to be used with all minimization schemes.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DAVIDSON.PRECONDITIONER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DAVIDSON"
-      ]
-    }, {
-      "description": "Use MOS as sparse matrix and avoid as much as possible multiplications with full matrices",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DAVIDSON.SPARSE_MOS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DAVIDSON"
-      ]
-    }, {
-      "description": "Required density matrix accuracy as compared to current SCF convergence",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.EPS_ADAPT_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF"
-      ]
-    }, {
-      "description": "Required energy accuracy for convergence of subspace diagonalization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.EPS_ENE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF"
-      ]
-    }, {
-      "description": "Level of convergence to be reached before starting the internal loop of subspace rotations. Above this threshold only the outer diagonalization method is used.  If negative the subspace rotation is started at the first iteration",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.EPS_SKIP_SUB_DIAG",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF"
-      ]
-    }, {
-      "description": "Maximum number of iterations for the SCF inner loop",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF"
-      ]
-    }, {
-      "description": "Fraction of new density to be included",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Denominator parameter in Kerker damping introduced to suppress charge sloshing: rho_mix(g) =rho_in(g) + alpha*g^2/(g^2 + beta^2)*(rho_out(g)-rho_in(g))",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": " w0 parameter used in Broyden mixing",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.BROY_W0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Settings for BROY_WMAX",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.BROY_WMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Settings for BROY_WREF",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.BROY_WREF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Restricts the G-space mixing to lower part of G-vector spectrum, up to a G0, by assigning the exponent of the Gaussian that can be represented by vectors smaller than G0 within a certain accuracy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.MAX_GVEC_EXP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Upper bound for the magnitude of the unpredicted step size in the update by the multisecant mixing scheme",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.MAX_STEP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Mixing method to be applied",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Number of kerker damping iterations before starting other mixing procedures",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.N_SIMPLE_MIX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Number of previous steps stored for the actual mixing scheme",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.NBUFFER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Minimal number of density mixing (should be greater than 0),before starting DIIS",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.NMIXING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Number of initial iteration for which the mixing is skipped",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.NSKIP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Fraction of new density to be added to the Pulay expansion",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.PULAY_ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Fraction of residual contribution to be added to Pulay expansion",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.PULAY_BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Control factor for the magnitude of the unpredicted step size in the update by the multisecant mixing scheme",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.R_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Regularization parameter to stabilize the inversion of the residual matrix {Yn^t Yn} in the multisecant mixing scheme (noise)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.REGULARIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "Controls the activation of the mixing procedure",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING"
-      ]
-    }, {
-      "description": "controls the activation of inner SCF loop to refine occupations in MOS subspace",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF"
-      ]
-    }, {
-      "description": "Required accuracy in iterative diagonalization as compared to current SCF convergence",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.EPS_ADAPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION"
-      ]
-    }, {
-      "description": "Required accuracy in iterative diagonalization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.EPS_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION"
-      ]
-    }, {
-      "description": "Below this threshold value for the SCF convergence the pseudo-diagonalization method using Jacobi rotations is activated. This method is much faster than a real diagonalization and it is even speeding up while achieving full convergence.However, it needs a pre-converged wavefunction obtained by at least one real diagonalization which is further optimized while keeping the original eigenvalue spectrum. The MO eigenvalues are NOT updated. The method might be useful to speed up calculations for large systems e.g. using a semi-empirical method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.EPS_JACOBI",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION"
-      ]
-    }, {
-      "description": "Controls the accuracy of the pseudo-diagonalization method using Jacobi rotations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.JACOBI_THRESHOLD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION"
-      ]
-    }, {
-      "description": "This requires to check the convergence of MOS also when standard diagonalization steps are performed, if the block krylov approach is active.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.KRYLOV.CHECK_MOS_CONV",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.KRYLOV"
-      ]
-    }, {
-      "description": "Convergence criterion for the MOs",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.KRYLOV.EPS_KRYLOV",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.KRYLOV"
-      ]
-    }, {
-      "description": "Level of convergence to be reached before starting the Lanczos procedure. Above this threshold a standard diagonalization method is used.  If negative Lanczos is started at the first iteration",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.KRYLOV.EPS_STD_DIAG",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.KRYLOV"
-      ]
-    }, {
-      "description": "Size of the block of vectors refined simultaneously by the Lanczos procedure",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.KRYLOV.NBLOCK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.KRYLOV"
-      ]
-    }, {
-      "description": "Dimension of the Krylov space used for the Lanczos refinement",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.KRYLOV.NKRYLOV",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.KRYLOV"
-      ]
-    }, {
-      "description": "Maximum number of iterations in iterative diagonalization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION"
-      ]
-    }, {
-      "description": "Algorithm to be used for OT",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.ALGORITHM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Enable adaptive curvature estimation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.BROYDEN_ADAPTIVE_SIGMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Underrelaxation for the broyden mixer",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.BROYDEN_BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Ensure positive definite update",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.BROYDEN_ENABLE_FLIP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Dampening of estimated energy curvature.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.BROYDEN_ETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Forget history on bad approximation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.BROYDEN_FORGET_HISTORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Backtracking parameter",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.BROYDEN_GAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Growth limit of curvature.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.BROYDEN_OMEGA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Reduction of curvature on bad approximation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.BROYDEN_SIGMA_DECREASE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Minimum adaptive curvature.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.BROYDEN_SIGMA_MIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Curvature of energy functional.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.BROYDEN_SIGMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Optimize orbital energies for use in Fermi-Dirac smearing (requires ROTATION and FD smearing to be active).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.ENERGIES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate of the gap (can be a small number, e.g. 0.002). FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues). In general, heigher values will tame the preconditioner in case of poor initial guesses. A negative value will leave the choice to CP2K depending on type of preconditioner.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.ENERGY_GAP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Sets the threshold for filtering the matrices.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.EPS_IRAC_FILTER_MATRIX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Only one extra refinement iteration is done when the norm is below this value.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.EPS_IRAC_QUICK_EXIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "The algorithm switches to the polynomial refinement when the norm is below this value.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.EPS_IRAC_SWITCH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Targeted accuracy during the refinement iteration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.EPS_IRAC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.EPS_TAYLOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Target relative uncertainty in the location of the minimum for LINESEARCH GOLD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.GOLD_TARGET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "The refinement polynomial degree (2, 3 or 4).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.IRAC_DEGREE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "1D line search algorithm to be used with the OT minimizer, in increasing order of robustness and cost. MINIMIZER CG combined with LINESEARCH GOLD should always find an electronic minimum.  Whereas the 2PNT minimizer is almost always OK, 3PNT might be needed for systems in which successive OT CG steps do not decrease the total energy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.LINESEARCH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Maximum allowed refinement iteration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.MAX_IRAC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Maximum order of the Taylor expansion before diagonalisation is prefered, for large parallel runs a slightly higher order could sometimes result in a small speedup.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.MAX_TAYLOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Minimizer to be used with the OT method",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.MINIMIZER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Uses a mixed precision algorithm.With a well behaved basis set (i.e. condition number less than 1/eps_sp)it provides double precision accuracy results and up to a 2 fold speedup for building and applying the preconditioner.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.MIXED_PRECISION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Number of history vectors to be used with DIIS or BROYDEN",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.N_HISTORY_VEC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "The prefactor for the non-diagonal energy penalty (FD smearing)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.NONDIAG_ENERGY_STRENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Add a non-diagonal energy penalty (FD smearing)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.NONDIAG_ENERGY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Preconditioner with the occupation numbers (FD smearing)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.OCCUPATION_PRECONDITIONER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "On the fly localization of the molecular orbitals. Can only be used with OT/IRAC.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.ON_THE_FLY_LOC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "The orthogonality method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.ORTHO_IRAC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "How the preconditioner is applied to the residual.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.PRECOND_SOLVER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Type of preconditioner to be used with all minimization schemes. They differ in effectiveness, cost of construction, cost of application. Properly preconditioned minimization can be orders of magnitude faster than doing nothing.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.PRECONDITIONER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Introduce additional variables so that rotations of the occupied subspace are allowed as well, only needed for cases where the energy is not invariant under  a rotation of the occupied subspace such as non-singlet restricted calculations  or fractional occupations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.ROTATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Reject DIIS steps if they point away from the minimum, do SD in that case.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.SAFE_DIIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Introduce additional self-consistent polarization through response basis set = orbital basis set for NDDO.)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.SCP_NDDO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "controls the activation of the ot method",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "Initial stepsize used for the line search, sometimes this parameter can be reduced to stablize DIIS or to improve the CG behavior in the first few steps. The optimal value depends on the quality of the preconditioner. A negative values leaves the choice to CP2K depending on the preconditioner.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT.STEPSIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT"
-      ]
-    }, {
-      "description": "controls the activation of the diagonalization method",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION"
-      ]
-    }, {
-      "description": "Threshold on the convergence to start using DIAG/DIIS",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.EPS_DIIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "Throw away linear combinations of basis functions with a small eigenvalue in S",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.EPS_EIGVAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "target accuracy of the computation of the lumo energy",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.EPS_LUMO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "target accuracy for the scf convergence after the history pipeline is filled",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.EPS_SCF_HISTORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "target accuracy for the scf convergence",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.EPS_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "Use level shifting to improve convergence",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.LEVEL_SHIFT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "Maximum number of DIIS vectors to be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.MAX_DIIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "The maximum number of iteration for the lumo computation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.MAX_ITER_LUMO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "Maximum number of SCF iterations after the history pipeline is filled",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.MAX_SCF_HISTORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "Maximum number of SCF iteration to be performed for one optimization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.MAX_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "Fraction of new density to be included",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.MIXING.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.MIXING"
-      ]
-    }, {
-      "description": "Denominator parameter in Kerker damping introduced to suppress charge sloshing: rho_mix(g) =rho_in(g) + alpha*g^2/(g^2 + beta^2)*(rho_out(g)-rho_in(g))",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.MIXING.BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.MIXING"
-      ]
-    }, {
-      "description": " w0 parameter used in Broyden mixing",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.MIXING.BROY_W0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.MIXING"
-      ]
-    }, {
-      "description": "Settings for BROY_WMAX",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.MIXING.BROY_WMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.MIXING"
-      ]
-    }, {
-      "description": "Settings for BROY_WREF",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.MIXING.BROY_WREF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.MIXING"
-      ]
-    }, {
-      "description": "Restricts the G-space mixing to lower part of G-vector spectrum, up to a G0, by assigning the exponent of the Gaussian that can be represented by vectors smaller than G0 within a certain accuracy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.MIXING.MAX_GVEC_EXP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.MIXING"
-      ]
-    }, {
-      "description": "Upper bound for the magnitude of the unpredicted step size in the update by the multisecant mixing scheme",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.MIXING.MAX_STEP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.MIXING"
-      ]
-    }, {
-      "description": "Mixing method to be applied",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.MIXING.METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.MIXING"
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-    }, {
-      "description": "Number of kerker damping iterations before starting other mixing procedures",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.MIXING.N_SIMPLE_MIX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.MIXING"
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-    }, {
-      "description": "Number of previous steps stored for the actual mixing scheme",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.MIXING.NBUFFER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.MIXING"
-      ]
-    }, {
-      "description": "Minimal number of density mixing (should be greater than 0),before starting DIIS",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.MIXING.NMIXING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.MIXING"
-      ]
-    }, {
-      "description": "Number of initial iteration for which the mixing is skipped",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.MIXING.NSKIP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.MIXING"
-      ]
-    }, {
-      "description": "Fraction of new density to be added to the Pulay expansion",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.MIXING.PULAY_ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.MIXING"
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-    }, {
-      "description": "Fraction of residual contribution to be added to Pulay expansion",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.MIXING.PULAY_BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.MIXING"
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-    }, {
-      "description": "Control factor for the magnitude of the unpredicted step size in the update by the multisecant mixing scheme",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.MIXING.R_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.MIXING"
-      ]
-    }, {
-      "description": "Regularization parameter to stabilize the inversion of the residual matrix {Yn^t Yn} in the multisecant mixing scheme (noise)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.MIXING.REGULARIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.MIXING"
-      ]
-    }, {
-      "description": "Controls the activation of the mixing procedure",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.MIXING.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.MIXING"
-      ]
-    }, {
-      "description": "Sets the number of columns in a scalapack block",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.NCOL_BLOCK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "sets the number of rows in a scalapack block",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.NROW_BLOCK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "Algorithm to be used for OT",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.ALGORITHM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Enable adaptive curvature estimation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.BROYDEN_ADAPTIVE_SIGMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Underrelaxation for the broyden mixer",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.BROYDEN_BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Ensure positive definite update",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.BROYDEN_ENABLE_FLIP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Dampening of estimated energy curvature.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.BROYDEN_ETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Forget history on bad approximation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.BROYDEN_FORGET_HISTORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Backtracking parameter",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.BROYDEN_GAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Growth limit of curvature.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.BROYDEN_OMEGA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Reduction of curvature on bad approximation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.BROYDEN_SIGMA_DECREASE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Minimum adaptive curvature.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.BROYDEN_SIGMA_MIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Curvature of energy functional.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.BROYDEN_SIGMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Optimize orbital energies for use in Fermi-Dirac smearing (requires ROTATION and FD smearing to be active).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.ENERGIES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate of the gap (can be a small number, e.g. 0.002). FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues). In general, heigher values will tame the preconditioner in case of poor initial guesses. A negative value will leave the choice to CP2K depending on type of preconditioner.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.ENERGY_GAP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Sets the threshold for filtering the matrices.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.EPS_IRAC_FILTER_MATRIX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Only one extra refinement iteration is done when the norm is below this value.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.EPS_IRAC_QUICK_EXIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "The algorithm switches to the polynomial refinement when the norm is below this value.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.EPS_IRAC_SWITCH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Targeted accuracy during the refinement iteration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.EPS_IRAC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.EPS_TAYLOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Target relative uncertainty in the location of the minimum for LINESEARCH GOLD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.GOLD_TARGET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "The refinement polynomial degree (2, 3 or 4).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.IRAC_DEGREE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "1D line search algorithm to be used with the OT minimizer, in increasing order of robustness and cost. MINIMIZER CG combined with LINESEARCH GOLD should always find an electronic minimum.  Whereas the 2PNT minimizer is almost always OK, 3PNT might be needed for systems in which successive OT CG steps do not decrease the total energy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.LINESEARCH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Maximum allowed refinement iteration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.MAX_IRAC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Maximum order of the Taylor expansion before diagonalisation is prefered, for large parallel runs a slightly higher order could sometimes result in a small speedup.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.MAX_TAYLOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Minimizer to be used with the OT method",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.MINIMIZER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Uses a mixed precision algorithm.With a well behaved basis set (i.e. condition number less than 1/eps_sp)it provides double precision accuracy results and up to a 2 fold speedup for building and applying the preconditioner.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.MIXED_PRECISION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Number of history vectors to be used with DIIS or BROYDEN",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.N_HISTORY_VEC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "The prefactor for the non-diagonal energy penalty (FD smearing)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.NONDIAG_ENERGY_STRENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Add a non-diagonal energy penalty (FD smearing)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.NONDIAG_ENERGY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Preconditioner with the occupation numbers (FD smearing)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.OCCUPATION_PRECONDITIONER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "On the fly localization of the molecular orbitals. Can only be used with OT/IRAC.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.ON_THE_FLY_LOC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "The orthogonality method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.ORTHO_IRAC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "How the preconditioner is applied to the residual.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.PRECOND_SOLVER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Type of preconditioner to be used with all minimization schemes. They differ in effectiveness, cost of construction, cost of application. Properly preconditioned minimization can be orders of magnitude faster than doing nothing.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.PRECONDITIONER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Introduce additional variables so that rotations of the occupied subspace are allowed as well, only needed for cases where the energy is not invariant under  a rotation of the occupied subspace such as non-singlet restricted calculations  or fractional occupations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.ROTATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Reject DIIS steps if they point away from the minimum, do SD in that case.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.SAFE_DIIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Introduce additional self-consistent polarization through response basis set = orbital basis set for NDDO.)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.SCP_NDDO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "controls the activation of the ot method",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Initial stepsize used for the line search, sometimes this parameter can be reduced to stablize DIIS or to improve the CG behavior in the first few steps. The optimal value depends on the quality of the preconditioner. A negative values leaves the choice to CP2K depending on the preconditioner.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OT.STEPSIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT"
-      ]
-    }, {
-      "description": "Maximum number of times the same point will be used in bisection, a small number guards against the effect of wrongly converged states.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OUTER_SCF.BISECT_TRUST_COUNT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OUTER_SCF"
-      ]
-    }, {
-      "description": "Maximum number of DIIS vectors used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OUTER_SCF.DIIS_BUFFER_LENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OUTER_SCF"
-      ]
-    }, {
-      "description": "The target gradient of the outer scf variables. Notice that the EPS_SCF of the inner loop also determines the value that can be reached in the outer loop, typically EPS_SCF of the outer loop must be smaller than EPS_SCF of the inner loop.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OUTER_SCF.EPS_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OUTER_SCF"
-      ]
-    }, {
-      "description": "Number of past states used in the extrapolation of the variables during e.g. MD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OUTER_SCF.EXTRAPOLATION_ORDER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OUTER_SCF"
-      ]
-    }, {
-      "description": "The maximum number of outer loops",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OUTER_SCF.MAX_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OUTER_SCF"
-      ]
-    }, {
-      "description": "Method used to bring the outer loop to a stationary point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OUTER_SCF.OPTIMIZER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OUTER_SCF"
-      ]
-    }, {
-      "description": "controls the activation of the outer SCF loop",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OUTER_SCF.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OUTER_SCF"
-      ]
-    }, {
-      "description": "The initial step_size used in the optimizer (currently steepest descent).Note that in cases where a sadle point is sought for (DDAPC_CONSTRAINT), this can be negative",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OUTER_SCF.STEP_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OUTER_SCF"
-      ]
-    }, {
-      "description": "Specifies which kind of outer SCF should be employed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.OUTER_SCF.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OUTER_SCF"
-      ]
-    }, {
-      "description": "Allows to define the parameter f for the general ROKS scheme.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.ROKS_F",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "Allows to define all parameters for the high-spin ROKS scheme explicitly. The full set of 6 parameters has to be specified in the order acc, bcc, aoo, boo, avv, bvv",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.ROKS_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "Selects the ROKS scheme when ROKS is applied.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.ROKS_SCHEME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "Change the initial guess for the wavefunction.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.SCF_GUESS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "Electronic temperature in the case of Fermi-Dirac smearing",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.SMEAR.ELECTRONIC_TEMPERATURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.SMEAR"
-      ]
-    }, {
-      "description": "Accuracy checks on occupation numbers use this as a tolerance",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.SMEAR.EPS_FERMI_DIRAC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.SMEAR"
-      ]
-    }, {
-      "description": "Imposed difference between the numbers of electrons of spin up and spin down: m = n(up) - n(down). A negative value (default) allows for a change of the magnetic moment. -1 specifically keeps an integer number of spin up and spin down electrons.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.SMEAR.FIXED_MAGNETIC_MOMENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.SMEAR"
-      ]
-    }, {
-      "description": "A list of fractional occupations to use. Must match the number of states and sum up to the correct number of electrons",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.SMEAR.LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.SMEAR"
-      ]
-    }, {
-      "description": "Smearing method to be applied",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.SMEAR.METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.SMEAR"
-      ]
-    }, {
-      "description": "Controls the activation of smearing",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.SMEAR.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.SMEAR"
-      ]
-    }, {
-      "description": "Size of the energy window centred at the Fermi level",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SCF.SMEAR.WINDOW_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.SMEAR"
-      ]
-    }, {
-      "description": "controls the activation of core-level spectroscopy simulations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS"
-      ]
-    }, {
-      "description": "# of states where to look for the one to be excited",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.STATE_SEARCH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS"
-      ]
-    }, {
-      "description": "Type of the orbitas that are excited for the xas spectra calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.STATE_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS"
-      ]
-    }, {
-      "description": "Root of the file names where to read the MOS fromwhich to restart the calculation of the core level excited states",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.WFN_RESTART_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS"
-      ]
-    }, {
-      "description": "Occupation of the core state in XAS calculation by TP_FLEX.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.XAS_CORE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS"
-      ]
-    }, {
-      "description": "Total number of electrons for spin channel alpha, in XAS calculation by TP_FLEX.If negative value, the number of electrons is set to GS number of electron  minus the amount subtracted from the core state",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.XAS_TOT_EL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS"
-      ]
-    }, {
-      "description": "Occupation of the core state in XES calculation by TP_VAL.The homo is emptied by the same amount",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.XES_CORE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS"
-      ]
-    }, {
-      "description": "Set the occupation of the HOMO in XES calculation by TP_VAL.The HOMO can be emptied or not, if the core is still full",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XAS.XES_EMPTY_HOMO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS"
-      ]
-    }, {
-      "description": "Which model for the coupling constant integration should be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.ADIABATIC_RESCALING.FUNCTIONAL_MODEL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.ADIABATIC_RESCALING"
-      ]
-    }, {
-      "description": "Which Hybrid functional should be used. (Has to be consistent with the definitions in XC and HF).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.ADIABATIC_RESCALING.FUNCTIONAL_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.ADIABATIC_RESCALING"
-      ]
-    }, {
-      "description": "The point to be used along the adiabatic curve (0 &#60; λ &#60; 1)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.ADIABATIC_RESCALING.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.ADIABATIC_RESCALING"
-      ]
-    }, {
-      "description": "Long-range parameter",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.ADIABATIC_RESCALING.OMEGA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.ADIABATIC_RESCALING"
-      ]
-    }, {
-      "description": "The cutoff on the density used by the xc calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.DENSITY_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC"
-      ]
-    }, {
-      "description": "Parameter for the smoothing procedure inxc calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.DENSITY_SMOOTH_CUTOFF_RANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC"
-      ]
-    }, {
-      "description": "Select the code for xc calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.FUNCTIONAL_ROUTINE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC"
-      ]
-    }, {
-      "description": "The cutoff on the gradient of the density used by the xc calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.GRADIENT_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC"
-      ]
-    }, {
-      "description": "The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard Hartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential calculation this should be set to 1.0, otherwise all parts are multiplied with this factor.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.FRACTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.HF_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.HF_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.HF_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.HF_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.HF_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.HF_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.HF_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.HF_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.HF_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.HF_INFO"
-      ]
-    }, {
-      "description": "Accuracy of iterative RI fit",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.HFX_RI.EPS_OPTIMIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.HFX_RI"
-      ]
-    }, {
-      "description": "Accuracy of geminal integral evaluation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.HFX_RI.EPS_SCREENING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.HFX_RI"
-      ]
-    }, {
-      "description": "Maximum number of iteration in RI fit",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.HFX_RI.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.HFX_RI"
-      ]
-    }, {
-      "description": "Determines cutoff radius for the truncated 1/r potential. Only valid when doing truncated calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.INTERACTION_POTENTIAL.CUTOFF_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Parameter for short/longrange interaction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.INTERACTION_POTENTIAL.OMEGA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Which interaction potential should be used (Coulomb, longrange or shortrange).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.INTERACTION_POTENTIAL.POTENTIAL_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when doing a mixed potential calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.INTERACTION_POTENTIAL.SCALE_COULOMB",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Scales Hartree-Fock contribution arising from a gaussian potential. Only valid when doing a mixed potential calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.INTERACTION_POTENTIAL.SCALE_GAUSSIAN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Scales Hartree-Fock contribution arising from a longrange potential. Only valid when doing a mixed potential calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.INTERACTION_POTENTIAL.SCALE_LONGRANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Location of the file t_c_g.dat that contains the data for the evaluation of the truncated gamma function",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.INTERACTION_POTENTIAL.T_C_G_DATA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Determines the blocking used for the atomic quartet loops. A proper choice can speedup the calculation. The default (-1) is automatic.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.LOAD_BALANCE.BLOCK_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.LOAD_BALANCE"
-      ]
-    }, {
-      "description": "Number of bins per process used to group atom quartets.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.LOAD_BALANCE.NBINS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.LOAD_BALANCE"
-      ]
-    }, {
-      "description": "This flag controls the randomization of the bin assignment to processes. For highly ordered input structures with a bad load balance, setting this flag to TRUE might improve.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.LOAD_BALANCE.RANDOMIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.LOAD_BALANCE"
-      ]
-    }, {
-      "description": "Scaling factor to scale eps_schwarz. Storage threshold for compression will be EPS_SCHWARZ*EPS_STORAGE_SCALING.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.MEMORY.EPS_STORAGE_SCALING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.MEMORY"
-      ]
-    }, {
-      "description": "Defines the maximum amount of disk space [MB] used to store precomputed compressed four-center integrals. If 0, nothing is stored to disk",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.MEMORY.MAX_DISK_SPACE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.MEMORY"
-      ]
-    }, {
-      "description": "Defines the maximum amount of memory [MB] to be consumed by the full HFX module. All temporary buffers and helper arrays are subtracted from this number. What remains will be used for storage of integrals. NOTE: This number is assumed to represent the memory available to one MPI process. When running a threaded version, cp2k automatically takes care of distributing the memory among all the threads within a process.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.MEMORY.MAX_MEMORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.MEMORY"
-      ]
-    }, {
-      "description": "Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a directory.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.MEMORY.STORAGE_LOCATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.MEMORY"
-      ]
-    }, {
-      "description": "Determines whether the derivative ERI's should be stored to RAM or not. Only meaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY, i.e. the memory is shared wit the energy ERI's.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.MEMORY.TREAT_FORCES_IN_CORE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.MEMORY"
-      ]
-    }, {
-      "description": "Number of shells taken into account for periodicity. By default, cp2k tries to automatically evaluate this number. This algorithm might be to conservative, resulting in some overhead. You can try to adjust this number in order to make a calculation cheaper.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.PERIODIC.NUMBER_OF_SHELLS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.PERIODIC"
-      ]
-    }, {
-      "description": "Improve the performance of pw_hfx at the cost of some additional memory by storing the realspace representation of PW_HFX_BLOCKSIZE states.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.PW_HFX_BLOCKSIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF"
-      ]
-    }, {
-      "description": "Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored, and intended for debugging only.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.PW_HFX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF"
-      ]
-    }, {
-      "description": "Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold. This will be approximately the accuracy of the forces,  and should normally be similar to EPS_SCF",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.SCREENING.EPS_SCHWARZ_FORCES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.SCREENING"
-      ]
-    }, {
-      "description": "Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.SCREENING.EPS_SCHWARZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.SCREENING"
-      ]
-    }, {
-      "description": "Recalculates integrals on the fly if the actual density matrix is larger by a given factor than the initial one. If the factor is set to 0.0_dp, this feature is disabled.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.SCREENING.P_SCREEN_CORRECTION_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.SCREENING"
-      ]
-    }, {
-      "description": "Screen on an initial density matrix. For the first MD step this matrix must be provided by a Restart File.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.SCREENING.SCREEN_ON_INITIAL_P",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.SCREENING"
-      ]
-    }, {
-      "description": "Screens the electronic repulsion integrals for the forces using the density matrix. This results in a significant speedup for large systems, but might require a somewhat tigher EPS_SCHWARZ_FORCES.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.SCREENING.SCREEN_P_FORCES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.SCREENING"
-      ]
-    }, {
-      "description": "Determines how spin denisities are taken into account. If true, the beta spin density is included via a second in core call. If false, alpha and beta spins are done in one shot",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.HF.TREAT_LSD_IN_CORE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF"
-      ]
-    }, {
-      "description": "The cutoff on tau used by the xc calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.TAU_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC"
-      ]
-    }, {
-      "description": "The cutoff of the FFT grid used in the calculation of the nonlocal vdW functional [Ry].",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.NON_LOCAL.CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.NON_LOCAL"
-      ]
-    }, {
-      "description": "Name of the kernel data file, may include a path.vdW_kernel_table.dat is for DRSLL and LMKLL andrVV10_kernel_table.dat is for rVV10.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.NON_LOCAL.KERNEL_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.NON_LOCAL"
-      ]
-    }, {
-      "description": "Parameters b and C of the rVV10 functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.NON_LOCAL.PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.NON_LOCAL"
-      ]
-    }, {
-      "description": "Type of functional (the corresponding kernel data file should be selected).Allows for common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.NON_LOCAL.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.NON_LOCAL"
-      ]
-    }, {
-      "description": "Extensive output for non local functionals",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.NON_LOCAL.VERBOSE_OUTPUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.NON_LOCAL"
-      ]
-    }, {
-      "description": "Specifies the coordination number of a set of atoms for the C9 term in DFT-D3.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.ATOM_COORDINATION_NUMBERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Specifies parameters for atom types (in atomic units). If not provided default parameters are used (DFT-D2).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.ATOMPARM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Calculate C9 terms in DFT-D3 model",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.CALCULATE_C9_TERM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method, if set to zero CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.D3_SCALING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ) method, if set to zero CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.D3BJ_SCALING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Cutoff value for coordination number function (DFT-D3 method)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.EPS_CN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Prefactor in exponential damping factor (DFT-D2 potential)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.EXP_PRE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Specifies the coordination number for a kind for the C9 term in DFT-D3.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.KIND_COORDINATION_NUMBERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Calculate a long range correction to the DFT-D3 model",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.LONG_RANGE_CORRECTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Name of the parameter file, may include a path",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PARAMETER_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD"
-      ]
-    }, {
-      "description": "Range of potential. The cutoff will be 2 times this value",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.R_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Calculate C9 terms in DFT-D3 model using reference coordination numbers",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.REFERENCE_C9_TERM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Use parameters for this specific density functional. For available D3 and D3(BJ) parameters see: http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionals.html, http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionalsbj.html",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.REFERENCE_FUNCTIONAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "XC Functional dependent scaling parameter, if set to zero CP2K attempts to guess the xc functional that is in use and sets the associated scaling parameter.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.SCALING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Type of potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Extensive output for the DFT-D2 and DFT-D3 models",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.VERBOSE_OUTPUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Type of dispersion/vdW functional or potential to use",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.POTENTIAL_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL"
-      ]
-    }, {
-      "description": "Calculate the condition number of the (P|Q) matrix for the RI methods.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.CALC_COND_NUM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Size of the column block used in the SCALAPACK block cyclic data distribution.Default is (COL_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.COL_BLOCK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Convergence threshold for the solution of the Z-vector equations. The Z-vector equations have the form of a linear system of equations Ax=b, convergence is achieved when |Ax-b|<=EPS_CONV.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.CPHF.EPS_CONV",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.CPHF"
-      ]
-    }, {
-      "description": "Maximum number of iterations allowed for the solution of the Z-vector equations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.CPHF.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.CPHF"
-      ]
-    }, {
-      "description": "Send big messages between processes (useful for >48 processors).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.DIRECT_CANONICAL.BIG_SEND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.DIRECT_CANONICAL"
-      ]
-    }, {
-      "description": "Group size used in the computation of the integrals. Default is to use all processors (GROUP_SIZE=-1).A smaller group size (for example the node size), might a better choice if the actual MP2 time is large compared to integral computation time. This is usually the case if the total number of processors is not too large.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.GROUP_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Which interaction potential should be used (Coulomb, TShPSC operator).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.INTERACTION_POTENTIAL.POTENTIAL_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Determines truncation radius for the truncated TShPSC potential. Only valid when doing truncated calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.INTERACTION_POTENTIAL.TRUNCATION_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Location of the file TShPSC.dat that contains the data for the evaluation of the TShPSC G0",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.INTERACTION_POTENTIAL.TSHPSC_DATA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Maximum allowed total memory usage during MP2 methods [Mb].",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.MEMORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Which method should be used to compute the MP2 energy",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.MP2_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.MP2_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.MP2_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.MP2_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.MP2_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.MP2_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.MP2_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.MP2_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.MP2_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.MP2_INFO"
-      ]
-    }, {
-      "description": "Specifies the size of the auxiliary basis set automatically generated as initial guess. This will be effective only if RI_AUX_BASIS_SET in the KIND section and NUM_FUNC are not specified.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.OPT_RI_BASIS.BASIS_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.OPT_RI_BASIS"
-      ]
-    }, {
-      "description": "Target accuracy in the relative deviation of the amplitudes calculated with and without RI approximation, (more details in Chem.Phys.Lett.294(1998)143).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.OPT_RI_BASIS.DELTA_I_REL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.OPT_RI_BASIS"
-      ]
-    }, {
-      "description": "Target accuracy in the absolute difference between the RI-MP2 and the exact MP2 energy, DRI=ABS(E_MP2-E_RI-MP2).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.OPT_RI_BASIS.DELTA_RI",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.OPT_RI_BASIS"
-      ]
-    }, {
-      "description": "The derivatives of the MP2 energy with respect to the exponents of the basis are calculated numerically. The change in the exponent a_i employed for the numerical evaluation is defined as h_i=EPS_DERIV*a_i.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.OPT_RI_BASIS.EPS_DERIV",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.OPT_RI_BASIS"
-      ]
-    }, {
-      "description": "Specifies the maximum number of steps in the RI basis optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.OPT_RI_BASIS.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.OPT_RI_BASIS"
-      ]
-    }, {
-      "description": "Specifies the number of function, for each angular momentum (s, p, d ...), employed in the automatically generated initial guess. This will be effective only if RI_AUX_BASIS_SET in the KIND section is not specified.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.OPT_RI_BASIS.NUM_FUNC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.OPT_RI_BASIS"
-      ]
-    }, {
-      "description": "Number of quadrature points for the numerical integration in the RI-SOS-MP2-Laplace method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_LAPLACE.QUADRATURE_POINTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_LAPLACE"
-      ]
-    }, {
-      "description": "Group size for the integration in the Laplace method, that is the number of processes involved in the computation of each integration point. SIZE_INTEG_GROUP has to be a multiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1) is automatic.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_LAPLACE.SIZE_INTEG_GROUP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_LAPLACE"
-      ]
-    }, {
-      "description": "Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE reduces communication but requires more memory. The default (-1) is automatic.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_MP2.BLOCK_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_MP2"
-      ]
-    }, {
-      "description": "Threshold for discriminate if a given ij pairs of the unrelaxed MP2 density matrix has to be calculated with a canonical reformulation based on the occupied eigenvalues differences.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_MP2.EPS_CANONICAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_MP2"
-      ]
-    }, {
-      "description": "Free the buffer containing the 4 center integrals used in the Hartree-Fock exchange calculation. This will be effective only for gradients calculations, since for the energy only case, the buffers are released by default. (Right now debugging only).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_MP2.FREE_HFX_BUFFER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_MP2"
-      ]
-    }, {
-      "description": "The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard Hartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential calculation this should be set to 1.0, otherwise all parts are multiplied with this factor.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.FRACTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO"
-      ]
-    }, {
-      "description": "Accuracy of iterative RI fit",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.HFX_RI.EPS_OPTIMIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.HFX_RI"
-      ]
-    }, {
-      "description": "Accuracy of geminal integral evaluation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.HFX_RI.EPS_SCREENING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.HFX_RI"
-      ]
-    }, {
-      "description": "Maximum number of iteration in RI fit",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.HFX_RI.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.HFX_RI"
-      ]
-    }, {
-      "description": "Determines cutoff radius for the truncated 1/r potential. Only valid when doing truncated calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL.CUTOFF_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Parameter for short/longrange interaction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL.OMEGA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Which interaction potential should be used (Coulomb, longrange or shortrange).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL.POTENTIAL_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when doing a mixed potential calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL.SCALE_COULOMB",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Scales Hartree-Fock contribution arising from a gaussian potential. Only valid when doing a mixed potential calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL.SCALE_GAUSSIAN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Scales Hartree-Fock contribution arising from a longrange potential. Only valid when doing a mixed potential calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL.SCALE_LONGRANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Location of the file t_c_g.dat that contains the data for the evaluation of the truncated gamma function",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL.T_C_G_DATA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL"
-      ]
-    }, {
-      "description": "Determines the blocking used for the atomic quartet loops. A proper choice can speedup the calculation. The default (-1) is automatic.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.LOAD_BALANCE.BLOCK_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.LOAD_BALANCE"
-      ]
-    }, {
-      "description": "Number of bins per process used to group atom quartets.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.LOAD_BALANCE.NBINS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.LOAD_BALANCE"
-      ]
-    }, {
-      "description": "This flag controls the randomization of the bin assignment to processes. For highly ordered input structures with a bad load balance, setting this flag to TRUE might improve.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.LOAD_BALANCE.RANDOMIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.LOAD_BALANCE"
-      ]
-    }, {
-      "description": "Scaling factor to scale eps_schwarz. Storage threshold for compression will be EPS_SCHWARZ*EPS_STORAGE_SCALING.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.MEMORY.EPS_STORAGE_SCALING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.MEMORY"
-      ]
-    }, {
-      "description": "Defines the maximum amount of disk space [MB] used to store precomputed compressed four-center integrals. If 0, nothing is stored to disk",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.MEMORY.MAX_DISK_SPACE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.MEMORY"
-      ]
-    }, {
-      "description": "Defines the maximum amount of memory [MB] to be consumed by the full HFX module. All temporary buffers and helper arrays are subtracted from this number. What remains will be used for storage of integrals. NOTE: This number is assumed to represent the memory available to one MPI process. When running a threaded version, cp2k automatically takes care of distributing the memory among all the threads within a process.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.MEMORY.MAX_MEMORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.MEMORY"
-      ]
-    }, {
-      "description": "Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a directory.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.MEMORY.STORAGE_LOCATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.MEMORY"
-      ]
-    }, {
-      "description": "Determines whether the derivative ERI's should be stored to RAM or not. Only meaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY, i.e. the memory is shared wit the energy ERI's.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.MEMORY.TREAT_FORCES_IN_CORE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.MEMORY"
-      ]
-    }, {
-      "description": "Number of shells taken into account for periodicity. By default, cp2k tries to automatically evaluate this number. This algorithm might be to conservative, resulting in some overhead. You can try to adjust this number in order to make a calculation cheaper.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.PERIODIC.NUMBER_OF_SHELLS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.PERIODIC"
-      ]
-    }, {
-      "description": "Improve the performance of pw_hfx at the cost of some additional memory by storing the realspace representation of PW_HFX_BLOCKSIZE states.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.PW_HFX_BLOCKSIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored, and intended for debugging only.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.PW_HFX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold. This will be approximately the accuracy of the forces,  and should normally be similar to EPS_SCF",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.SCREENING.EPS_SCHWARZ_FORCES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.SCREENING"
-      ]
-    }, {
-      "description": "Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.SCREENING.EPS_SCHWARZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.SCREENING"
-      ]
-    }, {
-      "description": "Recalculates integrals on the fly if the actual density matrix is larger by a given factor than the initial one. If the factor is set to 0.0_dp, this feature is disabled.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.SCREENING.P_SCREEN_CORRECTION_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.SCREENING"
-      ]
-    }, {
-      "description": "Screen on an initial density matrix. For the first MD step this matrix must be provided by a Restart File.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.SCREENING.SCREEN_ON_INITIAL_P",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.SCREENING"
-      ]
-    }, {
-      "description": "Screens the electronic repulsion integrals for the forces using the density matrix. This results in a significant speedup for large systems, but might require a somewhat tigher EPS_SCHWARZ_FORCES.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.SCREENING.SCREEN_P_FORCES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.SCREENING"
-      ]
-    }, {
-      "description": "Determines how spin denisities are taken into account. If true, the beta spin density is included via a second in core call. If false, alpha and beta spins are done in one shot",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.TREAT_LSD_IN_CORE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Use the Minimax quadrature scheme for performing the numerical integration. Maximum number of quadrature point limited to 20.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.MINIMAX_QUADRATURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA"
-      ]
-    }, {
-      "description": "Matrix multiplication style for the Q matrix.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.MM_STYLE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA"
-      ]
-    }, {
-      "description": "Number of quadrature points for the numerical integration in the RI-RPA method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.QUADRATURE_POINTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA"
-      ]
-    }, {
-      "description": "Group size for frequency integration, that is the number of processes involved in the computation of each integration point. SIZE_FREQ_INTEG_GROUP has to be a multiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1) is automatic.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.SIZE_FREQ_INTEG_GROUP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA"
-      ]
-    }, {
-      "description": "Size of the row block used in the SCALAPACK block cyclic data distribution.Default is (ROW_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.ROW_BLOCK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Scaling factor of the singlet energy component (opposite spin, OS).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.SCALE_S",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Scaling factor of the triplet energy component (same spin, SS).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.SCALE_T",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "The cutoff of the finest grid level in the MP2 gpw integration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.WFC_GPW.CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.WFC_GPW"
-      ]
-    }, {
-      "description": "Determines a threshold for the DBCSR based multiply (usually 10 times smaller than EPS_GRID).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.WFC_GPW.EPS_FILTER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.WFC_GPW"
-      ]
-    }, {
-      "description": "Determines a threshold for the GPW based integration",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.WFC_GPW.EPS_GRID",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.WFC_GPW"
-      ]
-    }, {
-      "description": "How much output is written by the individual groups.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.WFC_GPW.PRINT_LEVEL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.WFC_GPW"
-      ]
-    }, {
-      "description": "Determines the grid at which a Gaussian is mapped.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.WFC_GPW.REL_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.WFC_GPW"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE88.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE88"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE88.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE88"
-      ]
-    }, {
-      "description": "Potential parameter in erf(omega*r)/r",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE88_LR.OMEGA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE88_LR"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE88_LR.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE88_LR"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE88_LR.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE88_LR"
-      ]
-    }, {
-      "description": "Defines the parameter of the adiabatic curve",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC"
-      ]
-    }, {
-      "description": "Potential parameter in erf(omega*r)/r",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC.OMEGA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC"
-      ]
-    }, {
-      "description": "switches between the B97 and Grimme parametrization",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE97.PARAMETRIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE97"
-      ]
-    }, {
-      "description": "scales the correlation part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE97.SCALE_C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE97"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional, if -1 the default for the given parametrization is used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE97.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE97"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE97.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE97"
-      ]
-    }, {
-      "description": "Defines the cutoff radius for the truncation. If put to zero, the standard full range potential will be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE_ROUSSEL.CUTOFF_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE_ROUSSEL"
-      ]
-    }, {
-      "description": "Parameter in the exchange hole. Usually this is put to 1.0 or 0.8",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE_ROUSSEL.GAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE_ROUSSEL"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE_ROUSSEL.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE_ROUSSEL"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE_ROUSSEL.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE_ROUSSEL"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BEEF.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BEEF"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BEEF.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BEEF"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.CS1.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.CS1"
-      ]
-    }, {
-      "description": "Defines cutoff for lower integration boundary",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.GV09.CUTOFF_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.GV09"
-      ]
-    }, {
-      "description": "Parameter for Becke Roussel hole",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.GV09.GAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.GV09"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.GV09.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.GV09"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.GV09.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.GV09"
-      ]
-    }, {
-      "description": "Which version of the parameters should be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.HCTH.PARAMETER_SET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.HCTH"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.HCTH.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.HCTH"
-      ]
-    }, {
-      "description": "Which one of the KE_GGA functionals should be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.KE_GGA.FUNCTIONAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.KE_GGA"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.KE_GGA.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.KE_GGA"
-      ]
-    }, {
-      "description": "names of the functionals, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise list of available functionals depends on the version of libxc interfaced (currently 2.0.1).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.KE_LIBXC.FUNCTIONAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.KE_LIBXC"
-      ]
-    }, {
-      "description": "parameters of the functionals",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.KE_LIBXC.PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.KE_LIBXC"
-      ]
-    }, {
-      "description": "scaling factors of the functionals",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.KE_LIBXC.SCALE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.KE_LIBXC"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.KE_LIBXC.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.KE_LIBXC"
-      ]
-    }, {
-      "description": "Defines cutoff for lower integration boundary",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LDA_HOLE_T_C_LR.CUTOFF_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LDA_HOLE_T_C_LR"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LDA_HOLE_T_C_LR.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LDA_HOLE_T_C_LR"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LDA_HOLE_T_C_LR.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LDA_HOLE_T_C_LR"
-      ]
-    }, {
-      "description": "names of the functionals, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise list of available functionals depends on the version of libxc interfaced (currently 2.0.1).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LIBXC.FUNCTIONAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LIBXC"
-      ]
-    }, {
-      "description": "parameters of the functionals",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LIBXC.PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LIBXC"
-      ]
-    }, {
-      "description": "scaling factors of the functionals",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LIBXC.SCALE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LIBXC"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LIBXC.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LIBXC"
-      ]
-    }, {
-      "description": "scales the correlation part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LYP.SCALE_C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LYP"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LYP.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LYP"
-      ]
-    }, {
-      "description": "Defines the parameter of the adiabatic curve.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LYP_ADIABATIC.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LYP_ADIABATIC"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LYP_ADIABATIC.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LYP_ADIABATIC"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.OPTX.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.OPTX"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.OPTX.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.OPTX"
-      ]
-    }, {
-      "description": "scales the correlation part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.P86C.SCALE_C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.P86C"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.P86C.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.P86C"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PADE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PADE"
-      ]
-    }, {
-      "description": "switches between the different parametrizations of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PBE.PARAMETRIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PBE"
-      ]
-    }, {
-      "description": "scales the correlation part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PBE.SCALE_C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PBE"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PBE.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PBE"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PBE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PBE"
-      ]
-    }, {
-      "description": "Defines cutoff for lower integration boundary",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PBE_HOLE_T_C_LR.CUTOFF_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PBE_HOLE_T_C_LR"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PBE_HOLE_T_C_LR.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PBE_HOLE_T_C_LR"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PBE_HOLE_T_C_LR.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PBE_HOLE_T_C_LR"
-      ]
-    }, {
-      "description": "Which one of parametrizations should be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PW92.PARAMETRIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PW92"
-      ]
-    }, {
-      "description": "Scaling of the energy functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PW92.SCALE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PW92"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PW92.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PW92"
-      ]
-    }, {
-      "description": "Which one of parametrizations should be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PZ81.PARAMETRIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PZ81"
-      ]
-    }, {
-      "description": "scales the correlation part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PZ81.SCALE_C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PZ81"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PZ81.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PZ81"
-      ]
-    }, {
-      "description": "Shortcut for the most common functional combinations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.TF.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.TF"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.TFW.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.TFW"
-      ]
-    }, {
-      "description": "scales the correlation part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.TPSS.SCALE_C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.TPSS"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.TPSS.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.TPSS"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.TPSS.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.TPSS"
-      ]
-    }, {
-      "description": "Which version of the VWN functional should be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.VWN.FUNCTIONAL_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.VWN"
-      ]
-    }, {
-      "description": "scales the correlation part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.VWN.SCALE_C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.VWN"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.VWN.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.VWN"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.XALPHA.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.XALPHA"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.XALPHA.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.XALPHA"
-      ]
-    }, {
-      "description": "Value of the xa parameter (this does not change the exponent, just the mixing)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.XALPHA.XA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.XALPHA"
-      ]
-    }, {
-      "description": "Which one of the XGGA functionals should be used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.XGGA.FUNCTIONAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.XGGA"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.XGGA.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.XGGA"
-      ]
-    }, {
-      "description": "screening parameter",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.XWPBE.OMEGA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.XWPBE"
-      ]
-    }, {
-      "description": "scales the exchange part of the original hole PBE-functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.XWPBE.SCALE_X0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.XWPBE"
-      ]
-    }, {
-      "description": "scales the exchange part of the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.XWPBE.SCALE_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.XWPBE"
-      ]
-    }, {
-      "description": "activates the functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.XWPBE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.XWPBE"
-      ]
-    }, {
-      "description": "Uses a finer grid only to calculate the xc",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_GRID.USE_FINER_GRID",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_GRID"
-      ]
-    }, {
-      "description": "The method used to compute the derivatives",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_GRID.XC_DERIV",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_GRID"
-      ]
-    }, {
-      "description": "The density smoothing used for the xc calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_GRID.XC_SMOOTH_RHO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_GRID"
-      ]
-    }, {
-      "description": "How to determine the total energy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_POTENTIAL.ENERGY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_POTENTIAL"
-      ]
-    }, {
-      "description": "Value of the alpha parameter (default = 1.19).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_POTENTIAL.SAOP.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_POTENTIAL.SAOP"
-      ]
-    }, {
-      "description": "Value of the beta parameter (default = 0.01).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_POTENTIAL.SAOP.BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_POTENTIAL.SAOP"
-      ]
-    }, {
-      "description": "Value of the K_rho parameter (default = 0.42).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.DFT.XC.XC_POTENTIAL.SAOP.K_RHO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_POTENTIAL.SAOP"
-      ]
-    }, {
-      "description": "Selects the empirical interaction potential model",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.EIP.EIP_MODEL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.EIP"
-      ]
-    }, {
-      "description": "Number of atoms in each molecule (at the moment only uniform system cam be handled)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.EP.AT_PER_MOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.EP"
-      ]
-    }, {
-      "description": "Path to the input to be used for the component of the main system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.EP.COMP_INPUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.EP"
-      ]
-    }, {
-      "description": "If only e0 should be calculated",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.EP.E0_ONLY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.EP"
-      ]
-    }, {
-      "description": "Requested convergence of the linear solver (for psi1)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.EP.EPS_LIN_SOLV",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.EP"
-      ]
-    }, {
-      "description": "If rotations from a unique set of coefficients should be used or if single molecule optimizations generate it",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.EP.ROTATE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.EP"
-      ]
-    }, {
-      "description": "Starting coefficients for roatation based ep",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.EP.START_COEFFS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.EP"
-      ]
-    }, {
-      "description": "Specifies the atoms on which the external potential will act",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.EXTERNAL_POTENTIAL.ATOMS_LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.EXTERNAL_POTENTIAL"
-      ]
-    }, {
-      "description": "Parameter used for computing the derivative with the Ridders method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.EXTERNAL_POTENTIAL.DX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.EXTERNAL_POTENTIAL"
-      ]
-    }, {
-      "description": "Checks that the error in computing the derivative is not larger than the value set. In case prints a warning message.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.EXTERNAL_POTENTIAL.ERROR_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.EXTERNAL_POTENTIAL"
-      ]
-    }, {
-      "description": "Specifies the functional form in mathematical notation. Variables must be the atomic coordinates (X,Y,Z).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.EXTERNAL_POTENTIAL.FUNCTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.EXTERNAL_POTENTIAL"
-      ]
-    }, {
-      "description": "Defines the parameters of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.EXTERNAL_POTENTIAL.PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.EXTERNAL_POTENTIAL"
-      ]
-    }, {
-      "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.EXTERNAL_POTENTIAL.UNITS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.EXTERNAL_POTENTIAL"
-      ]
-    }, {
-      "description": "Defines the values of  parameter of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.EXTERNAL_POTENTIAL.VALUES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.EXTERNAL_POTENTIAL"
-      ]
-    }, {
-      "description": "Which method should be used to compute forces",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL"
-      ]
-    }, {
-      "description": "Coupling parameter H12 used in the coupling",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MIXED.COUPLING.COUPLING_PARAMETER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED.COUPLING"
-      ]
-    }, {
-      "description": "Parameter used for computing the derivative with the Ridders method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MIXED.GENERIC.DX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED.GENERIC"
-      ]
-    }, {
-      "description": "Checks that the error in computing the derivative is not larger than the value set. In case prints a warning message.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MIXED.GENERIC.ERROR_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED.GENERIC"
-      ]
-    }, {
-      "description": "Specifies the mixing functional form in mathematical notation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MIXED.GENERIC.MIXING_FUNCTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED.GENERIC"
-      ]
-    }, {
-      "description": "Defines the parameters of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MIXED.GENERIC.PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED.GENERIC"
-      ]
-    }, {
-      "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MIXED.GENERIC.UNITS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED.GENERIC"
-      ]
-    }, {
-      "description": "Defines the values of parameter of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MIXED.GENERIC.VALUES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED.GENERIC"
-      ]
-    }, {
-      "description": "Defines the variables of the functional form. To allow an efficient mapping the order of the energy variables will be considered identical to the order of the force_eval in the force_eval_order list.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MIXED.GENERIC.VARIABLES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED.GENERIC"
-      ]
-    }, {
-      "description": "gives the exact number of processors for each group. If not specified processors allocated will be equally distributed for the specified subforce_eval, trying to build a number of groups equal to the number of subforce_eval specified.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MIXED.GROUP_PARTITION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED"
-      ]
-    }, {
-      "description": "Specify the mixing parameter lambda in the formula:",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MIXED.LINEAR.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED.LINEAR"
-      ]
-    }, {
-      "description": "Specify the fragments definition of the force_eval through the fragments of the force_eval_mixed. This avoids the pedantic definition of the fragments for the force_eval, assuming the order of the fragments for the specified force_eval is the same as the sequence  of integers provided. Easier to USE should be preferred to the specification of the single fragments.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MIXED.MAPPING.FORCE_EVAL.DEFINE_FRAGMENTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED.MAPPING.FORCE_EVAL"
-      ]
-    }, {
-      "description": "Starting and ending atomic index defining one fragment must be provided",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MIXED.MAPPING.FORCE_EVAL.FRAGMENT.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED.MAPPING.FORCE_EVAL.FRAGMENT"
-      ]
-    }, {
-      "description": "Provides the index of the fragment of the MIXED force_eval mapped on the locally defined fragment.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MIXED.MAPPING.FORCE_EVAL.FRAGMENT.MAP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED.MAPPING.FORCE_EVAL.FRAGMENT"
-      ]
-    }, {
-      "description": "Defines the index of the fragment defined",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MIXED.MAPPING.FORCE_EVAL.FRAGMENT.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED.MAPPING.FORCE_EVAL.FRAGMENT"
-      ]
-    }, {
-      "description": "Defines the index of the force_eval for which fragments and mappings are provided",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MIXED.MAPPING.FORCE_EVAL.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED.MAPPING.FORCE_EVAL"
-      ]
-    }, {
-      "description": "Starting and ending atomic index defining one fragment must be provided",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MIXED.MAPPING.FORCE_EVAL_MIXED.FRAGMENT.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED.MAPPING.FORCE_EVAL_MIXED.FRAGMENT"
-      ]
-    }, {
-      "description": "Defines the index of the fragment defined",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MIXED.MAPPING.FORCE_EVAL_MIXED.FRAGMENT.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED.MAPPING.FORCE_EVAL_MIXED.FRAGMENT"
-      ]
-    }, {
-      "description": "The type of mixing to be employed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MIXED.MIXING_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED"
-      ]
-    }, {
-      "description": "Gives the wanted number of groups. If not specified the number of groups is set to the number of subforce_eval defined.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MIXED.NGROUPS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED"
-      ]
-    }, {
-      "description": "Strength of the restraint (k) in k*(E1-E2-t)**2",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MIXED.RESTRAINT.RESTRAINT_STRENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED.RESTRAINT"
-      ]
-    }, {
-      "description": "Target value of the restraint (t)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MIXED.RESTRAINT.RESTRAINT_TARGET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED.RESTRAINT"
-      ]
-    }, {
-      "description": "Defines the atomic kinds involved in the bend.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.BEND.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BEND"
-      ]
-    }, {
-      "description": "Defines the the cubic force constant of the bend",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.BEND.CB",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BEND"
-      ]
-    }, {
-      "description": "Mixed bend stretch parameter",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.BEND.KBS12",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BEND"
-      ]
-    }, {
-      "description": "Mixed bend stretch parameter",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.BEND.KBS32",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BEND"
-      ]
-    }, {
-      "description": "Define the kind of bend potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.BEND.KIND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BEND"
-      ]
-    }, {
-      "description": "Mixed bend stretch parameter",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.BEND.KSS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BEND"
-      ]
-    }, {
-      "description": "Defines the force constant of the potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.BEND.K",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BEND"
-      ]
-    }, {
-      "description": "Mixed bend stretch parameter",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.BEND.R012",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BEND"
-      ]
-    }, {
-      "description": "Mixed bend stretch parameter",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.BEND.R032",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BEND"
-      ]
-    }, {
-      "description": "Defines the equilibrium angle.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.BEND.THETA0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BEND"
-      ]
-    }, {
-      "description": "Defines the cubic stretch term.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.BEND.UB.CS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BEND.UB"
-      ]
-    }, {
-      "description": "Define the kind of Urey-Bradleypotential.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.BEND.UB.KIND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BEND.UB"
-      ]
-    }, {
-      "description": "Defines the force constant of the potential. For MORSE potentials 2 numbers are expected. For QUARTIC potentials 3 numbers are expected.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.BEND.UB.K",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BEND.UB"
-      ]
-    }, {
-      "description": "Defines the equilibrium distance.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.BEND.UB.R0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BEND.UB"
-      ]
-    }, {
-      "description": "Defines the atomic kinds involved in the bond.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.BOND.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BOND"
-      ]
-    }, {
-      "description": "Defines the cubic stretch term.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.BOND.CS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BOND"
-      ]
-    }, {
-      "description": "Define the kind of Bondpotential.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.BOND.KIND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BOND"
-      ]
-    }, {
-      "description": "Defines the force constant of the potential. For MORSE potentials 2 numbers are expected. For QUARTIC potentials 3 numbers are expected.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.BOND.K",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BOND"
-      ]
-    }, {
-      "description": "Defines the equilibrium distance.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.BOND.R0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BOND"
-      ]
-    }, {
-      "description": "Defines the atomic kind of the charge.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.CHARGE.ATOM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.CHARGE"
-      ]
-    }, {
-      "description": "Defines the charge of the MM atom in electron charge unit.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.CHARGE.CHARGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.CHARGE"
-      ]
-    }, {
-      "description": "Value of the charge for the individual atom. Order MUST reflect the one specified for the geometry.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.CHARGES.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.CHARGES"
-      ]
-    }, {
-      "description": "Defines the isotropic polarizability of the MM atom.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.DIPOLE.APOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.DIPOLE"
-      ]
-    }, {
-      "description": "Defines the atomic kind of the scf dipole.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.DIPOLE.ATOM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.DIPOLE"
-      ]
-    }, {
-      "description": "Defines the atomic kind for this damping function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.DIPOLE.DAMPING.ATOM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.DIPOLE.DAMPING"
-      ]
-    }, {
-      "description": "Defines the BIJ parameter for this damping.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.DIPOLE.DAMPING.BIJ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.DIPOLE.DAMPING"
-      ]
-    }, {
-      "description": "Defines the CIJ parameter for this damping.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.DIPOLE.DAMPING.CIJ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.DIPOLE.DAMPING"
-      ]
-    }, {
-      "description": "Defines the order for this damping.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.DIPOLE.DAMPING.ORDER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.DIPOLE.DAMPING"
-      ]
-    }, {
-      "description": "Defines the damping type.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.DIPOLE.DAMPING.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.DIPOLE.DAMPING"
-      ]
-    }, {
-      "description": "Controls the computation of all the real-sapce (short-range) nonbonded interactions. This also includes the real-space corrections for excluded or scaled 1-2, 1-3 and 1-4 interactions. When set to F, the neighborlists are not created and all interactions that depend on them are not computed.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.DO_NONBONDED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD"
-      ]
-    }, {
-      "description": "Scaling factor for the electrostatics 1-4",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.EI_SCALE14",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD"
-      ]
-    }, {
-      "description": "Do not abort when critical force-field parameters are missing. CP2K will run as if the terms containing the missing parameters are zero.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.IGNORE_MISSING_CRITICAL_PARAMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD"
-      ]
-    }, {
-      "description": "Defines the atomic kinds involved in the improper tors.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.IMPROPER.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.IMPROPER"
-      ]
-    }, {
-      "description": "Define the kind of improper torsion potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.IMPROPER.KIND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.IMPROPER"
-      ]
-    }, {
-      "description": "Defines the force constant of the potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.IMPROPER.K",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.IMPROPER"
-      ]
-    }, {
-      "description": "Defines the phase of the potential.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.IMPROPER.PHI0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.IMPROPER"
-      ]
-    }, {
-      "description": "Enables the possibility to define NONBONDED and NONBONDED14 as a sum of different kinds of potential. Useful for piecewise defined potentials.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.MULTIPLE_POTENTIAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the BMHFT nonbond potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFT"
-      ]
-    }, {
-      "description": "Defines the A parameter of the Fumi-Tosi Potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFT.A",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFT"
-      ]
-    }, {
-      "description": "Defines the B parameter of the Fumi-Tosi Potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFT.B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFT"
-      ]
-    }, {
-      "description": "Defines the C parameter of the Fumi-Tosi Potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFT.C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFT"
-      ]
-    }, {
-      "description": "Defines the D parameter of the Fumi-Tosi Potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFT.D",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFT"
-      ]
-    }, {
-      "description": "Defines the kinds for which internally is defined the BMHFT nonbond potential at the moment only Na and Cl.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFT.MAP_ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFT"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of the BMHFT potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFT.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFT"
-      ]
-    }, {
-      "description": "Defines the upper bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFT.RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFT"
-      ]
-    }, {
-      "description": "Defines the lower bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFT.RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFT"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the BMHFTD nonbond potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD"
-      ]
-    }, {
-      "description": "Defines the A parameter of the dispersion-damped Fumi-Tosi Potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD.A",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD"
-      ]
-    }, {
-      "description": "Defines the BD parameter of the dispersion-damped Fumi-Tosi Potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD.BD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD"
-      ]
-    }, {
-      "description": "Defines the B parameter of the dispersion-damped Fumi-Tosi Potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD.B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD"
-      ]
-    }, {
-      "description": "Defines the C parameter of the dispersion-damped Fumi-Tosi Potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD.C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD"
-      ]
-    }, {
-      "description": "Defines the D parameter of the dispersion-damped Fumi-Tosi Potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD.D",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD"
-      ]
-    }, {
-      "description": "Defines the kinds for which internally is defined the BMHFTD nonbond potential at the moment no species included.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD.MAP_ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD"
-      ]
-    }, {
-      "description": "Defines the order for this damping.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD.ORDER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of the BMHFTD potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD"
-      ]
-    }, {
-      "description": "Defines the upper bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD.RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD"
-      ]
-    }, {
-      "description": "Defines the lower bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD.RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the nonbond potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES"
-      ]
-    }, {
-      "description": "Defines the A parameter of the Buckingham potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES.A",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES"
-      ]
-    }, {
-      "description": "Defines the B parameter of the Buckingham potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES.B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES"
-      ]
-    }, {
-      "description": "Defines the C parameter of the Buckingham  potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES.C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES"
-      ]
-    }, {
-      "description": "Coefficients of the polynomial used in the second rangeThis keyword can be repeated several times.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES.POLY1",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES"
-      ]
-    }, {
-      "description": "Coefficients of the polynomial used in the third rangeThis keyword can be repeated several times.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES.POLY2",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES"
-      ]
-    }, {
-      "description": "Defines the upper bound of the first range",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES.R1",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES"
-      ]
-    }, {
-      "description": "Defines the upper bound of the second range",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES.R2",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES"
-      ]
-    }, {
-      "description": "Defines the upper bound of the third range",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES.R3",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of the Buckingham potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES"
-      ]
-    }, {
-      "description": "Defines the upper bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES.RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES"
-      ]
-    }, {
-      "description": "Defines the lower bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES.RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES"
-      ]
-    }, {
-      "description": "Defines the A1 parameter of Buckingham+Morse potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE.A1",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE"
-      ]
-    }, {
-      "description": "Defines the A2 parameter of Buckingham+Morse potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE.A2",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the nonbond potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE"
-      ]
-    }, {
-      "description": "Defines the B1 parameter of Buckingham+Morse potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE.B1",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE"
-      ]
-    }, {
-      "description": "Defines the B2 parameter of Buckingham+Morse potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE.B2",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE"
-      ]
-    }, {
-      "description": "Defines the width for the Morse part",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE.BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE"
-      ]
-    }, {
-      "description": "Defines the C parameter of Buckingham+Morse  potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE.C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE"
-      ]
-    }, {
-      "description": "Defines the amplitude for the Morse part",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE.D",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE"
-      ]
-    }, {
-      "description": "Defines the f0 parameter of Buckingham+Morse potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE.F0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE"
-      ]
-    }, {
-      "description": "Defines the equilibrium distance for the Morse part",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE.R0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of the Buckingham potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE"
-      ]
-    }, {
-      "description": "Defines the upper bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE.RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE"
-      ]
-    }, {
-      "description": "Defines the lower bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE.RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the nonbond potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.EAM.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.EAM"
-      ]
-    }, {
-      "description": "Specifies the filename that contains the tabulated EAM potential. File structure: the first line of the potential file contains a title. The second line contains: atomic number, mass and lattice constant. These information are parsed but not used in CP2K. The third line contains: dr: increment of r for the tabulated values of density and phi (assuming r starts in 0) [angstrom]; drho: increment of density for the tabulated values of the embedding function (assuming rho starts in 0) [au_c]; cutoff: cutoff of the EAM potential; npoints: number of points in tabulated. Follow in order npoints lines for rho [au_c] and its derivative [au_c*angstrom^-1]; npoints lines for PHI [ev] and its derivative [ev*angstrom^-1] and npoint lines for the embedded function [ev] and its derivative [ev*au_c^-1].",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.EAM.PARM_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.EAM"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the generic potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GENPOT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GENPOT"
-      ]
-    }, {
-      "description": "Specifies the functional form in mathematical notation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GENPOT.FUNCTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GENPOT"
-      ]
-    }, {
-      "description": "Defines the parameters of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GENPOT.PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GENPOT"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of the generic potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GENPOT.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GENPOT"
-      ]
-    }, {
-      "description": "Defines the upper bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GENPOT.RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GENPOT"
-      ]
-    }, {
-      "description": "Defines the lower bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GENPOT.RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GENPOT"
-      ]
-    }, {
-      "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GENPOT.UNITS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GENPOT"
-      ]
-    }, {
-      "description": "Defines the values of parameter of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GENPOT.VALUES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GENPOT"
-      ]
-    }, {
-      "description": "Defines the variable of the functional form.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GENPOT.VARIABLES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GENPOT"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the nonbond potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GOODWIN.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the DC parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GOODWIN.DC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the D parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GOODWIN.D",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the MC parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GOODWIN.MC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the M parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GOODWIN.M",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GOODWIN.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the upper bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GOODWIN.RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the lower bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GOODWIN.RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the VR0 parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GOODWIN.VR0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the IPBV nonbond potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.IPBV.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.IPBV"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of the IPBV potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.IPBV.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.IPBV"
-      ]
-    }, {
-      "description": "Defines the upper bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.IPBV.RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.IPBV"
-      ]
-    }, {
-      "description": "Defines the lower bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.IPBV.RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.IPBV"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the nonbond potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.LENNARD-JONES.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the EPSILON parameter of the LJ potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.LENNARD-JONES.EPSILON",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of the LJ potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.LENNARD-JONES.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the upper bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.LENNARD-JONES.RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the lower bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.LENNARD-JONES.RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the SIGMA parameter of the LJ potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.LENNARD-JONES.SIGMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the atomic kinds involved in the QUIP potential. For more than 2 elements, &QUIP section must be repeated until each element has been mentioned at least once. Set IGNORE_MISSING_CRITICAL_PARAMS to T in enclosing &FORCEFIELD section to avoid having to list every pair of elements separately.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.QUIP.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.QUIP"
-      ]
-    }, {
-      "description": "Specifies the potential calculation arguments for the QUIP potential.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.QUIP.CALC_ARGS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.QUIP"
-      ]
-    }, {
-      "description": "Specifies the potential initialization arguments for the QUIP potential. If blank (default) first potential defined in QUIP parameter file will be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.QUIP.INIT_ARGS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.QUIP"
-      ]
-    }, {
-      "description": "Specifies the filename that contains the QUIP potential.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.QUIP.PARM_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.QUIP"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the nonbond potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.SIEPMANN.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.SIEPMANN"
-      ]
-    }, {
-      "description": "Defines the beta parameter of Siepmann potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.SIEPMANN.BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.SIEPMANN"
-      ]
-    }, {
-      "description": "Defines the B parameter of Siepmann potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.SIEPMANN.B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.SIEPMANN"
-      ]
-    }, {
-      "description": "Defines the D parameter of Siepmann potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.SIEPMANN.D",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.SIEPMANN"
-      ]
-    }, {
-      "description": "Defines the E parameter of Siepmann potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.SIEPMANN.E",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.SIEPMANN"
-      ]
-    }, {
-      "description": "Defines the F parameter of Siepmann potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.SIEPMANN.F",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.SIEPMANN"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of Siepmann potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.SIEPMANN.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.SIEPMANN"
-      ]
-    }, {
-      "description": "Defines the alpha parameter of Tersoff potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the nonbond potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF"
-      ]
-    }, {
-      "description": "Defines the A parameter of Tersoff potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF.A",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF"
-      ]
-    }, {
-      "description": "Defines the beta parameter of Tersoff potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF.BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF"
-      ]
-    }, {
-      "description": "Defines the D parameter of Tersoff potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF.BIGD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF"
-      ]
-    }, {
-      "description": "Defines the bigR parameter of Tersoff potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF.BIGR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF"
-      ]
-    }, {
-      "description": "Defines the B parameter of Tersoff potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF.B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF"
-      ]
-    }, {
-      "description": "Defines the c parameter of Tersoff potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF.C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF"
-      ]
-    }, {
-      "description": "Defines the d parameter of Tersoff potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF.D",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF"
-      ]
-    }, {
-      "description": "Defines the h parameter of Tersoff potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF.H",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF"
-      ]
-    }, {
-      "description": "Defines the lambda1 parameter of Tersoff potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF.LAMBDA1",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF"
-      ]
-    }, {
-      "description": "Defines the lambda2 parameter of Tersoff potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF.LAMBDA2",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF"
-      ]
-    }, {
-      "description": "Defines the lambda3 parameter of Tersoff potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF.LAMBDA3",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF"
-      ]
-    }, {
-      "description": "Defines the n parameter of Tersoff potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF.N",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of the tersoff potential.  This parameter is in principle already defined by the values of  bigD and bigR. But it is necessary to define it when using the tersoff  in conjuction with other potentials (for the same atomic pair) in order to have the same consistent definition of RCUT for all potentials.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the nonbond potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.WILLIAMS.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the A parameter of the Williams potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.WILLIAMS.A",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the B parameter of the Williams potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.WILLIAMS.B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the C parameter of the Williams potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.WILLIAMS.C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of the Williams potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.WILLIAMS.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the upper bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.WILLIAMS.RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the lower bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.WILLIAMS.RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the generic potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GENPOT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GENPOT"
-      ]
-    }, {
-      "description": "Specifies the functional form in mathematical notation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GENPOT.FUNCTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GENPOT"
-      ]
-    }, {
-      "description": "Defines the parameters of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GENPOT.PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GENPOT"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of the generic potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GENPOT.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GENPOT"
-      ]
-    }, {
-      "description": "Defines the upper bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GENPOT.RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GENPOT"
-      ]
-    }, {
-      "description": "Defines the lower bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GENPOT.RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GENPOT"
-      ]
-    }, {
-      "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GENPOT.UNITS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GENPOT"
-      ]
-    }, {
-      "description": "Defines the values of parameter of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GENPOT.VALUES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GENPOT"
-      ]
-    }, {
-      "description": "Defines the variable of the functional form.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GENPOT.VARIABLES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GENPOT"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the nonbond potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GOODWIN.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the DC parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GOODWIN.DC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the D parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GOODWIN.D",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the MC parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GOODWIN.MC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the M parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GOODWIN.M",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GOODWIN.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the upper bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GOODWIN.RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the lower bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GOODWIN.RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the VR0 parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GOODWIN.VR0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the nonbond potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.LENNARD-JONES.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the EPSILON parameter of the LJ potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.LENNARD-JONES.EPSILON",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of the LJ potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.LENNARD-JONES.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the upper bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.LENNARD-JONES.RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the lower bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.LENNARD-JONES.RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the SIGMA parameter of the LJ potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.LENNARD-JONES.SIGMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the nonbond potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.WILLIAMS.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the A parameter of the Williams potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.WILLIAMS.A",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the B parameter of the Williams potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.WILLIAMS.B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the C parameter of the Williams potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.WILLIAMS.C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of the Williams potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.WILLIAMS.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the upper bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.WILLIAMS.RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the lower bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.WILLIAMS.RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the atomic kinds involved in the opbend.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.OPBEND.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.OPBEND"
-      ]
-    }, {
-      "description": "Define the kind of out of plane bend potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.OPBEND.KIND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.OPBEND"
-      ]
-    }, {
-      "description": "Defines the force constant of the potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.OPBEND.K",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.OPBEND"
-      ]
-    }, {
-      "description": "Defines the phase of the potential.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.OPBEND.PHI0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.OPBEND"
-      ]
-    }, {
-      "description": "Specifies the filename that contains the parameters of the FF.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.PARM_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD"
-      ]
-    }, {
-      "description": "Define the kind of torsion potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.PARMTYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD"
-      ]
-    }, {
-      "description": "Defines the atomic kind of the scf quadrupole.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.QUADRUPOLE.ATOM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.QUADRUPOLE"
-      ]
-    }, {
-      "description": "Defines the isotropic polarizability of the MM atom.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.QUADRUPOLE.CPOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.QUADRUPOLE"
-      ]
-    }, {
-      "description": "Partial charge assigned to the core (electron charge units)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.SHELL.CORE_CHARGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.SHELL"
-      ]
-    }, {
-      "description": "Force constant k2 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 binding a core-shell pair when a core-shell potential is employed.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.SHELL.K2_SPRING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.SHELL"
-      ]
-    }, {
-      "description": "Force constant k4 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 binding a core-shell pair when a core-shell potential is employed. By default a harmonic spring potential is used, i.e. k4 is zero.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.SHELL.K4_SPRING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.SHELL"
-      ]
-    }, {
-      "description": "Fraction of the mass of the atom to be assigned to the shell",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.SHELL.MASS_FRACTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.SHELL"
-      ]
-    }, {
-      "description": "Assign a maximum elongation of the spring, if negative no limit is imposed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.SHELL.MAX_DISTANCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.SHELL"
-      ]
-    }, {
-      "description": "The kind for which the shell potential parameters are given",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.SHELL.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.SHELL"
-      ]
-    }, {
-      "description": "Partial charge assigned to the shell (electron charge units)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.SHELL.SHELL_CHARGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.SHELL"
-      ]
-    }, {
-      "description": "Define a screening function to exclude some neighbors  of the shell when electrostatic interaction are considered, if negative no screening is operated",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.SHELL.SHELL_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.SHELL"
-      ]
-    }, {
-      "description": "Add a constant energy shift to the real-space non-bonding interactions (both Van der Waals and electrostatic) such that the energy at the cutoff radius is zero. This makes the non-bonding interactions continuous at the cutoff.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.SHIFT_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD"
-      ]
-    }, {
-      "description": "Specify the maximum value of energy used to check the accuracy requested through EPS_SPLINE. Energy values larger than EMAX_ACCURACY generally do not  satisfy the requested accuracy",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.SPLINE.EMAX_ACCURACY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.SPLINE"
-      ]
-    }, {
-      "description": "Specify the maximum value of the potential up to which splines will be constructed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.SPLINE.EMAX_SPLINE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.SPLINE"
-      ]
-    }, {
-      "description": "Specify the threshold for the choice of the number of points used in the splines (comparing the splined value with the  analytically evaluated one)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.SPLINE.EPS_SPLINE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.SPLINE"
-      ]
-    }, {
-      "description": "Override the default search for an accurate spline by specifying a fixed number of spline points.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.SPLINE.NPOINTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.SPLINE"
-      ]
-    }, {
-      "description": "Specify the minimum value of the distance interval  that brackets the value of emax_spline.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.SPLINE.R0_NB",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.SPLINE"
-      ]
-    }, {
-      "description": "Cutoff radius for nonbonded interactions. This value overrides  the value specified in the potential definition and is global for all potentials.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.SPLINE.RCUT_NB",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.SPLINE"
-      ]
-    }, {
-      "description": "For few potentials (Lennard-Jones) one global optimal spline is generated instead of different optimal splines for each kind of potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.SPLINE.UNIQUE_SPLINE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.SPLINE"
-      ]
-    }, {
-      "description": "Defines the atomic kinds involved in the tors.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.TORSION.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.TORSION"
-      ]
-    }, {
-      "description": "Define the kind of torsion potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.TORSION.KIND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.TORSION"
-      ]
-    }, {
-      "description": "Defines the force constant of the potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.TORSION.K",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.TORSION"
-      ]
-    }, {
-      "description": "Defines the multiplicity of the potential.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.TORSION.M",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.TORSION"
-      ]
-    }, {
-      "description": "Defines the phase of the potential.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.TORSION.PHI0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.TORSION"
-      ]
-    }, {
-      "description": "Scaling factor for the VDW 1-4",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.VDW_SCALE14",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD"
-      ]
-    }, {
-      "description": "A short range repulsive potential is added, to simulate collisions and scattering.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.FORCEFIELD.ZBL_SCATTERING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD"
-      ]
-    }, {
-      "description": "This keyword enables the check that two atoms are never below the minimum value used to construct the splines during the construction of the neighbouring list. Disabling this keyword avoids CP2K to abort in case two atoms are below the minimum  value of the radius used to generate the splines.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.NEIGHBOR_LISTS.GEO_CHECK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.NEIGHBOR_LISTS"
-      ]
-    }, {
-      "description": "This keyword enables the building of the neighbouring list from scratch.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.NEIGHBOR_LISTS.NEIGHBOR_LISTS_FROM_SCRATCH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.NEIGHBOR_LISTS"
-      ]
-    }, {
-      "description": "Defines the Verlet Skin for the generation of the neighbor lists",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.NEIGHBOR_LISTS.VERLET_SKIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.NEIGHBOR_LISTS"
-      ]
-    }, {
-      "description": "alpha parameter associated with Ewald (EWALD|PME|SPME). Recommended for small systems is is alpha = 3.5 / r_cut. Tuning alpha, r_cut and gmax is needed to obtain O(N**1.5) scaling for ewald.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.POISSON.EWALD.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD"
-      ]
-    }, {
-      "description": "tolerance of gaussians for fft interpolation (PME only)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.POISSON.EWALD.EPSILON",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD"
-      ]
-    }, {
-      "description": "Expected accuracy in the Ewald sum. This number affects only the calculation of the cutoff for the real-space term of the ewald summation (EWALD|PME|SPME) as well as the construction of the neighbor lists (if the cutoff for non-bonded terms is smaller than the value employed to compute the EWALD real-space term). This keyword has no effect on the reciprocal space term (which can be tuned independently).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.POISSON.EWALD.EWALD_ACCURACY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD"
-      ]
-    }, {
-      "description": "The type of ewald you want to perform.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.POISSON.EWALD.EWALD_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD"
-      ]
-    }, {
-      "description": "number of grid points (SPME and EWALD). If a single number is specified,the same number of points is used for all three directions on the grid.If three numbers are given, each direction can have a different number of points.The number of points needs to be FFTable (which depends on the library used) and odd for EWALD.The optimal number depends e.g. on alpha and the size of the cell. 1 point per Angstrom is common.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.POISSON.EWALD.GMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD"
-      ]
-    }, {
-      "description": "Specify the rmsd threshold for the derivatives of the energy towards the Cartesian dipoles components",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.POISSON.EWALD.MULTIPOLES.EPS_POL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD.MULTIPOLES"
-      ]
-    }, {
-      "description": "Specify the maximum number of iterations for induced dipoles",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.POISSON.EWALD.MULTIPOLES.MAX_IPOL_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD.MULTIPOLES"
-      ]
-    }, {
-      "description": "Specify the maximum level of multipoles expansion used  for the electrostatics.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.POISSON.EWALD.MULTIPOLES.MAX_MULTIPOLE_EXPANSION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD.MULTIPOLES"
-      ]
-    }, {
-      "description": "Specify the method to obtain self consistent induced multipole moments.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.POISSON.EWALD.MULTIPOLES.POL_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD.MULTIPOLES"
-      ]
-    }, {
-      "description": "Controls the activation of the Multipoles",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.POISSON.EWALD.MULTIPOLES.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD.MULTIPOLES"
-      ]
-    }, {
-      "description": "number of grid points on small mesh (PME only), should be odd.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.POISSON.EWALD.NS_MAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD"
-      ]
-    }, {
-      "description": "order of the beta-Euler spline (SPME only)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.POISSON.EWALD.O_SPLINE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD"
-      ]
-    }, {
-      "description": "Explicitly provide the real-space cutoff of the ewald summation (EWALD|PME|SPME). If present, overwrites the estimate of EWALD_ACCURACY and may affect the construction of the neighbor lists for non-bonded terms (in FIST), if the value specified is larger than the cutoff for non-bonded interactions.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.POISSON.EWALD.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD"
-      ]
-    }, {
-      "description": "Specifies the number of slices in the x, y and z directions.-1 specifies that any number of slices is OK.If a given distribution can not be satisfied, a replicated grid will result.Also see LOCK_DISTRIBUTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.POISSON.EWALD.RS_GRID.DISTRIBUTION_LAYOUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD.RS_GRID"
-      ]
-    }, {
-      "description": "Parallelization strategy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.POISSON.EWALD.RS_GRID.DISTRIBUTION_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD.RS_GRID"
-      ]
-    }, {
-      "description": "Can be used to reduce the halo of the distributed grid (experimental features).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.POISSON.EWALD.RS_GRID.HALO_REDUCTION_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD.RS_GRID"
-      ]
-    }, {
-      "description": "Expert use only, only basic QS deals correctly with a non-default value.If the distribution is locked, a grid will have the same distribution asthe next finer multigrid (provided it is distributed).If unlocked, all grids can be distributed freely.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.POISSON.EWALD.RS_GRID.LOCK_DISTRIBUTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD.RS_GRID"
-      ]
-    }, {
-      "description": "If the multigrid-level of a grid is larger than the parameter, it will not be distributed in the automatic scheme.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.POISSON.EWALD.RS_GRID.MAX_DISTRIBUTED_LEVEL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD.RS_GRID"
-      ]
-    }, {
-      "description": "A grid will only be distributed if the memory usage for that grid (including halo) is smaller than a replicated grid by this parameter.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.POISSON.EWALD.RS_GRID.MEMORY_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD.RS_GRID"
-      ]
-    }, {
-      "description": "Convergence parameter ALPHA*RMIN. Default value 7.0",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.POISSON.MT.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.MT"
-      ]
-    }, {
-      "description": "Specify the multiplicative factor for the CUTOFF keyword in MULTI_GRID  section. The result gives the cutoff at which the 1/r non-periodic FFT3D is evaluated.Default is 2.0",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.MM.POISSON.MT.REL_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.MT"
-      ]
-    }, {
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-    }, {
-      "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
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-      "description": "Iteration level for the Cell optimization steps.",
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-      "description": "Iteration level for the Energy Perturbation (EP) linear solver",
-      "dtypeStr": "C",
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-        "x_cp2k_section_input_FORCE_EVAL.PRINT.TOTAL_NUMBERS.EACH"
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-      "description": "Iteration level for the Geometry optimization steps.",
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-      "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
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-      "name": "x_cp2k_input_FORCE_EVAL.PRINT.TOTAL_NUMBERS.EACH.JUST_ENERGY",
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-        "x_cp2k_section_input_FORCE_EVAL.PRINT.TOTAL_NUMBERS.EACH"
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-      "description": "Iteration level for the MD steps.",
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-      "dtypeStr": "C",
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-        "x_cp2k_section_input_FORCE_EVAL.PRINT.TOTAL_NUMBERS.EACH"
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-      "description": "Iteration level for the evaluation of the Replica Environment",
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-      "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
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-      "description": "Iteration level for the Shell-Core distances optimization steps",
-      "dtypeStr": "C",
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-      "description": "Iteration level for the solution of the coefficients of the splines",
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-        "x_cp2k_section_input_FORCE_EVAL.PRINT.TOTAL_NUMBERS.EACH"
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-      "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
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-      "name": "x_cp2k_input_FORCE_EVAL.PRINT.TOTAL_NUMBERS.EACH.XAS_SCF",
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-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PRINT.TOTAL_NUMBERS.LOG_PRINT_KEY",
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-      "dtypeStr": "C",
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-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PRINT.TOTAL_NUMBERS"
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-      "description": "Calculate atomic energies",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ATOMIC.ENERGY",
-      "shape": [],
-      "superNames": [
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-      "description": "Calculate atomic pressure tensors",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ATOMIC.PRESSURE",
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-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.BECKE_RESTRAINT_A.ATOMS",
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-      "description": "Defines the the coefficient of the atom in the atom list (default is one), currently DDAPC only",
-      "dtypeStr": "C",
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-      "description": "Specifies the functional form of the term added",
-      "dtypeStr": "C",
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-      "description": "Specifies the functional form of the term added",
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-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.BECKE_RESTRAINT_B.PROGRAM_RUN_INFO.LOG_PRINT_KEY",
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-      "description": "Defines the the coefficient of the atom in the atom list (default is one), currently DDAPC only",
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-      "dtypeStr": "C",
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-      "dtypeStr": "C",
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-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
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-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
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-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_A.PROGRAM_RUN_INFO.LOG_PRINT_KEY",
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-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_A.PROGRAM_RUN_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
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-      "description": "force constant of the restraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_A.STRENGTH",
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-      "description": "target value of the restraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_A.TARGET",
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-    }, {
-      "description": "Specifies the type of density used for the fitting",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_A.TYPE_OF_DENSITY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_A"
-      ]
-    }, {
-      "description": "Specifies the list of atoms that is summed in the restraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B"
-      ]
-    }, {
-      "description": "Defines the the coefficient of the atom in the atom list (default is one), currently DDAPC only",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B.COEFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B"
-      ]
-    }, {
-      "description": "Specifies the functional form of the term added",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B.FUNCTIONAL_FORM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B.PROGRAM_RUN_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B.PROGRAM_RUN_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B.PROGRAM_RUN_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B.PROGRAM_RUN_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B.PROGRAM_RUN_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "force constant of the restraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B.STRENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B"
-      ]
-    }, {
-      "description": "target value of the restraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B.TARGET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B"
-      ]
-    }, {
-      "description": "Specifies the type of density used for the fitting",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B.TYPE_OF_DENSITY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.PROGRAM_RUN_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.PROGRAM_RUN_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.PROGRAM_RUN_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.PROGRAM_RUN_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.PROGRAM_RUN_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Specifies the type of constraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.TYPE_OF_CONSTRAINT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.FIT_CHARGE.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.FIT_CHARGE"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.FIT_CHARGE.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.FIT_CHARGE"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.FIT_CHARGE.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.FIT_CHARGE"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.FIT_CHARGE.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.FIT_CHARGE"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.FIT_CHARGE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.FIT_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the type of density used for the fitting",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.FIT_CHARGE.TYPE_OF_DENSITY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.FIT_CHARGE"
-      ]
-    }, {
-      "description": "Calculate the succeptibility correction to the shift with PBC",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.CHI_PBC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT"
-      ]
-    }, {
-      "description": "The common center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.COMMON_CENTER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT"
-      ]
-    }, {
-      "description": "Build the gauge=atom using only the atoms within this radius.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.GAUGE_ATOM_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT"
-      ]
-    }, {
-      "description": "The gauge used to compute the induced current within GAPW.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.GAUGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT"
-      ]
-    }, {
-      "description": "the approximate inverse to use to get the starting point for the linear solver of the spline3 methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR.AINT_PRECOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR.CONV_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR.CONV_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR.CONV_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR.CONV_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR.CONV_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "accuracy on the residual for spline3 the interpolators",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR.EPS_R",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR"
-      ]
-    }, {
-      "description": "accuracy on the solution for spline3 the interpolators",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR.EPS_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR"
-      ]
-    }, {
-      "description": "the interpolator to use",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR.KIND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR"
-      ]
-    }, {
-      "description": "the maximum number of iterations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR"
-      ]
-    }, {
-      "description": "The preconditioner used for the linear solver of the spline3 methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR.PRECOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR"
-      ]
-    }, {
-      "description": "if a non unrolled calculation is to be performed in parallel",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR.SAFE_COMPUTATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR"
-      ]
-    }, {
-      "description": "How many boxes along each directions",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.NBOX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT"
-      ]
-    }, {
-      "description": "The orbital center.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.ORBITAL_CENTER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT"
-      ]
-    }, {
-      "description": "Restart the induced current density calculation from a previous run (not working yet).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.RESTART_CURRENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT"
-      ]
-    }, {
-      "description": "controls the activation of the induced current calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT"
-      ]
-    }, {
-      "description": "Select all the states included in the given radius arround each atoms in SELECTED_STATES_ON_ATOM_LIST.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.SELECTED_STATES_ATOM_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT"
-      ]
-    }, {
-      "description": "Indexes of the atoms for selecting the states to be used for the response calculations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.SELECTED_STATES_ON_ATOM_LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT"
-      ]
-    }, {
-      "description": "Use the old way to compute the gauge.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.USE_OLD_GAUGE_ATOM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT"
-      ]
-    }, {
-      "description": "Energy gap estimate [a.u.] for preconditioning",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.ENERGY_GAP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES"
-      ]
-    }, {
-      "description": "the approximate inverse to use to get the starting point for the linear solver of the spline3 methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR.AINT_PRECOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR.CONV_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR.CONV_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR.CONV_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR.CONV_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR.CONV_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "accuracy on the residual for spline3 the interpolators",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR.EPS_R",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "accuracy on the solution for spline3 the interpolators",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR.EPS_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "the interpolator to use",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR.KIND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "the maximum number of iterations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "The preconditioner used for the linear solver of the spline3 methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR.PRECOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "if a non unrolled calculation is to be performed in parallel",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR.SAFE_COMPUTATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "Restart the EPR calculation from a previous run (NOT WORKING)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.RESTART_EPR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.EPR"
-      ]
-    }, {
-      "description": "controls the activation of the epr calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.EPR"
-      ]
-    }, {
-      "description": "target accuracy for the convergence of the conjugate gradient.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.EPS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES"
-      ]
-    }, {
-      "description": "scale angles",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE.CRAZY_SCALE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE"
-      ]
-    }, {
-      "description": "Use diagonalization (slow) or pade based calculation of matrix exponentials.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE.CRAZY_USE_DIAG",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE"
-      ]
-    }, {
-      "description": "Select the orbitals to be localized within the given energy range.This type of selection cannot be added on top of the selection through a LIST. It reads to reals that are lower and higher boundaries of the energy range.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE.ENERGY_RANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE"
-      ]
-    }, {
-      "description": "Tolerance used in the convergence criterium of the localization methods.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE.EPS_LOCALIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE"
-      ]
-    }, {
-      "description": "Tolerance in the occupation number to select only fully occupied orbitals for the rotation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE.EPS_OCCUPATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE"
-      ]
-    }, {
-      "description": "Use Jacobi method in case no convergence was achieved by using the crazy rotations method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE.JACOBI_FALLBACK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE"
-      ]
-    }, {
-      "description": "Indexes of the unoccupied states to be localized, up to now only valid in combination with GPW. This keyword has to be present if unoccupied states should be localized. This keyword can be repeated several times(useful if you have to specify many indexes).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE.LIST_UNOCCUPIED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE"
-      ]
-    }, {
-      "description": "Indexes of the occupied wfn to be localizedThis keyword can be repeated several times(useful if you have to specify many indexes).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE.LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE"
-      ]
-    }, {
-      "description": "File name where to read the MOS fromwhich to restart the localization procedure for occupied states",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE.LOCHOMO_RESTART_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE"
-      ]
-    }, {
-      "description": "File name where to read the MOS fromwhich to restart the localization procedure for unoccupied states",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE.LOCLUMO_RESTART_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE"
-      ]
-    }, {
-      "description": "Largest allowed angle for the crazy rotations algorithm (smaller is slower but more stable).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE.MAX_CRAZY_ANGLE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE"
-      ]
-    }, {
-      "description": "Maximum number of iterations used for localization methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE"
-      ]
-    }, {
-      "description": "Method of optimization if any",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE.METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE"
-      ]
-    }, {
-      "description": "Requires the maximization of the spread of the wfn",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE.MIN_OR_MAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE"
-      ]
-    }, {
-      "description": "Type of opertator which defines the spread functional",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE.OPERATOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE"
-      ]
-    }, {
-      "description": "Every how many iterations of the localization algorithm(Jacobi) the tolerance value is printed out",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE.OUT_ITER_EACH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE"
-      ]
-    }, {
-      "description": "Restart the localization from a set of orbitals read from a localization restart file.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE.RESTART",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE"
-      ]
-    }, {
-      "description": "controls the activation of the MOS localization procedure",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE"
-      ]
-    }, {
-      "description": "Which states to localize, LUMO up to now only available in GPW",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE.STATES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE"
-      ]
-    }, {
-      "description": "Generate an improved initial guess based on a history of results, which is useful during MD.Will only work if the number of states to be localized remains constant.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE.USE_HISTORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE"
-      ]
-    }, {
-      "description": "Maximum number of conjugate gradient iteration to be performed for one optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES"
-      ]
-    }, {
-      "description": "Calculate the soft part of the chemical shift by interpolation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATE_SHIFT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR"
-      ]
-    }, {
-      "description": "the approximate inverse to use to get the starting point for the linear solver of the spline3 methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR.AINT_PRECOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR.CONV_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR.CONV_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR.CONV_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR.CONV_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR.CONV_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "accuracy on the residual for spline3 the interpolators",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR.EPS_R",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "accuracy on the solution for spline3 the interpolators",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR.EPS_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "the interpolator to use",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR.KIND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "the maximum number of iterations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "The preconditioner used for the linear solver of the spline3 methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR.PRECOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "if a non unrolled calculation is to be performed in parallel",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR.SAFE_COMPUTATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "Name of the file with the NICS points coordinates",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.NICS_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR"
-      ]
-    }, {
-      "description": "Calculate the chemical shift in a set of points   given from an external file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.NICS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR"
-      ]
-    }, {
-      "description": "Restart the NMR calculation from a previous run (NOT WORKING YET)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.RESTART_NMR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR"
-      ]
-    }, {
-      "description": "controls the activation of the nmr calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR"
-      ]
-    }, {
-      "description": "While computing the local part of the shift (GAPW), the integration is restricted to nuclei that are within this radius.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.SHIFT_GAPW_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR"
-      ]
-    }, {
-      "description": "Compute the electric-dipole--electric-dipole polarizability",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.DO_RAMAN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR"
-      ]
-    }, {
-      "description": "the approximate inverse to use to get the starting point for the linear solver of the spline3 methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR.AINT_PRECOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR.CONV_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR.CONV_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR.CONV_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR.CONV_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR.CONV_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "accuracy on the residual for spline3 the interpolators",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR.EPS_R",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "accuracy on the solution for spline3 the interpolators",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR.EPS_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "the interpolator to use",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR.KIND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "the maximum number of iterations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "The preconditioner used for the linear solver of the spline3 methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR.PRECOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "if a non unrolled calculation is to be performed in parallel",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR.SAFE_COMPUTATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "controls the activation of the polarizability calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR"
-      ]
-    }, {
-      "description": "Type of preconditioner to be used with all minimization schemes. They differ in effectiveness, cost of construction, cost of application. Properly preconditioned minimization can be orders of magnitude faster than doing nothing.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.PRECONDITIONER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES"
-      ]
-    }, {
-      "description": "Restart the conjugate gradient after the specified number of iterations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.RESTART_EVERY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES"
-      ]
-    }, {
-      "description": "Restart the response calculation if the restart file exists",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.RESTART",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES"
-      ]
-    }, {
-      "description": "Compute the diamagnetic spin-orbit contribution (NOT YET IMPLEMENTED)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.DO_DSO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN"
-      ]
-    }, {
-      "description": "Compute the Fermi contact contribution",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.DO_FC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN"
-      ]
-    }, {
-      "description": "Compute the paramagnetic spin-orbit contribution",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.DO_PSO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN"
-      ]
-    }, {
-      "description": "Compute the spin-dipolar contribution",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.DO_SD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN"
-      ]
-    }, {
-      "description": "the approximate inverse to use to get the starting point for the linear solver of the spline3 methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR.AINT_PRECOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR.CONV_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR.CONV_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR.CONV_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR.CONV_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR.CONV_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "accuracy on the residual for spline3 the interpolators",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR.EPS_R",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR"
-      ]
-    }, {
-      "description": "accuracy on the solution for spline3 the interpolators",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR.EPS_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR"
-      ]
-    }, {
-      "description": "the interpolator to use",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR.KIND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR"
-      ]
-    }, {
-      "description": "the maximum number of iterations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR"
-      ]
-    }, {
-      "description": "The preconditioner used for the linear solver of the spline3 methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR.PRECOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR"
-      ]
-    }, {
-      "description": "if a non unrolled calculation is to be performed in parallel",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR.SAFE_COMPUTATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR"
-      ]
-    }, {
-      "description": "Atoms for which the issc is computed.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.ISSC_ON_ATOM_LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN"
-      ]
-    }, {
-      "description": "Restart the spin-spin calculation from a previous run (NOT WORKING YET)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.RESTART_SPINSPIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN"
-      ]
-    }, {
-      "description": "controls the activation of the nmr calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN"
-      ]
-    }, {
-      "description": "Root of the file names where to read the response functions fromwhich to restart the calculation of the linear response",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.LINRES.WFN_RESTART_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES"
-      ]
-    }, {
-      "description": "Defines the coefficient of the atom in this linear constraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.CONSTRAINT.ATOM_COEF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.CONSTRAINT"
-      ]
-    }, {
-      "description": "Defines the list of atoms involved in this constraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.CONSTRAINT.ATOM_LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.CONSTRAINT"
-      ]
-    }, {
-      "description": "All atoms in ATOM_LIST are constrained to have the same charges. When using this keyword, TARGET and ATOM_COEF do not need to be set and will be ignored. Instead of using this keyword, the constraint section could be repeated.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.CONSTRAINT.EQUAL_CHARGES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.CONSTRAINT"
-      ]
-    }, {
-      "description": "the target value for the constraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.CONSTRAINT.TARGET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.CONSTRAINT"
-      ]
-    }, {
-      "description": "Forces the total charge to be integer",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.INTEGER_TOTAL_CHARGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP"
-      ]
-    }, {
-      "description": "Specifies the maximum distance a fit point is away from an atom of a given kind",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.NONPERIODIC_SYS.RMAX_KIND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.NONPERIODIC_SYS"
-      ]
-    }, {
-      "description": "Specifies the maximum distance a fit point is away from an atom. Valid for all atomic kinds for which no RMAX_KIND are specified.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.NONPERIODIC_SYS.RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.NONPERIODIC_SYS"
-      ]
-    }, {
-      "description": "Specifies the minimum distance a fit point is away from an atom of a given kind",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.NONPERIODIC_SYS.RMIN_KIND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.NONPERIODIC_SYS"
-      ]
-    }, {
-      "description": "Specifies the minimum distance a fit point is away from an atom. Valid for all atomic kinds for which no RMIN_KIND are specified.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.NONPERIODIC_SYS.RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.NONPERIODIC_SYS"
-      ]
-    }, {
-      "description": "Specifies the upper boundary of the box along X used to sample the potential.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.NONPERIODIC_SYS.X_HI",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.NONPERIODIC_SYS"
-      ]
-    }, {
-      "description": "Specifies the lower boundary of the box along X used to sample the potential.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.NONPERIODIC_SYS.X_LOW",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.NONPERIODIC_SYS"
-      ]
-    }, {
-      "description": "Specifies the upper boundary of the box along Y used to sample the potential.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.NONPERIODIC_SYS.Y_HI",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.NONPERIODIC_SYS"
-      ]
-    }, {
-      "description": "Specifies the lower boundary of the box along Y used to sample the potential.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.NONPERIODIC_SYS.Y_LOW",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.NONPERIODIC_SYS"
-      ]
-    }, {
-      "description": "Specifies the upper boundary of the box along Z used to sample the potential.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.NONPERIODIC_SYS.Z_HI",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.NONPERIODIC_SYS"
-      ]
-    }, {
-      "description": "Specifies the lower boundary of the box along Z used to sample the potential.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.NONPERIODIC_SYS.Z_LOW",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.NONPERIODIC_SYS"
-      ]
-    }, {
-      "description": "Specifies the list of indexes of atoms used to define the region for the RESP fitting. The list should contain indexes of atoms of the first surface layer.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.PERIODIC_SYS.ATOM_LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.PERIODIC_SYS"
-      ]
-    }, {
-      "description": "Length of the sampling box, i.e. a box of this length and the height specified by RANGE is defined above each surface atom given in ATOM_LIST. The grid points in the boxes are accepted as fitting point. Should be in the range of the nearest neighbour distance (a bit larger to be on the safe side). Allows for a refined sampling of grid points in case of corrugated surfaces.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.PERIODIC_SYS.LENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.PERIODIC_SYS"
-      ]
-    }, {
-      "description": "Range where the fitting points are sampled. A range of 3 to 5 Angstroms means that the fitting points are sampled in the region of 3 to 5 Angstroms above the surface which is defined by atom indexes given in ATOM_LIST.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.PERIODIC_SYS.RANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.PERIODIC_SYS"
-      ]
-    }, {
-      "description": "Specifies what above the surface means. Defines the direction.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.PERIODIC_SYS.SURF_DIRECTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.PERIODIC_SYS"
-      ]
-    }, {
-      "description": "If defined, enforce the restraint of non-hydrogen atoms to zero. Its value is the strength of the restraint on the heavy atoms.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.RESTRAIN_HEAVIES_STRENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP"
-      ]
-    }, {
-      "description": "Restrain non-hydrogen atoms to zero.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.RESTRAIN_HEAVIES_TO_ZERO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP"
-      ]
-    }, {
-      "description": "Defines the coefficient of the atom in this linear restraint. If given, the restraint will be: s*(sum over atom_list c_i * q_i - t)**2",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.RESTRAINT.ATOM_COEF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.RESTRAINT"
-      ]
-    }, {
-      "description": "Defines the list of atoms involved in this restraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.RESTRAINT.ATOM_LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.RESTRAINT"
-      ]
-    }, {
-      "description": "the target value for the constraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.RESTRAINT.STRENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.RESTRAINT"
-      ]
-    }, {
-      "description": "the target value for the restraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.RESTRAINT.TARGET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.RESTRAINT"
-      ]
-    }, {
-      "description": "The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.STRIDE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP"
-      ]
-    }, {
-      "description": "Specifies the value of the width of the Gaussian charge distribution carried by each atom. Needs only to be specified when using a periodic Poisson solver.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.PROPERTIES.RESP.WIDTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP"
-      ]
-    }, {
-      "description": "Specify the lengths of the cell vectors A, B, and C, which defines the diagonal elements of h matrix for an orthorhombic cell. For non-orthorhombic cells it is possible either to specify the angles ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA keyword or alternatively use the keywords A, B, and C. The convention is that A lies along the X-axis, B is in the XY plane.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CELL.ABC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL"
-      ]
-    }, {
-      "description": "Specify the angles between the vectors A, B and C when using the ABC keyword. The convention is that A lies along the X-axis, B is in the XY plane. ALPHA is the angle between B and C, BETA is the angle between A and C and GAMMA the angle between A and B.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CELL.ALPHA_BETA_GAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL"
-      ]
-    }, {
-      "description": "Specify the Cartesian components for the cell vector A. This defines the first column of the h matrix.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CELL.A",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL"
-      ]
-    }, {
-      "description": "Specify the Cartesian components for the cell vector B. This defines the second column of the h matrix.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CELL.B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL"
-      ]
-    }, {
-      "description": "Specify the format of the cell file (if used)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CELL.CELL_FILE_FORMAT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL"
-      ]
-    }, {
-      "description": "Possibility to read the cell from an external file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CELL.CELL_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL"
-      ]
-    }, {
-      "description": "Specify the lengths of the cell vectors A, B, and C, which defines the diagonal elements of h matrix for an orthorhombic cell. For non-orthorhombic cells it is possible either to specify the angles ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA keyword or alternatively use the keywords A, B, and C. The convention is that A lies along the X-axis, B is in the XY plane.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CELL.CELL_REF.ABC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL.CELL_REF"
-      ]
-    }, {
-      "description": "Specify the angles between the vectors A, B and C when using the ABC keyword. The convention is that A lies along the X-axis, B is in the XY plane. ALPHA is the angle between B and C, BETA is the angle between A and C and GAMMA the angle between A and B.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CELL.CELL_REF.ALPHA_BETA_GAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL.CELL_REF"
-      ]
-    }, {
-      "description": "Specify the Cartesian components for the cell vector A. This defines the first column of the h matrix.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CELL.CELL_REF.A",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL.CELL_REF"
-      ]
-    }, {
-      "description": "Specify the Cartesian components for the cell vector B. This defines the second column of the h matrix.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CELL.CELL_REF.B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL.CELL_REF"
-      ]
-    }, {
-      "description": "Specify the format of the cell file (if used)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CELL.CELL_REF.CELL_FILE_FORMAT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL.CELL_REF"
-      ]
-    }, {
-      "description": "Possibility to read the cell from an external file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CELL.CELL_REF.CELL_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL.CELL_REF"
-      ]
-    }, {
-      "description": "Specify the Cartesian components for the cell vector C. This defines the third column of the h matrix.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CELL.CELL_REF.C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL.CELL_REF"
-      ]
-    }, {
-      "description": "Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, assuming it as a unit cell. This keyword affects only the CELL specification. The same keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to affect the coordinates specification.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CELL.CELL_REF.MULTIPLE_UNIT_CELL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL.CELL_REF"
-      ]
-    }, {
-      "description": "Specify the directions for which periodic boundary conditions (PBC) will be applied. Important notice: This applies to the generation of the pair lists as well as to the application of the PBCs to positions. See the POISSON section to specify the periodicity used for the electrostatics. Typically the settings should be the same.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CELL.CELL_REF.PERIODIC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL.CELL_REF"
-      ]
-    }, {
-      "description": "Imposes an initial cell symmetry.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CELL.CELL_REF.SYMMETRY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL.CELL_REF"
-      ]
-    }, {
-      "description": "Specify the Cartesian components for the cell vector C. This defines the third column of the h matrix.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CELL.C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL"
-      ]
-    }, {
-      "description": "Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, assuming it as a unit cell. This keyword affects only the CELL specification. The same keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to affect the coordinates specification.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CELL.MULTIPLE_UNIT_CELL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL"
-      ]
-    }, {
-      "description": "Specify the directions for which periodic boundary conditions (PBC) will be applied. Important notice: This applies to the generation of the pair lists as well as to the application of the PBCs to positions. See the POISSON section to specify the periodicity used for the electrostatics. Typically the settings should be the same.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CELL.PERIODIC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL"
-      ]
-    }, {
-      "description": "Imposes an initial cell symmetry.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CELL.SYMMETRY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL"
-      ]
-    }, {
-      "description": "This keyword specifies whether the QM system is centered in units of the grid spacing.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CENTER_GRID",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM"
-      ]
-    }, {
-      "description": "How to do the centering",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CENTER_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM"
-      ]
-    }, {
-      "description": "This keyword sets when the qm system is automatically centered.  Default is EVERY_STEP.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.CENTER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM"
-      ]
-    }, {
-      "description": "Additional net charge relative to that specified in DFT section.  Used automatically by force mixing",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.DELTA_CHARGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM"
-      ]
-    }, {
-      "description": "Specifies the type of the QM - MM electrostatic coupling.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.E_COUPL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM"
-      ]
-    }, {
-      "description": "Set the threshold for the collocation of the GEEP gaussian functions.this keyword affects only the GAUSS E_COUPLING.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.EPS_MM_RSPACE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM"
-      ]
-    }, {
-      "description": "List of molecule names to exclude from adaptive regions (e.g. big things like proteins)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.ADAPTIVE_EXCLUDE_MOLECULES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING"
-      ]
-    }, {
-      "description": "Specifies the scaling factor that defines the movement along the defined direction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.ADD_MM_CHARGE.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.ADD_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the index of the first atom defining the direction along which the atom will be added",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.ADD_MM_CHARGE.ATOM_INDEX_1",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.ADD_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the index of the second atom defining the direction along which  the atom will be added",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.ADD_MM_CHARGE.ATOM_INDEX_2",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.ADD_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the charge for the added source of QM/MM potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.ADD_MM_CHARGE.CHARGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.ADD_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the correction radius used for the QM/MM electrostatic coupling for the added source",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.ADD_MM_CHARGE.CORR_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.ADD_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the radius used for the QM/MM electrostatic coupling for the added source",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.ADD_MM_CHARGE.RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.ADD_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the scaling factor to be used for projecting the forces on the capping hydrogen in the IMOMM QM/MM link scheme to the MM atom of the link. A good guess can be derived from the bond distances of the forcefield: alpha = r_eq(QM-MM) / r_eq(QM-H).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.ALPHA_IMOMM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK"
-      ]
-    }, {
-      "description": "Overwrite the specification of the correction radius only for the MM atom involved in the link.Default is to use the same correction radius as for the specified type.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.CORR_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK"
-      ]
-    }, {
-      "description": "Specifies the scaling factor for the MM charge involved in the link QM/MM. This keyword modifies the MM charge in FIST. The modified charge will be used then also for the generation of the QM/MM potential. Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.FIST_SCALE_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK"
-      ]
-    }, {
-      "description": "Specifies the method to use to treat the defined QM/MM link",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.LINK_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK"
-      ]
-    }, {
-      "description": "Specifies the index of the MM atom involved in the QM/MM link, Default hydrogen.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.MM_INDEX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK"
-      ]
-    }, {
-      "description": "Specifies the scaling factor that defines the movement along the defined direction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.MOVE_MM_CHARGE.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.MOVE_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the index of the MM atom involved in the QM/MM link to be moved",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.MOVE_MM_CHARGE.ATOM_INDEX_1",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.MOVE_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the index of the second atom defining the direction along which  the atom will be moved",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.MOVE_MM_CHARGE.ATOM_INDEX_2",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.MOVE_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the correction radius used for the QM/MM electrostatic coupling after movement",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.MOVE_MM_CHARGE.CORR_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.MOVE_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the radius used for the QM/MM electrostatic coupling after movement",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.MOVE_MM_CHARGE.RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.MOVE_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the index of the QM atom involved in the QM/MM link",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.QM_INDEX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK"
-      ]
-    }, {
-      "description": "Specifies the element of the QM capping atom involved in the QM/MM link",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.QM_KIND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK"
-      ]
-    }, {
-      "description": "Specifies the scaling factor for the MM charge involved in the link QM/MM. This keyword affects only the QM/MM potential, it doesn't affect the electrostatic in  the classical part of the code. Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.QMMM_SCALE_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK"
-      ]
-    }, {
-      "description": "Overwrite the specification of the radius only for the MM atom involved in the link.Default is to use the same radius as for the specified type.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK"
-      ]
-    }, {
-      "description": "Specifies the scaling factor that defines the movement along the defined direction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.ADD_MM_CHARGE.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.ADD_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the index of the first atom defining the direction along which the atom will be added",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.ADD_MM_CHARGE.ATOM_INDEX_1",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.ADD_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the index of the second atom defining the direction along which  the atom will be added",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.ADD_MM_CHARGE.ATOM_INDEX_2",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.ADD_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the charge for the added source of QM/MM potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.ADD_MM_CHARGE.CHARGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.ADD_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the correction radius used for the QM/MM electrostatic coupling for the added source",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.ADD_MM_CHARGE.CORR_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.ADD_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the radius used for the QM/MM electrostatic coupling for the added source",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.ADD_MM_CHARGE.RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.ADD_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the scaling factor to be used for projecting the forces on the capping hydrogen in the IMOMM QM/MM link scheme to the MM atom of the link. A good guess can be derived from the bond distances of the forcefield: alpha = r_eq(QM-MM) / r_eq(QM-H).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.ALPHA_IMOMM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK"
-      ]
-    }, {
-      "description": "Overwrite the specification of the correction radius only for the MM atom involved in the link.Default is to use the same correction radius as for the specified type.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.CORR_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK"
-      ]
-    }, {
-      "description": "Specifies the scaling factor for the MM charge involved in the link QM/MM. This keyword modifies the MM charge in FIST. The modified charge will be used then also for the generation of the QM/MM potential. Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.FIST_SCALE_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK"
-      ]
-    }, {
-      "description": "Specifies the method to use to treat the defined QM/MM link",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.LINK_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK"
-      ]
-    }, {
-      "description": "Specifies the index of the MM atom involved in the QM/MM link, Default hydrogen.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.MM_INDEX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK"
-      ]
-    }, {
-      "description": "Specifies the scaling factor that defines the movement along the defined direction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.MOVE_MM_CHARGE.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.MOVE_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the index of the MM atom involved in the QM/MM link to be moved",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.MOVE_MM_CHARGE.ATOM_INDEX_1",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.MOVE_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the index of the second atom defining the direction along which  the atom will be moved",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.MOVE_MM_CHARGE.ATOM_INDEX_2",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.MOVE_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the correction radius used for the QM/MM electrostatic coupling after movement",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.MOVE_MM_CHARGE.CORR_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.MOVE_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the radius used for the QM/MM electrostatic coupling after movement",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.MOVE_MM_CHARGE.RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.MOVE_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the index of the QM atom involved in the QM/MM link",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.QM_INDEX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK"
-      ]
-    }, {
-      "description": "Specifies the element of the QM capping atom involved in the QM/MM link",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.QM_KIND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK"
-      ]
-    }, {
-      "description": "Specifies the scaling factor for the MM charge involved in the link QM/MM. This keyword affects only the QM/MM potential, it doesn't affect the electrostatic in  the classical part of the code. Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.QMMM_SCALE_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK"
-      ]
-    }, {
-      "description": "Overwrite the specification of the radius only for the MM atom involved in the link.Default is to use the same radius as for the specified type.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK"
-      ]
-    }, {
-      "description": "The indexes of the mm atoms that have this kind. This keyword can be repeated several times (useful if you have to specify many indexes).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.QM_KIND.MM_INDEX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.QM_KIND"
-      ]
-    }, {
-      "description": "The qm kind",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.QM_KIND.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.QM_KIND"
-      ]
-    }, {
-      "description": "Additional net charge in extended region relative to core (core charge is  specified in DFT section, as usual for a convetional QM/MM calculation)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.EXTENDED_DELTA_CHARGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING"
-      ]
-    }, {
-      "description": "Maximum number of QM atoms, for detection of runaway adaptive selection.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.MAX_N_QM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING"
-      ]
-    }, {
-      "description": "Region to apply correction force to for momentum conservation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.MOMENTUM_CONSERVATION_REGION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING"
-      ]
-    }, {
-      "description": "How to apply force to get momentum conservation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.MOMENTUM_CONSERVATION_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING"
-      ]
-    }, {
-      "description": "Makes the extended QM zone be defined hysterestically  by distance from QM core list (i.e. atoms specified explicitly by  user) instead of from full QM core region (specified by user + hysteretic  selection + unbreakable bonds)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.QM_EXTENDED_SEED_IS_ONLY_CORE_LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING"
-      ]
-    }, {
-      "description": "Mapping from elements to QM_KINDs for adaptively included atoms.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.QM_KIND_ELEMENT_MAPPING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING"
-      ]
-    }, {
-      "description": "The indexes of the mm atoms that have this kind. This keyword can be repeated several times (useful if you have to specify many indexes).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.QM_NON_ADAPTIVE.QM_KIND.MM_INDEX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.QM_NON_ADAPTIVE.QM_KIND"
-      ]
-    }, {
-      "description": "The qm kind",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.QM_NON_ADAPTIVE.QM_KIND.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.QM_NON_ADAPTIVE.QM_KIND"
-      ]
-    }, {
-      "description": "Specify the inner and outer radii of buffer region.  All atoms within this distance (hysteretically) of any QM atoms  will be buffer atoms in the force-mixing calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.R_BUF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING"
-      ]
-    }, {
-      "description": "Specify the inner and outer radii of core QM region.  All molecules with any atoms within this distance (hysteretically) of any atoms  specified as QM in enclosing QM/MM section  will be core QM atoms in the force-mixing calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.R_CORE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING"
-      ]
-    }, {
-      "description": "Specify the inner and outer radii of QM dynamics region.  All molecules with atoms within this distance (hysteretically) of any atoms in  core will follow QM dynamics in the force-mixing calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.R_QM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING"
-      ]
-    }, {
-      "description": "Indices of atoms in previous step QM regions.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.RESTART_INFO.INDICES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.RESTART_INFO"
-      ]
-    }, {
-      "description": "Labels of atoms in previous step QM regions.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.RESTART_INFO.LABELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.RESTART_INFO"
-      ]
-    }, {
-      "description": "Enables force-mixing",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCE_MIXING.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING"
-      ]
-    }, {
-      "description": "Enables the possibility to define NONBONDED and NONBONDED14 as a sum of different kinds of potential. Useful for piecewise defined potentials.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.MULTIPLE_POTENTIAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the generic potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GENPOT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GENPOT"
-      ]
-    }, {
-      "description": "Specifies the functional form in mathematical notation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GENPOT.FUNCTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GENPOT"
-      ]
-    }, {
-      "description": "Defines the parameters of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GENPOT.PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GENPOT"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of the generic potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GENPOT.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GENPOT"
-      ]
-    }, {
-      "description": "Defines the upper bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GENPOT.RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GENPOT"
-      ]
-    }, {
-      "description": "Defines the lower bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GENPOT.RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GENPOT"
-      ]
-    }, {
-      "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GENPOT.UNITS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GENPOT"
-      ]
-    }, {
-      "description": "Defines the values of parameter of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GENPOT.VALUES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GENPOT"
-      ]
-    }, {
-      "description": "Defines the variable of the functional form.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GENPOT.VARIABLES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GENPOT"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the nonbond potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GOODWIN.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the DC parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GOODWIN.DC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the D parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GOODWIN.D",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the MC parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GOODWIN.MC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the M parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GOODWIN.M",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GOODWIN.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the upper bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GOODWIN.RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the lower bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GOODWIN.RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the VR0 parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GOODWIN.VR0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the nonbond potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.LENNARD-JONES.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the EPSILON parameter of the LJ potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.LENNARD-JONES.EPSILON",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of the LJ potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.LENNARD-JONES.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the upper bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.LENNARD-JONES.RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the lower bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.LENNARD-JONES.RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the SIGMA parameter of the LJ potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.LENNARD-JONES.SIGMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the nonbond potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.WILLIAMS.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the A parameter of the Williams potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.WILLIAMS.A",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the B parameter of the Williams potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.WILLIAMS.B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the C parameter of the Williams potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.WILLIAMS.C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of the Williams potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.WILLIAMS.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the upper bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.WILLIAMS.RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the lower bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.WILLIAMS.RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the generic potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GENPOT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GENPOT"
-      ]
-    }, {
-      "description": "Specifies the functional form in mathematical notation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GENPOT.FUNCTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GENPOT"
-      ]
-    }, {
-      "description": "Defines the parameters of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GENPOT.PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GENPOT"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of the generic potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GENPOT.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GENPOT"
-      ]
-    }, {
-      "description": "Defines the upper bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GENPOT.RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GENPOT"
-      ]
-    }, {
-      "description": "Defines the lower bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GENPOT.RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GENPOT"
-      ]
-    }, {
-      "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GENPOT.UNITS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GENPOT"
-      ]
-    }, {
-      "description": "Defines the values of parameter of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GENPOT.VALUES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GENPOT"
-      ]
-    }, {
-      "description": "Defines the variable of the functional form.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GENPOT.VARIABLES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GENPOT"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the nonbond potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GOODWIN.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the DC parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GOODWIN.DC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the D parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GOODWIN.D",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the MC parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GOODWIN.MC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the M parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GOODWIN.M",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GOODWIN.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the upper bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GOODWIN.RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the lower bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GOODWIN.RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the VR0 parameter of the Goodwin potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GOODWIN.VR0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GOODWIN"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the nonbond potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.LENNARD-JONES.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the EPSILON parameter of the LJ potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.LENNARD-JONES.EPSILON",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of the LJ potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.LENNARD-JONES.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the upper bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.LENNARD-JONES.RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the lower bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.LENNARD-JONES.RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the SIGMA parameter of the LJ potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.LENNARD-JONES.SIGMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.LENNARD-JONES"
-      ]
-    }, {
-      "description": "Defines the atomic kind involved in the nonbond potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.WILLIAMS.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the A parameter of the Williams potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.WILLIAMS.A",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the B parameter of the Williams potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.WILLIAMS.B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the C parameter of the Williams potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.WILLIAMS.C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the cutoff parameter of the Williams potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.WILLIAMS.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the upper bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.WILLIAMS.RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.WILLIAMS"
-      ]
-    }, {
-      "description": "Defines the lower bound of the potential. If not set the range is the full range generate by the spline",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.WILLIAMS.RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.WILLIAMS"
-      ]
-    }, {
-      "description": "Specifies how the coefficients are determined.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.IMAGE_CHARGE.DETERM_COEFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.IMAGE_CHARGE"
-      ]
-    }, {
-      "description": "External potential applied to the metal electrode",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.IMAGE_CHARGE.EXT_POTENTIAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.IMAGE_CHARGE"
-      ]
-    }, {
-      "description": "File name where to read the image matrix used as preconditioner in the iterative scheme",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.IMAGE_CHARGE.IMAGE_RESTART_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.IMAGE_CHARGE"
-      ]
-    }, {
-      "description": "List of MM atoms carrying an induced Gaussian charge. If this keyword is not given, all MM atoms will carry an image charge.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.IMAGE_CHARGE.MM_ATOM_LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.IMAGE_CHARGE"
-      ]
-    }, {
-      "description": "Restart the image matrix. Useful when calculating coefficients iteratively (the image matrix is used as preconditioner in that case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.IMAGE_CHARGE.RESTART_IMAGE_MATRIX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.IMAGE_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the value of the width of the (induced) Gaussian charge distribution carried by each MM atom.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.IMAGE_CHARGE.WIDTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.IMAGE_CHARGE"
-      ]
-    }, {
-      "description": "This keyword specify the initial translation vector to be applied to the system.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.INITIAL_TRANSLATION_VECTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM"
-      ]
-    }, {
-      "description": "the approximate inverse to use to get the starting point for the linear solver of the spline3 methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.INTERPOLATOR.AINT_PRECOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.INTERPOLATOR"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.INTERPOLATOR.CONV_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.INTERPOLATOR.CONV_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.INTERPOLATOR.CONV_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.INTERPOLATOR.CONV_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.INTERPOLATOR.CONV_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "accuracy on the residual for spline3 the interpolators",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.INTERPOLATOR.EPS_R",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.INTERPOLATOR"
-      ]
-    }, {
-      "description": "accuracy on the solution for spline3 the interpolators",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.INTERPOLATOR.EPS_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.INTERPOLATOR"
-      ]
-    }, {
-      "description": "the interpolator to use",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.INTERPOLATOR.KIND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.INTERPOLATOR"
-      ]
-    }, {
-      "description": "the maximum number of iterations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.INTERPOLATOR.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.INTERPOLATOR"
-      ]
-    }, {
-      "description": "The preconditioner used for the linear solver of the spline3 methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.INTERPOLATOR.PRECOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.INTERPOLATOR"
-      ]
-    }, {
-      "description": "if a non unrolled calculation is to be performed in parallel",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.INTERPOLATOR.SAFE_COMPUTATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.INTERPOLATOR"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.INTERPOLATOR.SPL_COEFFS.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.INTERPOLATOR.SPL_COEFFS"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.INTERPOLATOR.SPL_COEFFS.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.INTERPOLATOR.SPL_COEFFS"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.INTERPOLATOR.SPL_COEFFS.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.INTERPOLATOR.SPL_COEFFS"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.INTERPOLATOR.SPL_COEFFS.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.INTERPOLATOR.SPL_COEFFS"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.INTERPOLATOR.SPL_COEFFS.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.INTERPOLATOR.SPL_COEFFS"
-      ]
-    }, {
-      "description": "Specifies the scaling factor that defines the movement along the defined direction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.LINK.ADD_MM_CHARGE.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK.ADD_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the index of the first atom defining the direction along which the atom will be added",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.LINK.ADD_MM_CHARGE.ATOM_INDEX_1",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK.ADD_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the index of the second atom defining the direction along which  the atom will be added",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.LINK.ADD_MM_CHARGE.ATOM_INDEX_2",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK.ADD_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the charge for the added source of QM/MM potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.LINK.ADD_MM_CHARGE.CHARGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK.ADD_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the correction radius used for the QM/MM electrostatic coupling for the added source",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.LINK.ADD_MM_CHARGE.CORR_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK.ADD_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the radius used for the QM/MM electrostatic coupling for the added source",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.LINK.ADD_MM_CHARGE.RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK.ADD_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the scaling factor to be used for projecting the forces on the capping hydrogen in the IMOMM QM/MM link scheme to the MM atom of the link. A good guess can be derived from the bond distances of the forcefield: alpha = r_eq(QM-MM) / r_eq(QM-H).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.LINK.ALPHA_IMOMM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK"
-      ]
-    }, {
-      "description": "Overwrite the specification of the correction radius only for the MM atom involved in the link.Default is to use the same correction radius as for the specified type.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.LINK.CORR_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK"
-      ]
-    }, {
-      "description": "Specifies the scaling factor for the MM charge involved in the link QM/MM. This keyword modifies the MM charge in FIST. The modified charge will be used then also for the generation of the QM/MM potential. Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.LINK.FIST_SCALE_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK"
-      ]
-    }, {
-      "description": "Specifies the method to use to treat the defined QM/MM link",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.LINK.LINK_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK"
-      ]
-    }, {
-      "description": "Specifies the index of the MM atom involved in the QM/MM link, Default hydrogen.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.LINK.MM_INDEX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK"
-      ]
-    }, {
-      "description": "Specifies the scaling factor that defines the movement along the defined direction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.LINK.MOVE_MM_CHARGE.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK.MOVE_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the index of the MM atom involved in the QM/MM link to be moved",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.LINK.MOVE_MM_CHARGE.ATOM_INDEX_1",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK.MOVE_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the index of the second atom defining the direction along which  the atom will be moved",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.LINK.MOVE_MM_CHARGE.ATOM_INDEX_2",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK.MOVE_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the correction radius used for the QM/MM electrostatic coupling after movement",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.LINK.MOVE_MM_CHARGE.CORR_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK.MOVE_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the radius used for the QM/MM electrostatic coupling after movement",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.LINK.MOVE_MM_CHARGE.RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK.MOVE_MM_CHARGE"
-      ]
-    }, {
-      "description": "Specifies the index of the QM atom involved in the QM/MM link",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.LINK.QM_INDEX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK"
-      ]
-    }, {
-      "description": "Specifies the element of the QM capping atom involved in the QM/MM link",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.LINK.QM_KIND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK"
-      ]
-    }, {
-      "description": "Specifies the scaling factor for the MM charge involved in the link QM/MM. This keyword affects only the QM/MM potential, it doesn't affect the electrostatic in  the classical part of the code. Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.LINK.QMMM_SCALE_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK"
-      ]
-    }, {
-      "description": "Overwrite the specification of the radius only for the MM atom involved in the link.Default is to use the same radius as for the specified type.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.LINK.RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK"
-      ]
-    }, {
-      "description": "Specifies the correction radius of the atomic kinds The correction radius is connected to the use of the compatibility keyword.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.MM_KIND.CORR_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.MM_KIND"
-      ]
-    }, {
-      "description": "Specifies the radius of the atomic kinds",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.MM_KIND.RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.MM_KIND"
-      ]
-    }, {
-      "description": "The MM  kind",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.MM_KIND.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.MM_KIND"
-      ]
-    }, {
-      "description": "Name of the file containing the potential expansion in gaussians. See the USE_GEEP_LIB keyword.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.MM_POTENTIAL_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM"
-      ]
-    }, {
-      "description": "This keyword disables the compatibility of QM/MM potential between CPMD and CP2K implementations. The compatibility is achieved using an MM potential of the form: Erf[x/rc]/x + (1/rc -2/(pi^1/2*rc))*Exp[-(x/rc)^2] .This keyword has effect only selecting GAUSS E_COUPLING type.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.NOCOMPATIBILITY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM"
-      ]
-    }, {
-      "description": "Chooses the parallel_scheme for the long range Potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PARALLEL_SCHEME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.CHECK_SPLINE.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.CHECK_SPLINE"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.CHECK_SPLINE.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.CHECK_SPLINE"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.CHECK_SPLINE.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.CHECK_SPLINE"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.CHECK_SPLINE.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.CHECK_SPLINE"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.CHECK_SPLINE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.CHECK_SPLINE"
-      ]
-    }, {
-      "description": "Specifies the maximum value of G in the reciprocal space over which perform the Ewald sum.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.GMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC"
-      ]
-    }, {
-      "description": "the approximate inverse to use to get the starting point for the linear solver of the spline3 methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR.AINT_PRECOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR.CONV_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR.CONV_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR.CONV_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR.CONV_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR.CONV_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "accuracy on the residual for spline3 the interpolators",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR.EPS_R",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR"
-      ]
-    }, {
-      "description": "accuracy on the solution for spline3 the interpolators",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR.EPS_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR"
-      ]
-    }, {
-      "description": "the maximum number of iterations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR"
-      ]
-    }, {
-      "description": "The preconditioner used for the linear solver of the spline3 methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR.PRECOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR"
-      ]
-    }, {
-      "description": "Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.ANALYTICAL_GTERM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.CHECK_SPLINE.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.CHECK_SPLINE"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.CHECK_SPLINE.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.CHECK_SPLINE"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.CHECK_SPLINE.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.CHECK_SPLINE"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.CHECK_SPLINE.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.CHECK_SPLINE"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.CHECK_SPLINE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.CHECK_SPLINE"
-      ]
-    }, {
-      "description": "Precision achieved in the Ewald sum.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.EWALD_PRECISION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE"
-      ]
-    }, {
-      "description": "the approximate inverse to use to get the starting point for the linear solver of the spline3 methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR.AINT_PRECOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR.CONV_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR.CONV_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR.CONV_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR.CONV_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR.CONV_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "accuracy on the residual for spline3 the interpolators",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR.EPS_R",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR"
-      ]
-    }, {
-      "description": "accuracy on the solution for spline3 the interpolators",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR.EPS_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR"
-      ]
-    }, {
-      "description": "the maximum number of iterations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR"
-      ]
-    }, {
-      "description": "The preconditioner used for the linear solver of the spline3 methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR.PRECOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR"
-      ]
-    }, {
-      "description": "Specifies the number of grid points used for the Interpolation of the G-space term",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.NGRIDS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.PROGRAM_RUN_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.PROGRAM_RUN_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.PROGRAM_RUN_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.PROGRAM_RUN_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.PROGRAM_RUN_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Real space cutoff for the Ewald sum.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE"
-      ]
-    }, {
-      "description": "Defines the usage of the multipole section",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE"
-      ]
-    }, {
-      "description": "Specifies the number of grid points used for the Interpolation of the G-space term",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.NGRIDS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC"
-      ]
-    }, {
-      "description": "alpha parameter associated with Ewald (EWALD|PME|SPME). Recommended for small systems is is alpha = 3.5 / r_cut. Tuning alpha, r_cut and gmax is needed to obtain O(N**1.5) scaling for ewald.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD"
-      ]
-    }, {
-      "description": "tolerance of gaussians for fft interpolation (PME only)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.EPSILON",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD"
-      ]
-    }, {
-      "description": "Expected accuracy in the Ewald sum. This number affects only the calculation of the cutoff for the real-space term of the ewald summation (EWALD|PME|SPME) as well as the construction of the neighbor lists (if the cutoff for non-bonded terms is smaller than the value employed to compute the EWALD real-space term). This keyword has no effect on the reciprocal space term (which can be tuned independently).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.EWALD_ACCURACY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD"
-      ]
-    }, {
-      "description": "The type of ewald you want to perform.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.EWALD_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD"
-      ]
-    }, {
-      "description": "number of grid points (SPME and EWALD). If a single number is specified,the same number of points is used for all three directions on the grid.If three numbers are given, each direction can have a different number of points.The number of points needs to be FFTable (which depends on the library used) and odd for EWALD.The optimal number depends e.g. on alpha and the size of the cell. 1 point per Angstrom is common.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.GMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD"
-      ]
-    }, {
-      "description": "Specify the rmsd threshold for the derivatives of the energy towards the Cartesian dipoles components",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.MULTIPOLES.EPS_POL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.MULTIPOLES"
-      ]
-    }, {
-      "description": "Specify the maximum number of iterations for induced dipoles",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.MULTIPOLES.MAX_IPOL_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.MULTIPOLES"
-      ]
-    }, {
-      "description": "Specify the maximum level of multipoles expansion used  for the electrostatics.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.MULTIPOLES.MAX_MULTIPOLE_EXPANSION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.MULTIPOLES"
-      ]
-    }, {
-      "description": "Specify the method to obtain self consistent induced multipole moments.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.MULTIPOLES.POL_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.MULTIPOLES"
-      ]
-    }, {
-      "description": "Controls the activation of the Multipoles",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.MULTIPOLES.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.MULTIPOLES"
-      ]
-    }, {
-      "description": "number of grid points on small mesh (PME only), should be odd.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.NS_MAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD"
-      ]
-    }, {
-      "description": "order of the beta-Euler spline (SPME only)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.O_SPLINE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD"
-      ]
-    }, {
-      "description": "Explicitly provide the real-space cutoff of the ewald summation (EWALD|PME|SPME). If present, overwrites the estimate of EWALD_ACCURACY and may affect the construction of the neighbor lists for non-bonded terms (in FIST), if the value specified is larger than the cutoff for non-bonded interactions.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD"
-      ]
-    }, {
-      "description": "Specifies the number of slices in the x, y and z directions.-1 specifies that any number of slices is OK.If a given distribution can not be satisfied, a replicated grid will result.Also see LOCK_DISTRIBUTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.RS_GRID.DISTRIBUTION_LAYOUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.RS_GRID"
-      ]
-    }, {
-      "description": "Parallelization strategy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.RS_GRID.DISTRIBUTION_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.RS_GRID"
-      ]
-    }, {
-      "description": "Can be used to reduce the halo of the distributed grid (experimental features).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.RS_GRID.HALO_REDUCTION_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.RS_GRID"
-      ]
-    }, {
-      "description": "Expert use only, only basic QS deals correctly with a non-default value.If the distribution is locked, a grid will have the same distribution asthe next finer multigrid (provided it is distributed).If unlocked, all grids can be distributed freely.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.RS_GRID.LOCK_DISTRIBUTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.RS_GRID"
-      ]
-    }, {
-      "description": "If the multigrid-level of a grid is larger than the parameter, it will not be distributed in the automatic scheme.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.RS_GRID.MAX_DISTRIBUTED_LEVEL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.RS_GRID"
-      ]
-    }, {
-      "description": "A grid will only be distributed if the memory usage for that grid (including halo) is smaller than a replicated grid by this parameter.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.RS_GRID.MEMORY_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.RS_GRID"
-      ]
-    }, {
-      "description": "Convergence parameter ALPHA*RMIN. Default value 7.0",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MT.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MT"
-      ]
-    }, {
-      "description": "Specify the multiplicative factor for the CUTOFF keyword in MULTI_GRID  section. The result gives the cutoff at which the 1/r non-periodic FFT3D is evaluated.Default is 2.0",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MT.REL_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MT"
-      ]
-    }, {
-      "description": "Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.ANALYTICAL_GTERM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.CHECK_SPLINE.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.CHECK_SPLINE"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.CHECK_SPLINE.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.CHECK_SPLINE"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.CHECK_SPLINE.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.CHECK_SPLINE"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.CHECK_SPLINE.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.CHECK_SPLINE"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.CHECK_SPLINE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.CHECK_SPLINE"
-      ]
-    }, {
-      "description": "Precision achieved in the Ewald sum.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.EWALD_PRECISION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE"
-      ]
-    }, {
-      "description": "the approximate inverse to use to get the starting point for the linear solver of the spline3 methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR.AINT_PRECOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO"
-      ]
-    }, {
-      "description": "accuracy on the residual for spline3 the interpolators",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR.EPS_R",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR"
-      ]
-    }, {
-      "description": "accuracy on the solution for spline3 the interpolators",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR.EPS_X",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR"
-      ]
-    }, {
-      "description": "the maximum number of iterations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR"
-      ]
-    }, {
-      "description": "The preconditioner used for the linear solver of the spline3 methods",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR.PRECOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR"
-      ]
-    }, {
-      "description": "Specifies the number of grid points used for the Interpolation of the G-space term",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.NGRIDS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.PROGRAM_RUN_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.PROGRAM_RUN_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.PROGRAM_RUN_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.PROGRAM_RUN_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.PROGRAM_RUN_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Real space cutoff for the Ewald sum.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE"
-      ]
-    }, {
-      "description": "Specify the directions on wich apply PBC. Important notice,  this only applies to the electrostatics. See the CELL section to specify the periodicity used for e.g. the pair lists. Typically the settings should be the same.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.PERIODIC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON"
-      ]
-    }, {
-      "description": "Specify which kind of solver to use to solve the Poisson equation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.POISSON_SOLVER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON"
-      ]
-    }, {
-      "description": "Type of scaling function used in the wavelet approach, the total energy depends on this choice,and the convergence with respect to cutoff depends on the selected scaling functions.Possible values are 8,14,16,20,24,30,40,50,60,100",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.WAVELET.SCF_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.WAVELET"
-      ]
-    }, {
-      "description": "Specifies the number of replica to take into consideration for the real part of the calculation. Default is letting the qmmm module decide how many replica you really need.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.PERIODIC.REPLICA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC"
-      ]
-    }, {
-      "description": "The indexes of the mm atoms that have this kind. This keyword can be repeated several times (useful if you have to specify many indexes).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.QM_KIND.MM_INDEX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.QM_KIND"
-      ]
-    }, {
-      "description": "The qm kind",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.QM_KIND.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.QM_KIND"
-      ]
-    }, {
-      "description": "Set the spherical cutoff for the QMMM electrostatic interaction. This acts like a charge multiplicative factor dependent on cutoff. For MM atoms farther than the SPHERICAL_CUTOFF(1) their charge is zero. The switch is performed with a smooth function: 0.5*(1-TANH((r-[SPH_CUT(1)-20*SPH_CUT(2)])/(SPH_CUT(2)))). Two values are required: the first one is the distance cutoff. The second one controls the stiffness of the smoothing.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.SPHERICAL_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM"
-      ]
-    }, {
-      "description": " This keyword enables the use of the internal GEEP library to generate the gaussian expansion of the MM potential. Using this keyword there's no need to provide the MM_POTENTIAL_FILENAME. It expects a number from 2 to 15 (the number of gaussian funtions to be used in the expansion.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.USE_GEEP_LIB",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM"
-      ]
-    }, {
-      "description": "Specify the value of the the force constant for the quadratic wall",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.WALLS.K",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.WALLS"
-      ]
-    }, {
-      "description": "Specifies the type of wall",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.WALLS.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.WALLS"
-      ]
-    }, {
-      "description": "Specify the value of the skin of the Wall in each dimension. The wall's effect is felt when atoms fall within the skin of the Wall.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.QMMM.WALLS.WALL_SKIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.WALLS"
-      ]
-    }, {
-      "description": "Specify the Maximum Values of the force. If the force of one atom exceed this value it's rescaled to the MAX_FORCE value.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.RESCALE_FORCES.MAX_FORCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.RESCALE_FORCES"
-      ]
-    }, {
-      "description": "Controls the calculation of the stress tensor. The combinations defined below are not implemented for all methods.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.STRESS_TENSOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL"
-      ]
-    }, {
-      "description": "Specify the lengths of the cell vectors A, B, and C, which defines the diagonal elements of h matrix for an orthorhombic cell. For non-orthorhombic cells it is possible either to specify the angles ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA keyword or alternatively use the keywords A, B, and C. The convention is that A lies along the X-axis, B is in the XY plane.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CELL.ABC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL"
-      ]
-    }, {
-      "description": "Specify the angles between the vectors A, B and C when using the ABC keyword. The convention is that A lies along the X-axis, B is in the XY plane. ALPHA is the angle between B and C, BETA is the angle between A and C and GAMMA the angle between A and B.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CELL.ALPHA_BETA_GAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL"
-      ]
-    }, {
-      "description": "Specify the Cartesian components for the cell vector A. This defines the first column of the h matrix.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CELL.A",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL"
-      ]
-    }, {
-      "description": "Specify the Cartesian components for the cell vector B. This defines the second column of the h matrix.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CELL.B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL"
-      ]
-    }, {
-      "description": "Specify the format of the cell file (if used)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CELL.CELL_FILE_FORMAT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL"
-      ]
-    }, {
-      "description": "Possibility to read the cell from an external file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CELL.CELL_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL"
-      ]
-    }, {
-      "description": "Specify the lengths of the cell vectors A, B, and C, which defines the diagonal elements of h matrix for an orthorhombic cell. For non-orthorhombic cells it is possible either to specify the angles ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA keyword or alternatively use the keywords A, B, and C. The convention is that A lies along the X-axis, B is in the XY plane.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CELL.CELL_REF.ABC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL.CELL_REF"
-      ]
-    }, {
-      "description": "Specify the angles between the vectors A, B and C when using the ABC keyword. The convention is that A lies along the X-axis, B is in the XY plane. ALPHA is the angle between B and C, BETA is the angle between A and C and GAMMA the angle between A and B.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CELL.CELL_REF.ALPHA_BETA_GAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL.CELL_REF"
-      ]
-    }, {
-      "description": "Specify the Cartesian components for the cell vector A. This defines the first column of the h matrix.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CELL.CELL_REF.A",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL.CELL_REF"
-      ]
-    }, {
-      "description": "Specify the Cartesian components for the cell vector B. This defines the second column of the h matrix.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CELL.CELL_REF.B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL.CELL_REF"
-      ]
-    }, {
-      "description": "Specify the format of the cell file (if used)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CELL.CELL_REF.CELL_FILE_FORMAT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL.CELL_REF"
-      ]
-    }, {
-      "description": "Possibility to read the cell from an external file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CELL.CELL_REF.CELL_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL.CELL_REF"
-      ]
-    }, {
-      "description": "Specify the Cartesian components for the cell vector C. This defines the third column of the h matrix.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CELL.CELL_REF.C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL.CELL_REF"
-      ]
-    }, {
-      "description": "Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, assuming it as a unit cell. This keyword affects only the CELL specification. The same keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to affect the coordinates specification.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CELL.CELL_REF.MULTIPLE_UNIT_CELL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL.CELL_REF"
-      ]
-    }, {
-      "description": "Specify the directions for which periodic boundary conditions (PBC) will be applied. Important notice: This applies to the generation of the pair lists as well as to the application of the PBCs to positions. See the POISSON section to specify the periodicity used for the electrostatics. Typically the settings should be the same.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CELL.CELL_REF.PERIODIC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL.CELL_REF"
-      ]
-    }, {
-      "description": "Imposes an initial cell symmetry.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CELL.CELL_REF.SYMMETRY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL.CELL_REF"
-      ]
-    }, {
-      "description": "Specify the Cartesian components for the cell vector C. This defines the third column of the h matrix.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CELL.C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL"
-      ]
-    }, {
-      "description": "Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, assuming it as a unit cell. This keyword affects only the CELL specification. The same keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to affect the coordinates specification.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CELL.MULTIPLE_UNIT_CELL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL"
-      ]
-    }, {
-      "description": "Specify the directions for which periodic boundary conditions (PBC) will be applied. Important notice: This applies to the generation of the pair lists as well as to the application of the PBCs to positions. See the POISSON section to specify the periodicity used for the electrostatics. Typically the settings should be the same.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CELL.PERIODIC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL"
-      ]
-    }, {
-      "description": "Imposes an initial cell symmetry.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CELL.SYMMETRY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the angle.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE.POINT"
-      ]
-    }, {
-      "description": "Specifies the indexes of 3 atoms/points defining the plane.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE_PLANE_PLANE.PLANE.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE_PLANE_PLANE.PLANE"
-      ]
-    }, {
-      "description": "Specify how the plane is defined: either by 3 atoms or by a fixed normal vector. At least one plane must be defined through atoms.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE_PLANE_PLANE.PLANE.DEF_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE_PLANE_PLANE.PLANE"
-      ]
-    }, {
-      "description": "Alternatively to 3 atoms/points one can define one of the two, planes by defining its NORMAL vector.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE_PLANE_PLANE.PLANE.NORMAL_VECTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE_PLANE_PLANE.PLANE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE_PLANE_PLANE.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE_PLANE_PLANE.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE_PLANE_PLANE.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE_PLANE_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE_PLANE_PLANE.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE_PLANE_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE_PLANE_PLANE.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE_PLANE_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specifies the index of atom/point defining the first pointof the first bond/line.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.BOND_ROTATION.P1_BOND1",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.BOND_ROTATION"
-      ]
-    }, {
-      "description": "Specifies the index of atom/point defining the first pointof the second bond/line.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.BOND_ROTATION.P1_BOND2",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.BOND_ROTATION"
-      ]
-    }, {
-      "description": "Specifies the index of atom/point defining the second pointof the first bond/line.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.BOND_ROTATION.P2_BOND1",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.BOND_ROTATION"
-      ]
-    }, {
-      "description": "Specifies the index of atom/point defining the second pointof the second bond/line.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.BOND_ROTATION.P2_BOND2",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.BOND_ROTATION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.BOND_ROTATION.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.BOND_ROTATION.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.BOND_ROTATION.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.BOND_ROTATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.BOND_ROTATION.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.BOND_ROTATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.BOND_ROTATION.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.BOND_ROTATION.POINT"
-      ]
-    }, {
-      "description": "Colvar function data. The order is an internal order. So if you decide to edit/modify/add these values by hand you should know very well what you are doing.!",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COLVAR_FUNC_INFO.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COLVAR_FUNC_INFO"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the angle.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE.POINT"
-      ]
-    }, {
-      "description": "Specifies the indexes of 3 atoms/points defining the plane.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE_PLANE_PLANE.PLANE.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE_PLANE_PLANE.PLANE"
-      ]
-    }, {
-      "description": "Specify how the plane is defined: either by 3 atoms or by a fixed normal vector. At least one plane must be defined through atoms.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE_PLANE_PLANE.PLANE.DEF_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE_PLANE_PLANE.PLANE"
-      ]
-    }, {
-      "description": "Alternatively to 3 atoms/points one can define one of the two, planes by defining its NORMAL vector.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE_PLANE_PLANE.PLANE.NORMAL_VECTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE_PLANE_PLANE.PLANE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE_PLANE_PLANE.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE_PLANE_PLANE.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE_PLANE_PLANE.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE_PLANE_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE_PLANE_PLANE.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE_PLANE_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE_PLANE_PLANE.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE_PLANE_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specifies the index of atom/point defining the first pointof the first bond/line.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.BOND_ROTATION.P1_BOND1",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.BOND_ROTATION"
-      ]
-    }, {
-      "description": "Specifies the index of atom/point defining the first pointof the second bond/line.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.BOND_ROTATION.P1_BOND2",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.BOND_ROTATION"
-      ]
-    }, {
-      "description": "Specifies the index of atom/point defining the second pointof the first bond/line.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.BOND_ROTATION.P2_BOND1",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.BOND_ROTATION"
-      ]
-    }, {
-      "description": "Specifies the index of atom/point defining the second pointof the second bond/line.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.BOND_ROTATION.P2_BOND2",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.BOND_ROTATION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.BOND_ROTATION.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.BOND_ROTATION.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.BOND_ROTATION.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.BOND_ROTATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.BOND_ROTATION.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.BOND_ROTATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.BOND_ROTATION.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.BOND_ROTATION.POINT"
-      ]
-    }, {
-      "description": "Colvar function data. The order is an internal order. So if you decide to edit/modify/add these values by hand you should know very well what you are doing.!",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COLVAR_FUNC_INFO.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COLVAR_FUNC_INFO"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points from which the distance is computed.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE.ATOMS_DISTANCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE.ATOMS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE.ATOMS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE.KINDS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE.KINDS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify the lambda parameter at the exponent of the conditioned distance function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE.ND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE.NN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specify the R0 parameter in the coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE.R0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION.ATOMS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "For the CV given by the multiplication of two coorination numbers, here specify indexes of the third set of atoms/points.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION.ATOMS_TO_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION.ATOMS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION.KINDS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "For the CV given by the multiplication of two coorination numbers, here specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION.KINDS_TO_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION.KINDS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "For the CV given by the multiplication of two coorination numbers,Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION.ND_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION.ND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "For the CV given by the multiplication of two coorination numbers,Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION.NN_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION.NN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION.POINT"
-      ]
-    }, {
-      "description": "For the CV given by the multiplication of two coorination numbers, specify the R0 parameter in the second coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION.R0_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specify the R0 parameter in the coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION.R0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the distance.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE"
-      ]
-    }, {
-      "description": "Define the axes along which the colvar should be evaluated",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE.AXIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points for the two bonds d1=(1-2) d2=(3-4).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_FUNCTION.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_FUNCTION"
-      ]
-    }, {
-      "description": "Specifies the coefficient in the function for the constraint. -1.0 has to be used for distance difference, 1.0 for distance addition",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_FUNCTION.COEFFICIENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_FUNCTION"
-      ]
-    }, {
-      "description": "Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_FUNCTION.PBC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_FUNCTION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_FUNCTION.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_FUNCTION.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_FUNCTION.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_FUNCTION.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_FUNCTION.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_FUNCTION.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_FUNCTION.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_FUNCTION.POINT"
-      ]
-    }, {
-      "description": "Specifies the atom/point index defining the point.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_POINT_PLANE.ATOM_POINT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_POINT_PLANE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the plane.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_POINT_PLANE.ATOMS_PLANE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_POINT_PLANE"
-      ]
-    }, {
-      "description": "Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_POINT_PLANE.PBC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_POINT_PLANE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_POINT_PLANE.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_POINT_PLANE.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_POINT_PLANE.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_POINT_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_POINT_PLANE.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_POINT_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_POINT_PLANE.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_POINT_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points defyining the gyration radius variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.GYRATION_RADIUS.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.GYRATION_RADIUS"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms defining the gyration radius.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.GYRATION_RADIUS.KINDS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.GYRATION_RADIUS"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.GYRATION_RADIUS.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.GYRATION_RADIUS.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.GYRATION_RADIUS.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.GYRATION_RADIUS.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.GYRATION_RADIUS.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.GYRATION_RADIUS.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.GYRATION_RADIUS.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.GYRATION_RADIUS.POINT"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HBP.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HBP"
-      ]
-    }, {
-      "description": "The number of points in the path",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HBP.NPOINTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HBP"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HBP.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HBP.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HBP.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HBP.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HBP.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HBP.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HBP.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HBP.POINT"
-      ]
-    }, {
-      "description": "Parameter used for computing the cutoff radius for searching the wannier centres around an atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HBP.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HBP"
-      ]
-    }, {
-      "description": "Parameter used for shifting each term in the sum",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HBP.SHIFT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HBP"
-      ]
-    }, {
-      "description": "Specify indexes of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM.HYDROGENS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify the LAMBDA parameter in the hydronium function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify the NH parameter in the hydronium function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM.NH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify indexes of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM.OXYGENS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM.PNH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM.PNO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM.POINT"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM.P",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM.QNH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM.QNO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM.Q",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify the ROH parameter in the coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM.ROH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify the ROO parameter in the coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM.ROO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION.ATOMS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION.ATOMS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION.KINDS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION.KINDS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specify the n0 parameter that sets the coordination of the species.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION.N0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION.ND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION.NN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION.POINT"
-      ]
-    }, {
-      "description": "Specify the R0 parameter in the coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION.R0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specify the gaussian width of used to build the population istogram.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION.SIGMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specifies the width of the Fermi-Dirac style smearing around RCUT.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.QPARM.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.QPARM.ATOMS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.QPARM.ATOMS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Specifies the L spherical harmonics from Ylm.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.QPARM.L",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.QPARM.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.QPARM.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.QPARM.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.QPARM.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.QPARM.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.QPARM.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.QPARM.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.QPARM.POINT"
-      ]
-    }, {
-      "description": "Specifies the distance cutoff for neighbors.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.QPARM.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the ring.At least 4 Atoms are needed.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RING_PUCKERING.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RING_PUCKERING"
-      ]
-    }, {
-      "description": "Indicate the coordinate to be used. Follow the Cremer-Pople definition for a N ring.0 is the total puckering variable Q,2..[N/2] are puckering coordinates.-2..-[N/2-1] are puckering angles.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RING_PUCKERING.COORDINATE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RING_PUCKERING"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RING_PUCKERING.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RING_PUCKERING.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RING_PUCKERING.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RING_PUCKERING.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RING_PUCKERING.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RING_PUCKERING.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RING_PUCKERING.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RING_PUCKERING.POINT"
-      ]
-    }, {
-      "description": "Whether the reference frames should be aligned to minimize the RMSD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RMSD.ALIGN_FRAMES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RMSD"
-      ]
-    }, {
-      "description": "Specify indexes of atoms building the subset.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RMSD.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RMSD"
-      ]
-    }, {
-      "description": "Specify positions of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RMSD.FRAME.COORD.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RMSD.FRAME.COORD"
-      ]
-    }, {
-      "description": "Name of the xyz file with coordinates (alternative to &COORD section)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RMSD.FRAME.COORD_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RMSD.FRAME"
-      ]
-    }, {
-      "description": "Define the subsytem used to compute the RMSD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RMSD.SUBSET_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RMSD"
-      ]
-    }, {
-      "description": "Specify weights of atoms building the subset.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RMSD.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RMSD"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the torsion.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.TORSION.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.TORSION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.TORSION.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.TORSION.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.TORSION.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.TORSION.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.TORSION.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.TORSION.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.TORSION.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.TORSION.POINT"
-      ]
-    }, {
-      "description": "Parameter used for computing the derivative with the Ridders method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.U.MIXED.DX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Specifies the functional form of the collective variable in mathematical notation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.U.MIXED.ENERGY_FUNCTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Checks that the error in computing the derivative is not larger than the value set. In case prints a warning message.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.U.MIXED.ERROR_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Defines the parameters of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.U.MIXED.PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.U.MIXED.UNITS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Defines the values of parameter of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.U.MIXED.VALUES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Defines the variables of the functional form. To allow an efficient mapping the order of the energy variables will be considered identical to the order of the force_eval in the force_eval_order list.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.U.MIXED.VARIABLES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.WC.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.WC"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.WC.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.WC.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.WC.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.WC.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.WC.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.WC.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.WC.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.WC.POINT"
-      ]
-    }, {
-      "description": "Parameter used for computing the cutoff radius for searching the wannier centres around an atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.WC.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.WC"
-      ]
-    }, {
-      "description": "If enabled, the absolute position of the atoms will be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_DIAG.ABSOLUTE_POSITION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_DIAG"
-      ]
-    }, {
-      "description": "Specifies the index of the atom/point.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_DIAG.ATOM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_DIAG"
-      ]
-    }, {
-      "description": "Define the component of the position vector which will be used as a colvar.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_DIAG.COMPONENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_DIAG"
-      ]
-    }, {
-      "description": "Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_DIAG.PBC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_DIAG"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_DIAG.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_DIAG.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_DIAG.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_DIAG.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_DIAG.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_DIAG.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_DIAG.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_DIAG.POINT"
-      ]
-    }, {
-      "description": "Specifies the index of the atoms/points A and B.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_OUTERDIAG.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_OUTERDIAG"
-      ]
-    }, {
-      "description": "Define the component of the position vector which will be used as a colvar for atom A.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_OUTERDIAG.COMPONENT_A",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_OUTERDIAG"
-      ]
-    }, {
-      "description": "Define the component of the position vector which will be used as a colvar for atom B.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_OUTERDIAG.COMPONENT_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_OUTERDIAG"
-      ]
-    }, {
-      "description": "Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_OUTERDIAG.PBC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_OUTERDIAG"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_OUTERDIAG.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_OUTERDIAG.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_OUTERDIAG.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_OUTERDIAG.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_OUTERDIAG.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_OUTERDIAG.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_OUTERDIAG.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_OUTERDIAG.POINT"
-      ]
-    }, {
-      "description": "Parameter used for computing the derivative of the combination of COLVARs with the Ridders method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.DX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR"
-      ]
-    }, {
-      "description": "Checks that the error in computing the derivative is not larger than the value set. In case prints a warning message.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.ERROR_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR"
-      ]
-    }, {
-      "description": "Specifies the function used to combine different COLVARs into one.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.FUNCTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR"
-      ]
-    }, {
-      "description": "Defines the parameters of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR"
-      ]
-    }, {
-      "description": "Defines the values of  parameter of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.VALUES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR"
-      ]
-    }, {
-      "description": "Specifies the name of the variable that parametrises the FUNCTION defining how COLVARS should be combined. The matching follows the same order of the COLVARS definition in the input file.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.VARIABLES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points from which the distance is computed.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE.ATOMS_DISTANCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE.ATOMS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE.ATOMS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE.KINDS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE.KINDS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify the lambda parameter at the exponent of the conditioned distance function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE.ND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE.NN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specify the R0 parameter in the coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE.R0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION.ATOMS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "For the CV given by the multiplication of two coorination numbers, here specify indexes of the third set of atoms/points.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION.ATOMS_TO_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION.ATOMS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION.KINDS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "For the CV given by the multiplication of two coorination numbers, here specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION.KINDS_TO_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION.KINDS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "For the CV given by the multiplication of two coorination numbers,Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION.ND_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION.ND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "For the CV given by the multiplication of two coorination numbers,Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION.NN_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION.NN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION.POINT"
-      ]
-    }, {
-      "description": "For the CV given by the multiplication of two coorination numbers, specify the R0 parameter in the second coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION.R0_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specify the R0 parameter in the coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION.R0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the distance.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE"
-      ]
-    }, {
-      "description": "Define the axes along which the colvar should be evaluated",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE.AXIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Whether the reference frames should be aligned to minimize the RMSD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.ALIGN_FRAMES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH"
-      ]
-    }, {
-      "description": "Specify indexes of atoms building the subset.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the angle.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE.POINT"
-      ]
-    }, {
-      "description": "Specifies the indexes of 3 atoms/points defining the plane.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE_PLANE_PLANE.PLANE.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE_PLANE_PLANE.PLANE"
-      ]
-    }, {
-      "description": "Specify how the plane is defined: either by 3 atoms or by a fixed normal vector. At least one plane must be defined through atoms.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE_PLANE_PLANE.PLANE.DEF_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE_PLANE_PLANE.PLANE"
-      ]
-    }, {
-      "description": "Alternatively to 3 atoms/points one can define one of the two, planes by defining its NORMAL vector.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE_PLANE_PLANE.PLANE.NORMAL_VECTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE_PLANE_PLANE.PLANE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE_PLANE_PLANE.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE_PLANE_PLANE.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE_PLANE_PLANE.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE_PLANE_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE_PLANE_PLANE.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE_PLANE_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE_PLANE_PLANE.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE_PLANE_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specifies the index of atom/point defining the first pointof the first bond/line.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.BOND_ROTATION.P1_BOND1",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.BOND_ROTATION"
-      ]
-    }, {
-      "description": "Specifies the index of atom/point defining the first pointof the second bond/line.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.BOND_ROTATION.P1_BOND2",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.BOND_ROTATION"
-      ]
-    }, {
-      "description": "Specifies the index of atom/point defining the second pointof the first bond/line.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.BOND_ROTATION.P2_BOND1",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.BOND_ROTATION"
-      ]
-    }, {
-      "description": "Specifies the index of atom/point defining the second pointof the second bond/line.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.BOND_ROTATION.P2_BOND2",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.BOND_ROTATION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.BOND_ROTATION.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.BOND_ROTATION.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.BOND_ROTATION.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.BOND_ROTATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.BOND_ROTATION.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.BOND_ROTATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.BOND_ROTATION.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.BOND_ROTATION.POINT"
-      ]
-    }, {
-      "description": "Colvar function data. The order is an internal order. So if you decide to edit/modify/add these values by hand you should know very well what you are doing.!",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COLVAR_FUNC_INFO.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COLVAR_FUNC_INFO"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points from which the distance is computed.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE.ATOMS_DISTANCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE.ATOMS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE.ATOMS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE.KINDS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE.KINDS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify the lambda parameter at the exponent of the conditioned distance function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE.ND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE.NN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specify the R0 parameter in the coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE.R0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION.ATOMS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "For the CV given by the multiplication of two coorination numbers, here specify indexes of the third set of atoms/points.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION.ATOMS_TO_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION.ATOMS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION.KINDS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "For the CV given by the multiplication of two coorination numbers, here specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION.KINDS_TO_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION.KINDS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "For the CV given by the multiplication of two coorination numbers,Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION.ND_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION.ND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "For the CV given by the multiplication of two coorination numbers,Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION.NN_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION.NN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION.POINT"
-      ]
-    }, {
-      "description": "For the CV given by the multiplication of two coorination numbers, specify the R0 parameter in the second coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION.R0_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specify the R0 parameter in the coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION.R0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the distance.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE"
-      ]
-    }, {
-      "description": "Define the axes along which the colvar should be evaluated",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE.AXIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points for the two bonds d1=(1-2) d2=(3-4).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_FUNCTION.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_FUNCTION"
-      ]
-    }, {
-      "description": "Specifies the coefficient in the function for the constraint. -1.0 has to be used for distance difference, 1.0 for distance addition",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_FUNCTION.COEFFICIENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_FUNCTION"
-      ]
-    }, {
-      "description": "Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_FUNCTION.PBC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_FUNCTION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_FUNCTION.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_FUNCTION.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_FUNCTION.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_FUNCTION.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_FUNCTION.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_FUNCTION.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_FUNCTION.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_FUNCTION.POINT"
-      ]
-    }, {
-      "description": "Specifies the atom/point index defining the point.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_POINT_PLANE.ATOM_POINT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_POINT_PLANE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the plane.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_POINT_PLANE.ATOMS_PLANE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_POINT_PLANE"
-      ]
-    }, {
-      "description": "Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_POINT_PLANE.PBC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_POINT_PLANE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_POINT_PLANE.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_POINT_PLANE.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_POINT_PLANE.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_POINT_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_POINT_PLANE.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_POINT_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_POINT_PLANE.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_POINT_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points defyining the gyration radius variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.GYRATION_RADIUS.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.GYRATION_RADIUS"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms defining the gyration radius.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.GYRATION_RADIUS.KINDS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.GYRATION_RADIUS"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.GYRATION_RADIUS.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.GYRATION_RADIUS.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.GYRATION_RADIUS.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.GYRATION_RADIUS.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.GYRATION_RADIUS.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.GYRATION_RADIUS.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.GYRATION_RADIUS.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.GYRATION_RADIUS.POINT"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HBP.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HBP"
-      ]
-    }, {
-      "description": "The number of points in the path",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HBP.NPOINTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HBP"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HBP.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HBP.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HBP.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HBP.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HBP.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HBP.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HBP.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HBP.POINT"
-      ]
-    }, {
-      "description": "Parameter used for computing the cutoff radius for searching the wannier centres around an atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HBP.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HBP"
-      ]
-    }, {
-      "description": "Parameter used for shifting each term in the sum",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HBP.SHIFT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HBP"
-      ]
-    }, {
-      "description": "Specify indexes of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM.HYDROGENS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify the LAMBDA parameter in the hydronium function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify the NH parameter in the hydronium function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM.NH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify indexes of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM.OXYGENS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM.PNH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM.PNO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM.POINT"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM.P",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM.QNH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM.QNO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM.Q",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify the ROH parameter in the coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM.ROH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify the ROO parameter in the coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM.ROO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION.ATOMS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION.ATOMS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION.KINDS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION.KINDS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specify the n0 parameter that sets the coordination of the species.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION.N0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION.ND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION.NN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION.POINT"
-      ]
-    }, {
-      "description": "Specify the R0 parameter in the coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION.R0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specify the gaussian width of used to build the population istogram.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION.SIGMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specifies the width of the Fermi-Dirac style smearing around RCUT.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.QPARM.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.QPARM.ATOMS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.QPARM.ATOMS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Specifies the L spherical harmonics from Ylm.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.QPARM.L",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.QPARM.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.QPARM.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.QPARM.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.QPARM.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.QPARM.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.QPARM.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.QPARM.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.QPARM.POINT"
-      ]
-    }, {
-      "description": "Specifies the distance cutoff for neighbors.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.QPARM.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the ring.At least 4 Atoms are needed.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RING_PUCKERING.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RING_PUCKERING"
-      ]
-    }, {
-      "description": "Indicate the coordinate to be used. Follow the Cremer-Pople definition for a N ring.0 is the total puckering variable Q,2..[N/2] are puckering coordinates.-2..-[N/2-1] are puckering angles.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RING_PUCKERING.COORDINATE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RING_PUCKERING"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RING_PUCKERING.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RING_PUCKERING.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RING_PUCKERING.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RING_PUCKERING.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RING_PUCKERING.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RING_PUCKERING.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RING_PUCKERING.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RING_PUCKERING.POINT"
-      ]
-    }, {
-      "description": "Whether the reference frames should be aligned to minimize the RMSD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RMSD.ALIGN_FRAMES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RMSD"
-      ]
-    }, {
-      "description": "Specify indexes of atoms building the subset.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RMSD.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RMSD"
-      ]
-    }, {
-      "description": "Specify positions of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RMSD.FRAME.COORD.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RMSD.FRAME.COORD"
-      ]
-    }, {
-      "description": "Name of the xyz file with coordinates (alternative to &COORD section)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RMSD.FRAME.COORD_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RMSD.FRAME"
-      ]
-    }, {
-      "description": "Define the subsytem used to compute the RMSD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RMSD.SUBSET_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RMSD"
-      ]
-    }, {
-      "description": "Specify weights of atoms building the subset.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RMSD.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RMSD"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the torsion.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.TORSION.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.TORSION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.TORSION.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.TORSION.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.TORSION.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.TORSION.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.TORSION.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.TORSION.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.TORSION.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.TORSION.POINT"
-      ]
-    }, {
-      "description": "Parameter used for computing the derivative with the Ridders method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.U.MIXED.DX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Specifies the functional form of the collective variable in mathematical notation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.U.MIXED.ENERGY_FUNCTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Checks that the error in computing the derivative is not larger than the value set. In case prints a warning message.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.U.MIXED.ERROR_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Defines the parameters of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.U.MIXED.PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.U.MIXED.UNITS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Defines the values of parameter of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.U.MIXED.VALUES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Defines the variables of the functional form. To allow an efficient mapping the order of the energy variables will be considered identical to the order of the force_eval in the force_eval_order list.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.U.MIXED.VARIABLES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.WC.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.WC"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.WC.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.WC.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.WC.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.WC.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.WC.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.WC.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.WC.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.WC.POINT"
-      ]
-    }, {
-      "description": "Parameter used for computing the cutoff radius for searching the wannier centres around an atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.WC.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.WC"
-      ]
-    }, {
-      "description": "If enabled, the absolute position of the atoms will be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_DIAG.ABSOLUTE_POSITION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_DIAG"
-      ]
-    }, {
-      "description": "Specifies the index of the atom/point.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_DIAG.ATOM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_DIAG"
-      ]
-    }, {
-      "description": "Define the component of the position vector which will be used as a colvar.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_DIAG.COMPONENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_DIAG"
-      ]
-    }, {
-      "description": "Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_DIAG.PBC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_DIAG"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_DIAG.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_DIAG.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_DIAG.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_DIAG.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_DIAG.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_DIAG.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_DIAG.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_DIAG.POINT"
-      ]
-    }, {
-      "description": "Specifies the index of the atoms/points A and B.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_OUTERDIAG.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_OUTERDIAG"
-      ]
-    }, {
-      "description": "Define the component of the position vector which will be used as a colvar for atom A.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_OUTERDIAG.COMPONENT_A",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_OUTERDIAG"
-      ]
-    }, {
-      "description": "Define the component of the position vector which will be used as a colvar for atom B.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_OUTERDIAG.COMPONENT_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_OUTERDIAG"
-      ]
-    }, {
-      "description": "Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_OUTERDIAG.PBC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_OUTERDIAG"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_OUTERDIAG.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_OUTERDIAG.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_OUTERDIAG.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_OUTERDIAG.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_OUTERDIAG.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_OUTERDIAG.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_OUTERDIAG.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_OUTERDIAG.POINT"
-      ]
-    }, {
-      "description": "Settings for DISTANCES_RMSD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.DISTANCES_RMSD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH"
-      ]
-    }, {
-      "description": "Specify positions of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.FRAME.COORD.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.FRAME.COORD"
-      ]
-    }, {
-      "description": "Name of the xyz file with coordinates (alternative to &COORD section)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.FRAME.COORD_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.FRAME"
-      ]
-    }, {
-      "description": "Specifies the ith element of the vector valued function that defines the reaction path. This keyword needs to repeat exactly Q times, and the order must match the order of the colvars. The VARIABLE (e.g. T) which parametrises the curve can be used as the target of a constraint.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.FUNCTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH"
-      ]
-    }, {
-      "description": "Specifies the exponent of the Gaussian used in the integral representation of the colvar.The shape of the space orthogonal to the reaction path is defined by this choice. In the limit of large values, it is given by the plane orthogonal to the path.In practice, modest values are required for stable numerical integration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.MAP.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.MAP"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.MAP.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.MAP"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.MAP.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.MAP"
-      ]
-    }, {
-      "description": "Distance between two gridpoints for the grid on the COLVAR",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.MAP.GRID_SPACING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.MAP"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.MAP.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.MAP"
-      ]
-    }, {
-      "description": "The range of of the grid of the COLVAR.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.MAP.RANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.MAP"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.MAP.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.MAP"
-      ]
-    }, {
-      "description": "The range of VARIABLE used for the parametrisation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.RANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH"
-      ]
-    }, {
-      "description": "Settings for RMSD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.RMSD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH"
-      ]
-    }, {
-      "description": "Step size in the numerical integration, a few thousand points are common, and the proper number also depends on LAMBDA.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.STEP_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH"
-      ]
-    }, {
-      "description": "Define the subsytem used to compute the RMSD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.SUBSET_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH"
-      ]
-    }, {
-      "description": "Specifies the name of the variable that parametrises the FUNCTION defining the reaction path.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.VARIABLE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points for the two bonds d1=(1-2) d2=(3-4).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FUNCTION.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FUNCTION"
-      ]
-    }, {
-      "description": "Specifies the coefficient in the function for the constraint. -1.0 has to be used for distance difference, 1.0 for distance addition",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FUNCTION.COEFFICIENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FUNCTION"
-      ]
-    }, {
-      "description": "Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FUNCTION.PBC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FUNCTION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FUNCTION.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FUNCTION.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FUNCTION.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FUNCTION.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FUNCTION.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FUNCTION.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FUNCTION.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FUNCTION.POINT"
-      ]
-    }, {
-      "description": "Specifies the atom/point index defining the point.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_POINT_PLANE.ATOM_POINT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_POINT_PLANE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the plane.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_POINT_PLANE.ATOMS_PLANE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_POINT_PLANE"
-      ]
-    }, {
-      "description": "Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_POINT_PLANE.PBC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_POINT_PLANE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_POINT_PLANE.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_POINT_PLANE.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_POINT_PLANE.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_POINT_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_POINT_PLANE.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_POINT_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_POINT_PLANE.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_POINT_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points defyining the gyration radius variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.GYRATION_RADIUS.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.GYRATION_RADIUS"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms defining the gyration radius.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.GYRATION_RADIUS.KINDS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.GYRATION_RADIUS"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.GYRATION_RADIUS.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.GYRATION_RADIUS.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.GYRATION_RADIUS.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.GYRATION_RADIUS.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.GYRATION_RADIUS.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.GYRATION_RADIUS.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.GYRATION_RADIUS.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.GYRATION_RADIUS.POINT"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HBP.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HBP"
-      ]
-    }, {
-      "description": "The number of points in the path",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HBP.NPOINTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HBP"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HBP.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HBP.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HBP.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HBP.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HBP.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HBP.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HBP.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HBP.POINT"
-      ]
-    }, {
-      "description": "Parameter used for computing the cutoff radius for searching the wannier centres around an atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HBP.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HBP"
-      ]
-    }, {
-      "description": "Parameter used for shifting each term in the sum",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HBP.SHIFT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HBP"
-      ]
-    }, {
-      "description": "Specify indexes of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM.HYDROGENS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify the LAMBDA parameter in the hydronium function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify the NH parameter in the hydronium function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM.NH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify indexes of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM.OXYGENS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM.PNH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM.PNO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM.POINT"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM.P",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM.QNH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM.QNO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM.Q",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify the ROH parameter in the coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM.ROH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify the ROO parameter in the coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM.ROO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION.ATOMS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION.ATOMS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION.KINDS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION.KINDS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specify the n0 parameter that sets the coordination of the species.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION.N0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION.ND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION.NN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION.POINT"
-      ]
-    }, {
-      "description": "Specify the R0 parameter in the coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION.R0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specify the gaussian width of used to build the population istogram.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION.SIGMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specifies the width of the Fermi-Dirac style smearing around RCUT.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.QPARM.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.QPARM.ATOMS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.QPARM.ATOMS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Specifies the L spherical harmonics from Ylm.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.QPARM.L",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.QPARM.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.QPARM.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.QPARM.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.QPARM.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.QPARM.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.QPARM.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.QPARM.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.QPARM.POINT"
-      ]
-    }, {
-      "description": "Specifies the distance cutoff for neighbors.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.QPARM.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Whether the reference frames should be aligned to minimize the RMSD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.ALIGN_FRAMES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH"
-      ]
-    }, {
-      "description": "Specify indexes of atoms building the subset.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the angle.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE.POINT"
-      ]
-    }, {
-      "description": "Specifies the indexes of 3 atoms/points defining the plane.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE_PLANE_PLANE.PLANE.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE_PLANE_PLANE.PLANE"
-      ]
-    }, {
-      "description": "Specify how the plane is defined: either by 3 atoms or by a fixed normal vector. At least one plane must be defined through atoms.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE_PLANE_PLANE.PLANE.DEF_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE_PLANE_PLANE.PLANE"
-      ]
-    }, {
-      "description": "Alternatively to 3 atoms/points one can define one of the two, planes by defining its NORMAL vector.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE_PLANE_PLANE.PLANE.NORMAL_VECTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE_PLANE_PLANE.PLANE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE_PLANE_PLANE.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE_PLANE_PLANE.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE_PLANE_PLANE.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE_PLANE_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE_PLANE_PLANE.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE_PLANE_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE_PLANE_PLANE.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE_PLANE_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specifies the index of atom/point defining the first pointof the first bond/line.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.BOND_ROTATION.P1_BOND1",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.BOND_ROTATION"
-      ]
-    }, {
-      "description": "Specifies the index of atom/point defining the first pointof the second bond/line.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.BOND_ROTATION.P1_BOND2",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.BOND_ROTATION"
-      ]
-    }, {
-      "description": "Specifies the index of atom/point defining the second pointof the first bond/line.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.BOND_ROTATION.P2_BOND1",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.BOND_ROTATION"
-      ]
-    }, {
-      "description": "Specifies the index of atom/point defining the second pointof the second bond/line.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.BOND_ROTATION.P2_BOND2",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.BOND_ROTATION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.BOND_ROTATION.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.BOND_ROTATION.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.BOND_ROTATION.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.BOND_ROTATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.BOND_ROTATION.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.BOND_ROTATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.BOND_ROTATION.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.BOND_ROTATION.POINT"
-      ]
-    }, {
-      "description": "Colvar function data. The order is an internal order. So if you decide to edit/modify/add these values by hand you should know very well what you are doing.!",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COLVAR_FUNC_INFO.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COLVAR_FUNC_INFO"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points from which the distance is computed.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE.ATOMS_DISTANCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE.ATOMS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE.ATOMS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE.KINDS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE.KINDS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify the lambda parameter at the exponent of the conditioned distance function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE.ND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE.NN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specify the R0 parameter in the coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE.R0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION.ATOMS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "For the CV given by the multiplication of two coorination numbers, here specify indexes of the third set of atoms/points.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION.ATOMS_TO_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION.ATOMS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION.KINDS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "For the CV given by the multiplication of two coorination numbers, here specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION.KINDS_TO_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION.KINDS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "For the CV given by the multiplication of two coorination numbers,Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION.ND_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION.ND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "For the CV given by the multiplication of two coorination numbers,Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION.NN_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION.NN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION.POINT"
-      ]
-    }, {
-      "description": "For the CV given by the multiplication of two coorination numbers, specify the R0 parameter in the second coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION.R0_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specify the R0 parameter in the coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION.R0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the distance.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE"
-      ]
-    }, {
-      "description": "Define the axes along which the colvar should be evaluated",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE.AXIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE.POINT"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points for the two bonds d1=(1-2) d2=(3-4).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_FUNCTION.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_FUNCTION"
-      ]
-    }, {
-      "description": "Specifies the coefficient in the function for the constraint. -1.0 has to be used for distance difference, 1.0 for distance addition",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_FUNCTION.COEFFICIENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_FUNCTION"
-      ]
-    }, {
-      "description": "Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_FUNCTION.PBC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_FUNCTION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_FUNCTION.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_FUNCTION.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_FUNCTION.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_FUNCTION.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_FUNCTION.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_FUNCTION.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_FUNCTION.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_FUNCTION.POINT"
-      ]
-    }, {
-      "description": "Specifies the atom/point index defining the point.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_POINT_PLANE.ATOM_POINT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_POINT_PLANE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the plane.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_POINT_PLANE.ATOMS_PLANE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_POINT_PLANE"
-      ]
-    }, {
-      "description": "Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_POINT_PLANE.PBC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_POINT_PLANE"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_POINT_PLANE.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_POINT_PLANE.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_POINT_PLANE.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_POINT_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_POINT_PLANE.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_POINT_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_POINT_PLANE.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_POINT_PLANE.POINT"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points defyining the gyration radius variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.GYRATION_RADIUS.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.GYRATION_RADIUS"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms defining the gyration radius.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.GYRATION_RADIUS.KINDS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.GYRATION_RADIUS"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.GYRATION_RADIUS.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.GYRATION_RADIUS.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.GYRATION_RADIUS.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.GYRATION_RADIUS.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.GYRATION_RADIUS.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.GYRATION_RADIUS.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.GYRATION_RADIUS.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.GYRATION_RADIUS.POINT"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HBP.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HBP"
-      ]
-    }, {
-      "description": "The number of points in the path",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HBP.NPOINTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HBP"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HBP.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HBP.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HBP.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HBP.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HBP.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HBP.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HBP.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HBP.POINT"
-      ]
-    }, {
-      "description": "Parameter used for computing the cutoff radius for searching the wannier centres around an atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HBP.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HBP"
-      ]
-    }, {
-      "description": "Parameter used for shifting each term in the sum",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HBP.SHIFT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HBP"
-      ]
-    }, {
-      "description": "Specify indexes of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM.HYDROGENS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify the LAMBDA parameter in the hydronium function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify the NH parameter in the hydronium function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM.NH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify indexes of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM.OXYGENS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM.PNH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM.PNO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM.POINT"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM.P",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM.QNH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM.QNO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM.Q",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify the ROH parameter in the coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM.ROH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify the ROO parameter in the coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM.ROO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION.ATOMS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION.ATOMS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION.KINDS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specify alternatively kinds of atoms building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION.KINDS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specify the n0 parameter that sets the coordination of the species.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION.N0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Sets the value of the denominator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION.ND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Sets the value of the numerator of the exponential factorin the coordination FUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION.NN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION.POINT"
-      ]
-    }, {
-      "description": "Specify the R0 parameter in the coordination function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION.R0",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specify the gaussian width of used to build the population istogram.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION.SIGMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Specifies the width of the Fermi-Dirac style smearing around RCUT.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.QPARM.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.QPARM.ATOMS_FROM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Specify indexes of atoms/points building the coordination variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.QPARM.ATOMS_TO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Specifies the L spherical harmonics from Ylm.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.QPARM.L",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.QPARM.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.QPARM.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.QPARM.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.QPARM.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.QPARM.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.QPARM.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.QPARM.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.QPARM.POINT"
-      ]
-    }, {
-      "description": "Specifies the distance cutoff for neighbors.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.QPARM.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the ring.At least 4 Atoms are needed.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RING_PUCKERING.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RING_PUCKERING"
-      ]
-    }, {
-      "description": "Indicate the coordinate to be used. Follow the Cremer-Pople definition for a N ring.0 is the total puckering variable Q,2..[N/2] are puckering coordinates.-2..-[N/2-1] are puckering angles.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RING_PUCKERING.COORDINATE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RING_PUCKERING"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RING_PUCKERING.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RING_PUCKERING.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RING_PUCKERING.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RING_PUCKERING.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RING_PUCKERING.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RING_PUCKERING.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RING_PUCKERING.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RING_PUCKERING.POINT"
-      ]
-    }, {
-      "description": "Whether the reference frames should be aligned to minimize the RMSD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RMSD.ALIGN_FRAMES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RMSD"
-      ]
-    }, {
-      "description": "Specify indexes of atoms building the subset.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RMSD.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RMSD"
-      ]
-    }, {
-      "description": "Specify positions of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RMSD.FRAME.COORD.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RMSD.FRAME.COORD"
-      ]
-    }, {
-      "description": "Name of the xyz file with coordinates (alternative to &COORD section)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RMSD.FRAME.COORD_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RMSD.FRAME"
-      ]
-    }, {
-      "description": "Define the subsytem used to compute the RMSD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RMSD.SUBSET_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RMSD"
-      ]
-    }, {
-      "description": "Specify weights of atoms building the subset.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RMSD.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RMSD"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the torsion.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.TORSION.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.TORSION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.TORSION.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.TORSION.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.TORSION.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.TORSION.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.TORSION.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.TORSION.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.TORSION.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.TORSION.POINT"
-      ]
-    }, {
-      "description": "Parameter used for computing the derivative with the Ridders method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.U.MIXED.DX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Specifies the functional form of the collective variable in mathematical notation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.U.MIXED.ENERGY_FUNCTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Checks that the error in computing the derivative is not larger than the value set. In case prints a warning message.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.U.MIXED.ERROR_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Defines the parameters of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.U.MIXED.PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.U.MIXED.UNITS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Defines the values of parameter of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.U.MIXED.VALUES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Defines the variables of the functional form. To allow an efficient mapping the order of the energy variables will be considered identical to the order of the force_eval in the force_eval_order list.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.U.MIXED.VARIABLES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.WC.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.WC"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.WC.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.WC.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.WC.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.WC.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.WC.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.WC.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.WC.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.WC.POINT"
-      ]
-    }, {
-      "description": "Parameter used for computing the cutoff radius for searching the wannier centres around an atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.WC.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.WC"
-      ]
-    }, {
-      "description": "If enabled, the absolute position of the atoms will be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_DIAG.ABSOLUTE_POSITION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_DIAG"
-      ]
-    }, {
-      "description": "Specifies the index of the atom/point.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_DIAG.ATOM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_DIAG"
-      ]
-    }, {
-      "description": "Define the component of the position vector which will be used as a colvar.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_DIAG.COMPONENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_DIAG"
-      ]
-    }, {
-      "description": "Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_DIAG.PBC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_DIAG"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_DIAG.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_DIAG.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_DIAG.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_DIAG.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_DIAG.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_DIAG.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_DIAG.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_DIAG.POINT"
-      ]
-    }, {
-      "description": "Specifies the index of the atoms/points A and B.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_OUTERDIAG.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_OUTERDIAG"
-      ]
-    }, {
-      "description": "Define the component of the position vector which will be used as a colvar for atom A.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_OUTERDIAG.COMPONENT_A",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_OUTERDIAG"
-      ]
-    }, {
-      "description": "Define the component of the position vector which will be used as a colvar for atom B.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_OUTERDIAG.COMPONENT_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_OUTERDIAG"
-      ]
-    }, {
-      "description": "Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_OUTERDIAG.PBC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_OUTERDIAG"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_OUTERDIAG.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_OUTERDIAG.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_OUTERDIAG.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_OUTERDIAG.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_OUTERDIAG.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_OUTERDIAG.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_OUTERDIAG.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_OUTERDIAG.POINT"
-      ]
-    }, {
-      "description": "Settings for DISTANCES_RMSD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.DISTANCES_RMSD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH"
-      ]
-    }, {
-      "description": "Specify positions of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.FRAME.COORD.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.FRAME.COORD"
-      ]
-    }, {
-      "description": "Name of the xyz file with coordinates (alternative to &COORD section)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.FRAME.COORD_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.FRAME"
-      ]
-    }, {
-      "description": "Specifies the ith element of the vector valued function that defines the reaction path. This keyword needs to repeat exactly Q times, and the order must match the order of the colvars. The VARIABLE (e.g. T) which parametrises the curve can be used as the target of a constraint.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.FUNCTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH"
-      ]
-    }, {
-      "description": "Specifies the exponent of the Gaussian used in the integral representation of the colvar.The shape of the space orthogonal to the reaction path is defined by this choice. In the limit of large values, it is given by the plane orthogonal to the path.In practice, modest values are required for stable numerical integration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.MAP.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.MAP"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.MAP.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.MAP"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.MAP.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.MAP"
-      ]
-    }, {
-      "description": "Distance between two gridpoints for the grid on the COLVAR",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.MAP.GRID_SPACING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.MAP"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.MAP.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.MAP"
-      ]
-    }, {
-      "description": "The range of of the grid of the COLVAR.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.MAP.RANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.MAP"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.MAP.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.MAP"
-      ]
-    }, {
-      "description": "The range of VARIABLE used for the parametrisation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.RANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH"
-      ]
-    }, {
-      "description": "Settings for RMSD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.RMSD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH"
-      ]
-    }, {
-      "description": "Step size in the numerical integration, a few thousand points are common, and the proper number also depends on LAMBDA.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.STEP_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH"
-      ]
-    }, {
-      "description": "Define the subsytem used to compute the RMSD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.SUBSET_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH"
-      ]
-    }, {
-      "description": "Specifies the name of the variable that parametrises the FUNCTION defining the reaction path.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.VARIABLE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the ring.At least 4 Atoms are needed.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.RING_PUCKERING.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.RING_PUCKERING"
-      ]
-    }, {
-      "description": "Indicate the coordinate to be used. Follow the Cremer-Pople definition for a N ring.0 is the total puckering variable Q,2..[N/2] are puckering coordinates.-2..-[N/2-1] are puckering angles.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.RING_PUCKERING.COORDINATE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.RING_PUCKERING"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.RING_PUCKERING.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.RING_PUCKERING.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.RING_PUCKERING.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.RING_PUCKERING.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.RING_PUCKERING.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.RING_PUCKERING.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.RING_PUCKERING.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.RING_PUCKERING.POINT"
-      ]
-    }, {
-      "description": "Whether the reference frames should be aligned to minimize the RMSD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.RMSD.ALIGN_FRAMES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.RMSD"
-      ]
-    }, {
-      "description": "Specify indexes of atoms building the subset.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.RMSD.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.RMSD"
-      ]
-    }, {
-      "description": "Specify positions of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.RMSD.FRAME.COORD.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.RMSD.FRAME.COORD"
-      ]
-    }, {
-      "description": "Name of the xyz file with coordinates (alternative to &COORD section)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.RMSD.FRAME.COORD_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.RMSD.FRAME"
-      ]
-    }, {
-      "description": "Define the subsytem used to compute the RMSD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.RMSD.SUBSET_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.RMSD"
-      ]
-    }, {
-      "description": "Specify weights of atoms building the subset.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.RMSD.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.RMSD"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the torsion.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.TORSION.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.TORSION"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.TORSION.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.TORSION.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.TORSION.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.TORSION.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.TORSION.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.TORSION.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.TORSION.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.TORSION.POINT"
-      ]
-    }, {
-      "description": "Parameter used for computing the derivative with the Ridders method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.U.MIXED.DX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Specifies the functional form of the collective variable in mathematical notation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.U.MIXED.ENERGY_FUNCTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Checks that the error in computing the derivative is not larger than the value set. In case prints a warning message.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.U.MIXED.ERROR_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Defines the parameters of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.U.MIXED.PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.U.MIXED.UNITS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Defines the values of parameter of the functional form",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.U.MIXED.VALUES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Defines the variables of the functional form. To allow an efficient mapping the order of the energy variables will be considered identical to the order of the force_eval in the force_eval_order list.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.U.MIXED.VARIABLES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.U.MIXED"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.WC.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.WC"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.WC.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.WC.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.WC.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.WC.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.WC.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.WC.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.WC.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.WC.POINT"
-      ]
-    }, {
-      "description": "Parameter used for computing the cutoff radius for searching the wannier centres around an atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.WC.RCUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.WC"
-      ]
-    }, {
-      "description": "If enabled, the absolute position of the atoms will be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_DIAG.ABSOLUTE_POSITION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_DIAG"
-      ]
-    }, {
-      "description": "Specifies the index of the atom/point.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_DIAG.ATOM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_DIAG"
-      ]
-    }, {
-      "description": "Define the component of the position vector which will be used as a colvar.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_DIAG.COMPONENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_DIAG"
-      ]
-    }, {
-      "description": "Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_DIAG.PBC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_DIAG"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_DIAG.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_DIAG.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_DIAG.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_DIAG.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_DIAG.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_DIAG.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_DIAG.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_DIAG.POINT"
-      ]
-    }, {
-      "description": "Specifies the index of the atoms/points A and B.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_OUTERDIAG.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_OUTERDIAG"
-      ]
-    }, {
-      "description": "Define the component of the position vector which will be used as a colvar for atom A.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_OUTERDIAG.COMPONENT_A",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_OUTERDIAG"
-      ]
-    }, {
-      "description": "Define the component of the position vector which will be used as a colvar for atom B.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_OUTERDIAG.COMPONENT_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_OUTERDIAG"
-      ]
-    }, {
-      "description": "Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_OUTERDIAG.PBC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_OUTERDIAG"
-      ]
-    }, {
-      "description": "Specifies the indexes of atoms defining the geometrical center",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_OUTERDIAG.POINT.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_OUTERDIAG.POINT"
-      ]
-    }, {
-      "description": "Chooses the type of geometrical point",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_OUTERDIAG.POINT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_OUTERDIAG.POINT"
-      ]
-    }, {
-      "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_OUTERDIAG.POINT.WEIGHTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_OUTERDIAG.POINT"
-      ]
-    }, {
-      "description": "Specifies the xyz of the fixed point (if the case)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_OUTERDIAG.POINT.XYZ",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_OUTERDIAG.POINT"
-      ]
-    }, {
-      "description": "The atomic coordinates in the format:<p><tt>ATOMIC_KIND  X Y Z  MOLNAME</tt></p>The <tt>MOLNAME</tt> is optional. If not provided the molecule name is internally created. All other fields after <tt>MOLNAME</tt> are simply ignored.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COORD.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COORD"
-      ]
-    }, {
-      "description": "Specify if the coordinateds in input are scaled.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COORD.SCALED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COORD"
-      ]
-    }, {
-      "description": "Specify the unit of measurement for the coordinates in inputAll available CP2K units can be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.COORD.UNIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COORD"
-      ]
-    }, {
-      "description": "The core particle coordinates in the format:<p><tt>ATOMIC_KIND  X Y Z  ATOMIC_INDEX</tt></p>The <tt>ATOMIC_INDEX</tt> refers to the atom the core particle belongs to.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CORE_COORD.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CORE_COORD"
-      ]
-    }, {
-      "description": "Specify if the coordinateds in input are scaled.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CORE_COORD.SCALED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CORE_COORD"
-      ]
-    }, {
-      "description": "Specify the unit of measurement for the coordinates in inputAll available CP2K units can be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CORE_COORD.UNIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CORE_COORD"
-      ]
-    }, {
-      "description": "The core particle velocities in the format:<p><tt><big>v<sub>x</sub> v<sub>y</sub> v<sub>z</sub></big></tt></p>The same order as for the core particle coordinates is assumed.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.CORE_VELOCITY.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CORE_VELOCITY"
-      ]
-    }, {
-      "description": "The polarizability for scalar-isotropic polarization using SCP with FIST as the driver",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.ALPHA_SCP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "The normalization of the basis set for auxiliary density matrix method",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.AUX_BASIS_FIT_NORMALIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "The normalization of the auxliliary basis set",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.AUX_BASIS_NORMALIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "The auxliliary basis set (GTO type)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.AUX_BASIS_SET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "The auxliliary basis set (GTO type) for auxiliary density matrix method",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.AUX_FIT_BASIS_SET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "<u>CP2K Basis Set Standard Format</u>\n<pre>\nElement symbol  Name of the basis set  Alias names\nnset (repeat the following block of lines nset times)\nn lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)\na(1)      c(1,l,1)      c(1,l,2) ...      c(1,l,nshell(l)-1)      c(1,l,nshell(l)), l=lmin,lmax\na(2)      c(2,l,1)      c(2,l,2) ...      c(2,l,nshell(l)-1)      c(2,l,nshell(l)), l=lmin,lmax\n .         .             .                 .                       .\n .         .             .                 .                       .\n .         .             .                 .                       .\na(nexp-1) c(nexp-1,l,1) c(nexp-1,l,2) ... c(nexp-1,l,nshell(l)-1) c(nexp-1,l,nshell(l)), l=lmin,lmax\na(nexp)   c(nexp,l,1)   c(nexp,l,2)   ... c(nexp,l,nshell(l)-1)   c(nexp,l,nshell(l)), l=lmin,lmax\n\n\nnset     : Number of exponent sets\nn        : Principle quantum number (only for orbital label printing)\nlmax     : Maximum angular momentum quantum number l\nlmin     : Minimum angular momentum quantum number l\nnshell(l): Number of shells for angular momentum quantum number l\na        : Exponent\nc        : Contraction coefficient\n</pre>\nSource: ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-127-308733/BASIS_MOLOPT_JCP.txt",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.BASIS.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.BASIS"
-      ]
-    }, {
-      "description": "The normalization of the auxliliary basis set",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.BASIS_NORMALIZATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "The primary Gaussian basis set (NONE implies no basis used, meaningful with GHOST)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.BASIS_SET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "Angular momentum quantum number of theorbitals whose occupation is changed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.BS.ALPHA.L",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.BS.ALPHA"
-      ]
-    }, {
-      "description": "Orbital ccupation change per angular momentum quantum number.In unrestricted calculations applied to spin alpha.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.BS.ALPHA.NEL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.BS.ALPHA"
-      ]
-    }, {
-      "description": "Principal quantum number of theorbitals whose occupation is changed. Default is the first not occupied",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.BS.ALPHA.N",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.BS.ALPHA"
-      ]
-    }, {
-      "description": "Angular momentum quantum number of theorbitals of beta spin whose occupation is changed.Active only for unrestricted calculations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.BS.BETA.L",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.BS.BETA"
-      ]
-    }, {
-      "description": "Orbital ccupation change per angular momentum quantum number.Applied to spin beta and active only in unrestricted calculations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.BS.BETA.NEL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.BS.BETA"
-      ]
-    }, {
-      "description": "Principal quantum number of theorbitals of beta spin whose occupation is changed. Default is the first not occupied.Active only for unrestricted calculations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.BS.BETA.N",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.BS.BETA"
-      ]
-    }, {
-      "description": "controls the activation of the BS section",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.BS.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.BS"
-      ]
-    }, {
-      "description": "Corrects the effective nuclear charge",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.CORE_CORRECTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "The occupation constraint is enforced until this threshold value for the SCF convergence criterion is reached",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U.ENFORCE_OCCUPATION.EPS_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U.ENFORCE_OCCUPATION"
-      ]
-    }, {
-      "description": "The occupation constraint is applied for this number of initial SCF iterations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U.ENFORCE_OCCUPATION.MAX_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U.ENFORCE_OCCUPATION"
-      ]
-    }, {
-      "description": "Select orbitals and occupation order. An input of 1 to 2*L+1 integer values in the range -L to L defining the M values of the spherical orbitals is expected.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U.ENFORCE_OCCUPATION.ORBITALS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U.ENFORCE_OCCUPATION"
-      ]
-    }, {
-      "description": "Controls the activation of the ENFORCE_OCCUPATION section",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U.ENFORCE_OCCUPATION.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U.ENFORCE_OCCUPATION"
-      ]
-    }, {
-      "description": "The occupation constraint is applied with smearing",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U.ENFORCE_OCCUPATION.SMEAR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U.ENFORCE_OCCUPATION"
-      ]
-    }, {
-      "description": "Threshold value (SCF convergence) for incrementing the effective U value when U ramping is active.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U.EPS_U_RAMPING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U"
-      ]
-    }, {
-      "description": "Set the initial U ramping value to zero before each wavefunction optimisation. The default is to apply U ramping only for the initial wavefunction optimisation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U.INIT_U_RAMPING_EACH_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U"
-      ]
-    }, {
-      "description": "Angular momentum quantum number of theorbitals to which the correction is applied",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U.L",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U"
-      ]
-    }, {
-      "description": "Controls the activation of the DFT+U section",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U"
-      ]
-    }, {
-      "description": "Effective parameter U(eff) = U - J",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U.U_MINUS_J",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U"
-      ]
-    }, {
-      "description": "Increase the effective U parameter stepwise using the specified increment until the target value given by U_MINUS_J is reached.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U.U_RAMPING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U"
-      ]
-    }, {
-      "description": "The third order parameter (derivative of hardness) used in diagonal DFTB3 correction.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.DFTB3_PARAM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "Specifies the electronic configration used in construction the atomic initial guess (see the pseudo potential file for the default values.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.ELEC_CONF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "The element of the actual kind (if not given it is inferred from the kind name)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.ELEMENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "CP2K Basis Set Standard Format",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.GEMINAL.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.GEMINAL"
-      ]
-    }, {
-      "description": "The Geminal Gaussian basis set to be used in HF exchange fitting",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.GEMINAL_BASIS_SET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "This keyword makes all atoms of this kind ghost atoms, i.e. without pseudo or nuclear charge.Useful to just have the basis set at that position (BSSE calculations),or to have a non-interacting particle with BASIS_SET NONE",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.GHOST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "Force one type to be treated by the GPW scheme, whatever are its primitives, even if the GAPW method is used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.GPW_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "The region where the hard density is supposed to be confined(GAPW)(in Bohr, default is 1.2 for H and 1.512 otherwise)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.HARD_EXP_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "The dispersion parameter for scalar-isotropic polarization using SCP with FIST as the driver",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.I_SCP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "CP2K KG TNADD Potential Standard Format (TNADD)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.KG_POTENTIAL.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.KG_POTENTIAL"
-      ]
-    }, {
-      "description": "The name of the non-additive atomic kinetic energy potential.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.KG_POTENTIAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "The number of points for the angular part of the local grid (GAPW)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.LEBEDEV_GRID",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "The local resolution of identity basis set (GTO type)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.LRI_BASIS_SET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "The mass of the atom (if negative or non present it is inferred from the element symbol)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.MASS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "Max radius for the basis functions used to generate the local projectors in GAPW [Bohr]",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.MAX_RAD_LOCAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "Defines the radius of the electrostatic multipole of the atom in Fist. This radius applies to the charge, the dipole and the quadrupole. When zero, the atom is treated as a point multipole, otherwise it is treated as a Gaussian charge distribution with the given radius: p(x,y,z)*N*exp(-(x**2+y**2+z**2)/(2*MM_RADIUS**2)), where N is a normalization constant. In the core-shell model, only the shell is treated as a Gaussian and the core is always a point charge.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.MM_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "Skip optimization of this type (used in specific basis set or potential optimization schemes",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.NO_OPTIMIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "CP2K Pseudo Potential Standard Format (GTH, ALL)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.POTENTIAL.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.POTENTIAL"
-      ]
-    }, {
-      "description": "The name of the pseudopotential for the defined kind.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.POTENTIAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "The number of points for the radial part of the local grid (GAPW)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.RADIAL_GRID",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "the radius which defines the atomic region where the hard compensation density is confined.should be less than HARD_EXP_RADIUS (GAPW)(Bohr, default equals HARD_EXP_RADIUS)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.RHO0_EXP_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "The RI auxliliary basis set used in WF_CORRELATION (GTO type)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.RI_AUX_BASIS_SET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "Forces the usage of p-orbitals on H for SEMI-EMPIRICAL calculations.  This keyword applies only when the KIND is specifying an Hydrogen element. In all  other cases is simply ignored.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.SE_P_ORBITALS_ON_H",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "The name of the kind described in this section.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.KIND.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "The dipole components for each atom in the format:<p><tt><big>D<sub>x</sub> D<sub>y</sub> D<sub>z</sub></big></tt></p>",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.MULTIPOLES.DIPOLES.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.MULTIPOLES.DIPOLES"
-      ]
-    }, {
-      "description": "The quadrupole components for each atom in the format:<p><big><tt>Q<sub>xx</sub> Q<sub>xy</sub> Q<sub>xz</sub> Q<sub>yy</sub> Q<sub>yz</sub> Q<sub>zz</sub></big></tt></p>",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.MULTIPOLES.QUADRUPOLES.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.MULTIPOLES.QUADRUPOLES"
-      ]
-    }, {
-      "description": "Specify an initial RNG stream record",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.RNG_INIT.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.RNG_INIT"
-      ]
-    }, {
-      "description": "The shell particle coordinates in the format:<p><tt>ATOMIC_KIND  X Y Z  ATOMIC_INDEX</tt></p>The <tt>ATOMIC_INDEX</tt> refers to the atom the shell particle belongs to.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.SHELL_COORD.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.SHELL_COORD"
-      ]
-    }, {
-      "description": "Specify if the coordinateds in input are scaled.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.SHELL_COORD.SCALED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.SHELL_COORD"
-      ]
-    }, {
-      "description": "Specify the unit of measurement for the coordinates in inputAll available CP2K units can be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.SHELL_COORD.UNIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.SHELL_COORD"
-      ]
-    }, {
-      "description": "The shell particle velocities in the format:<p><tt><big>v<sub>x</sub> v<sub>y</sub> v<sub>z</sub></big></tt></p>The same order as for the shell particle coordinates is assumed.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.SHELL_VELOCITY.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.SHELL_VELOCITY"
-      ]
-    }, {
-      "description": "When True, the exclude lists are solely based on the bond data in the topology. The (minimal) number of bonds between two atoms is used to determine if the atom pair is added to an exclusion list. When False, 1-2 exclusion is based on bonds in the topology, 1-3 exclusion is based on bonds and bends in the topology, 1-4 exclusion is based on bonds, bends and dihedrals in the topology. This implies that a missing dihedral in the topology will cause the corresponding 1-4 pair not to be in the exclusion list, in case 1-4 exclusion is requested for VDW or EI interactions.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.AUTOGEN_EXCLUDE_LISTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "Specify the point used for centering the coordinates. Default is to center the system in cell/2.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.CENTER_COORDINATES.CENTER_POINT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.CENTER_COORDINATES"
-      ]
-    }, {
-      "description": "Controls the activation of the centering method",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.CENTER_COORDINATES.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.CENTER_COORDINATES"
-      ]
-    }, {
-      "description": "Read MM charges from the BETA field of PDB file.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.CHARGE_BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "Read MM charges from the very last field of PDB file (starting from column 81). No limitations of number of digits.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.CHARGE_EXTENDED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "Read MM charges from the OCCUP field of PDB file.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.CHARGE_OCCUP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "Ways to determine and generate a molecules. Default is to use GENERATE",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.CONN_FILE_FORMAT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "Specifies the filename that contains the molecular connectivity.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.CONN_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "Set up the way in which coordinates will be read.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.COORD_FILE_FORMAT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "Specifies the filename that contains coordinates.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.COORD_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "Do not build any exclusion lists.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DISABLE_EXCLUSION_LISTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PDB.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PDB"
-      ]
-    }, {
-      "description": "Write the MM charges to the BETA field of the PDB file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PDB.CHARGE_BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PDB"
-      ]
-    }, {
-      "description": "Write the MM charges to the very last field of the PDB file (starting from column 81)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PDB.CHARGE_EXTENDED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PDB"
-      ]
-    }, {
-      "description": "Write the MM charges to the OCCUP field of the PDB file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PDB.CHARGE_OCCUP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PDB"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PDB.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PDB"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PDB.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PDB"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PDB.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PDB"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PDB.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PDB"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PSF.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PSF"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PSF.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PSF"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PSF.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PSF"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PSF.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PSF"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PSF.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PSF"
-      ]
-    }, {
-      "description": "Specify the atom kinds involved in the bond for which 1-2 exclusion holds.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.EXCLUDE_EI_LIST.BOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.EXCLUDE_EI_LIST"
-      ]
-    }, {
-      "description": "Specifies which kind of Electrostatic interaction to skip.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.EXCLUDE_EI",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "Specify the atom kinds involved in the bond for which 1-2 exclusion holds.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.EXCLUDE_VDW_LIST.BOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.EXCLUDE_VDW_LIST"
-      ]
-    }, {
-      "description": "Specifies which kind of Van der Waals interaction to skip.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.EXCLUDE_VDW",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "Specifies two atomic index united by a covalent bond",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.ANGLE.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.ANGLE"
-      ]
-    }, {
-      "description": "controls the activation of the bond",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.ANGLE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.ANGLE"
-      ]
-    }, {
-      "description": "Specifies two atomic index united by a covalent bond",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.BOND.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.BOND"
-      ]
-    }, {
-      "description": "controls the activation of the bond",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.BOND.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.BOND"
-      ]
-    }, {
-      "description": "Maximum distance to generate neighbor lists to build connectivity",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.BONDLENGTH_MAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE"
-      ]
-    }, {
-      "description": "Minimum distance to generate neighbor lists to build connectivity",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.BONDLENGTH_MIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE"
-      ]
-    }, {
-      "description": "Used in conjunction with BONDPARM to help determine wheather there is bonding between two atoms based on a distance criteria.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.BONDPARM_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE"
-      ]
-    }, {
-      "description": "Used in conjunction with BONDPARM_FACTOR to help determine wheather there is bonding between two atoms based on a distance criteria. Can use covalent radii information or VDW radii information",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.BONDPARM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE"
-      ]
-    }, {
-      "description": "Create molecules names and definition. Can be used to override the  molecules specifications of a possible input connectivity or to create molecules specifications for file types as XYZ, missing of molecules definitions.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.CREATE_MOLECULES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE"
-      ]
-    }, {
-      "description": "Specifies two atomic index united by a covalent bond",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.IMPROPER.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.IMPROPER"
-      ]
-    }, {
-      "description": "controls the activation of the bond",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.IMPROPER.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.IMPROPER"
-      ]
-    }, {
-      "description": "Specifies a list of atomic indexes of the isolated ion",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.ISOLATED_ATOMS.LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.ISOLATED_ATOMS"
-      ]
-    }, {
-      "description": "This keyword enables the check that two atoms are never below the minimum value used to construct the splines during the construction of the neighbouring list. Disabling this keyword avoids CP2K to abort in case two atoms are below the minimum  value of the radius used to generate the splines.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.NEIGHBOR_LISTS.GEO_CHECK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.NEIGHBOR_LISTS"
-      ]
-    }, {
-      "description": "This keyword enables the building of the neighbouring list from scratch.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.NEIGHBOR_LISTS.NEIGHBOR_LISTS_FROM_SCRATCH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.NEIGHBOR_LISTS"
-      ]
-    }, {
-      "description": "Defines the Verlet Skin for the generation of the neighbor lists",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.NEIGHBOR_LISTS.VERLET_SKIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.NEIGHBOR_LISTS"
-      ]
-    }, {
-      "description": "Reorder a list of atomic coordinates into order so it can be packed correctly.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.REORDER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE"
-      ]
-    }, {
-      "description": "Specifies two atomic index united by a covalent bond",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.TORSION.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.TORSION"
-      ]
-    }, {
-      "description": "controls the activation of the bond",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.TORSION.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.TORSION"
-      ]
-    }, {
-      "description": "This keyword is quite technical and should normally not be changed by the user. It affects the memory allocation during the construction of the topology. It does NOT affect the memory used once the topology is built.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MEMORY_PROGRESSION_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "Check molecules have the same number of atom and names.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_CHECK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "Three integer indexes per line defining the new angle Indexes must be relative to the full system and not to the single molecules",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MERGE_MOLECULES.ANGLES.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MERGE_MOLECULES.ANGLES"
-      ]
-    }, {
-      "description": "Two integer indexes per line defining the new bond. Indexes must be relative to the full system and not to the single molecules",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MERGE_MOLECULES.BONDS.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MERGE_MOLECULES.BONDS"
-      ]
-    }, {
-      "description": "Four integer indexes per line defining the new improper Indexes must be relative to the full system and not to the single molecules",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MERGE_MOLECULES.IMPROPERS.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MERGE_MOLECULES.IMPROPERS"
-      ]
-    }, {
-      "description": "Four integer indexes per line defining the new torsion Indexes must be relative to the full system and not to the single molecules",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MERGE_MOLECULES.TORSIONS.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MERGE_MOLECULES.TORSIONS"
-      ]
-    }, {
-      "description": "Ways to determine and generate a molecules. Default is to use GENERATE",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MOLECULE.CONN_FILE_FORMAT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MOLECULE"
-      ]
-    }, {
-      "description": "Specifies the filename that contains the molecular connectivity.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MOLECULE.CONN_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MOLECULE"
-      ]
-    }, {
-      "description": "number of molecules",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MOLECULE.NMOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MOLECULE"
-      ]
-    }, {
-      "description": "Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, assuming it as a unit cell. This keyword affects only the coordinates specification. The same keyword in SUBSYS%CELL%MULTIPLE_UNIT_CELL should be modified in order to affect the cell specification.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MULTIPLE_UNIT_CELL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "Optionally define the number of atoms read from an external file (see COORD_FILE_NAME) if the COORD_FILE_FORMAT CP2K is used",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.NUMBER_OF_ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "For a protein, each residue is now considered a molecule",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.PARA_RES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "Use the velocities in the G96 coordinate files as the starting velocity",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.TOPOLOGY.USE_G96_VELOCITY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "The atomic velocities in the format:<p><tt><big>v<sub>x</sub> v<sub>y</sub> v<sub>z</sub></big></tt></p>The same order as for the atomic coordinates is assumed.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.VELOCITY.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.VELOCITY"
-      ]
-    }, {
-      "description": "Specify the units of measurement for the velocities (currently works only for the path integral code). All available CP2K units can be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_FORCE_EVAL.SUBSYS.VELOCITY.PINT_UNIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.VELOCITY"
-      ]
-    }, {
-      "description": "All-to-all communication (FFT) should use single precision",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.ALLTOALL_SGL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "how to distribute the processors on the 2d grid needed by BLACS (and thus SCALAPACK)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.BLACS_GRID",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "Use a topology for BLACS collectives that is guaranteed to be repeatable on homegeneous architectures",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.BLACS_REPEATABLE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "Name of the callgraph file, which is writte a the end of the run. If not specified the project name will be used as filename.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.CALLGRAPH_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "At the end of the run write a callgraph to file, which contains detailed timing informations. This callgraph can be viewed e.g. with the open-source program kcachegrind.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.CALLGRAPH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "If enabled, stacks are not processed by the acc-driver after it has signaled congestion during a round of flushing. For the next round of flusing the driver is used again.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.DBCSR.ACC.AVOID_AFTER_BUSY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.DBCSR.ACC"
-      ]
-    }, {
-      "description": "Size of bins used when ordering the stacks with the binning-scheme.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.DBCSR.ACC.BINNING_BINSIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.DBCSR.ACC"
-      ]
-    }, {
-      "description": "Number of bins used when ordering the stacks with the binning-scheme.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.DBCSR.ACC.BINNING_NBINS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.DBCSR.ACC"
-      ]
-    }, {
-      "description": "Only process stacks with more than the given number of floating-point operations per stack-entry (2*m*n*k).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.DBCSR.ACC.MIN_FLOP_PROCESS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.DBCSR.ACC"
-      ]
-    }, {
-      "description": "Only sort stacks with more than the given number of floating-point operations per stack-entry (2*m*n*k). Alternatively, the stacks are roughly ordered through a binning-scheme by Peter Messmer.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.DBCSR.ACC.MIN_FLOP_SORT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.DBCSR.ACC"
-      ]
-    }, {
-      "description": "Number of transfer-buffers associated with low priority streams.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.DBCSR.ACC.POSTERIOR_BUFFERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.DBCSR.ACC"
-      ]
-    }, {
-      "description": "Number of acc streams created with low priority.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.DBCSR.ACC.POSTERIOR_STREAMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.DBCSR.ACC"
-      ]
-    }, {
-      "description": "Number of transfer-buffers associated with high priority streams.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.DBCSR.ACC.PRIORITY_BUFFERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.DBCSR.ACC"
-      ]
-    }, {
-      "description": "Number of acc streams created with high priority.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.DBCSR.ACC.PRIORITY_STREAMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.DBCSR.ACC"
-      ]
-    }, {
-      "description": "If enabled, inhomogenous stacks are also processed by the acc driver.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.DBCSR.ACC.PROCESS_INHOMOGENOUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.DBCSR.ACC"
-      ]
-    }, {
-      "description": "Combine matrix index and data into a single MPI derived data type for communication (avoid using).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.DBCSR.COMBINED_TYPES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.DBCSR"
-      ]
-    }, {
-      "description": "If a communications thread is used, specify how much multiplication workload (%) the thread should perform in addition to communication tasks. A negative value leaves the decision up to DBCSR.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.DBCSR.COMM_THREAD_LOAD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.DBCSR"
-      ]
-    }, {
-      "description": "Default block size for turning dense matrices in blocked ones",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.DBCSR.MAX_ELEMENTS_PER_BLOCK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.DBCSR"
-      ]
-    }, {
-      "description": "Select which routines to use for matrix block multiplications.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.DBCSR.MM_DRIVER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.DBCSR"
-      ]
-    }, {
-      "description": "Size of multiplication parameter stack. A negative value leaves the decision up to DBCSR.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.DBCSR.MM_STACK_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.DBCSR"
-      ]
-    }, {
-      "description": "Recursion limit of cache oblivious multrec algorithm.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.DBCSR.MULTREC_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.DBCSR"
-      ]
-    }, {
-      "description": "Number of stacks to use for distinct atomic sizes (e.g., 2 for a system of mostly waters). A negative value leaves the decision up to DBCSR.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.DBCSR.N_SIZE_MNK_STACKS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.DBCSR"
-      ]
-    }, {
-      "description": "Use MPI subcommunicators for transfers that are limited to process grid rows and columns.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.DBCSR.SUBCOMMUNICATORS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.DBCSR"
-      ]
-    }, {
-      "description": "During multiplication, use a thread to periodically poll MPI to progress outstanding message completions.  This is beneficial on systems without a DMA-capable network adapter e.g. Cray XE6.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.DBCSR.USE_COMM_THREAD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.DBCSR"
-      ]
-    }, {
-      "description": "Allow use of MPI-allocated memory for potentially faster network communication.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.DBCSR.USE_MPI_ALLOCATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.DBCSR"
-      ]
-    }, {
-      "description": "Echo a list of hostname and pid for all MPI processes.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.ECHO_ALL_HOSTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "If the input should be echoed to the output with all the defaults made explicit",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.ECHO_INPUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "This keywords enables the usage of unsupported features in a release version. It affects ONLY release versions of CP2K (no effects on development versions).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.ENABLE_UNSUPPORTED_FEATURES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "Use fft library specific values for the allows number of points in FFTs. The default is to use the internal FFT lengths. For external fft libraries this may create an error at the external library level, because the length provided by cp2k is not supported by the external library. In this case switch on this keyword to obtain, with certain fft libraries, lengths matching the external fft library lengths, or larger allowed grids, or grids that more precisely match a given cutoff. IMPORTANT NOTE: in this case, the actual grids used in CP2K depends on the FFT library. A change of FFT library must therefore be considered equivalent to a change of basis, which implies a change of total energy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.EXTENDED_FFT_LENGTHS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "Limits the memory usage of the FFT scratch pool, potentially reducing efficiency a bit",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.FFT_POOL_SCRATCH_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "FFTW can have improved performance if it is allowed to plan with explicit measurements which strategy is best for a given FFT. While a plan based on measurements is generally faster, differences in machine load will lead to different plans for the same input file, and thus numerics for the FFTs will be slightly different from run to run.PATIENT planning is recommended for long ab initio MD runs.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.FFTW_PLAN_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "The name of the file that contains wisdom (pre-planned FFTs) for use with FFTW3. Using wisdom can significantly speed up the FFTs (see the FFTW homepage for details). Note that wisdom is not transferable between different computer (architectures). Wisdom can be generated using the fftw-wisdom tool that is part of the fftw installation. cp2k/tools/cp2k-wisdom is a script that contains some additional info, and can help to generate a useful default for /etc/fftw/wisdom or particular values for a given simulation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.FFTW_WISDOM_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "Flush output regularly, enabling this option might degrade performance significantly on certain machines.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.FLUSH_SHOULD_FLUSH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "Ensure for small matrices that the layout is compatible with bigger ones, i.e. no subdivision is performed (can break LAPACK!!!).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.FM.FORCE_BLOCK_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.FM"
-      ]
-    }, {
-      "description": "Defines the number of columns per scalapack block in the creation of vlock cyclic dense matrices",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.FM.NCOL_BLOCKS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.FM"
-      ]
-    }, {
-      "description": "Defines the number of rows per scalapack block in the creation of block cyclic dense matrices",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.FM.NROW_BLOCKS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.FM"
-      ]
-    }, {
-      "description": "Allows to switch between scalapack pdgemm and dbcsr_multiply. On normal systems pdgemm is recommended on system with GPU is optimized and can give better performance. NOTE: if DBCSR is employed FORCE_BLOCK_SIZE should be set. The perfomance on GPU's dependes crucially on the BLOCK_SIZES. Make sure optimized kernels are available.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.FM.TYPE_OF_MATRIX_MULTIPLICATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.FM"
-      ]
-    }, {
-      "description": "Enable memory binding on the compute node.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.MACHINE_ARCH.MEM_POL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.MACHINE_ARCH"
-      ]
-    }, {
-      "description": "The memory banks ID for each MPI process. It will beuse to set memory bank of the MPI process",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.MACHINE_ARCH.MEMORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.MACHINE_ARCH"
-      ]
-    }, {
-      "description": "Apply a global MPI reordering for the run",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.MACHINE_ARCH.MPI_REORDERING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.MACHINE_ARCH"
-      ]
-    }, {
-      "description": "Print machine architecture component organization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.MACHINE_ARCH.PRINT_BRANCH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.MACHINE_ARCH"
-      ]
-    }, {
-      "description": "Print full machine architecture",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.MACHINE_ARCH.PRINT_FULL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.MACHINE_ARCH"
-      ]
-    }, {
-      "description": "Print the process binding in the machine.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.MACHINE_ARCH.PRINT_PROC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.MACHINE_ARCH"
-      ]
-    }, {
-      "description": "Print the compute node architecture number of components.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.MACHINE_ARCH.PRINT_RESUME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.MACHINE_ARCH"
-      ]
-    }, {
-      "description": "Print the current threads binding in the machine.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.MACHINE_ARCH.PRINT_THREAD_CUR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.MACHINE_ARCH"
-      ]
-    }, {
-      "description": "Print the threads binding in the machine.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.MACHINE_ARCH.PRINT_THREAD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.MACHINE_ARCH"
-      ]
-    }, {
-      "description": "Core ID for each MPI process of a compute node. It will be used to place the MPI process.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.MACHINE_ARCH.PROCESS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.MACHINE_ARCH"
-      ]
-    }, {
-      "description": "Enable process scheduling on the compute node.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.MACHINE_ARCH.SCHED_MPI",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.MACHINE_ARCH"
-      ]
-    }, {
-      "description": "Enable thread scheduling on the compute node.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.MACHINE_ARCH.SCHED_THREAD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.MACHINE_ARCH"
-      ]
-    }, {
-      "description": "Core ID for each thread of a compute node. It will be used to place the thread.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.MACHINE_ARCH.THREAD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.MACHINE_ARCH"
-      ]
-    }, {
-      "description": "Name of the output file. Relevant only if automatically started (through farming for example). If empty uses the project name as basis for it.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.OUTPUT_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "Specifies the DIAGONALIZATION library. If not availabe ....",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.PREFERRED_DIAG_LIBRARY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "Specifies the FFT library which should be preferred. If it is not available, use FFTW3 if this is linked in, if FFTW3 is not available use FFTSG. Improved performance with FFTW3 can be obtained specifying a proper value for FFTW_PLAN_TYPE. Contrary to earlier CP2K versions, all libraries will result in the same grids, i.e. the subset of grids which all FFT libraries can transform. See EXTENDED_FFT_LENGTHS if larger FFTs or grids that more precisely match a given cutoff are needed, or older results need to be reproduced. FFTW3 is often (close to) optimal, and well tested with CP2K.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.PREFERRED_FFT_LIBRARY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "How much output is written out.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.PRINT_LEVEL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "Which program should be run",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.PROGRAM_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.PROGRAM_RUN_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.PROGRAM_RUN_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.PROGRAM_RUN_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.PROGRAM_RUN_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.PROGRAM_RUN_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Name of the project (used to build the name of the trajectory, and other files generated by the program)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.PROJECT_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.REFERENCES.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.REFERENCES"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.REFERENCES.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.REFERENCES"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.REFERENCES.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.REFERENCES"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.REFERENCES.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.REFERENCES"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.REFERENCES.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.REFERENCES"
-      ]
-    }, {
-      "description": "Type of run that you want to perform Geometry optimization, md, montecarlo,...",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.RUN_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "Some sections of the input structure are deallocated when not needed, and reallocated only when used. This reduces the required maximum memory",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.SAVE_MEM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "Initial seed for the global (pseudo)random number generator to create a stream of normally Gaussian distributed random numbers.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.SEED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.TIMINGS.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.TIMINGS"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.TIMINGS.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.TIMINGS"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.TIMINGS.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.TIMINGS"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.TIMINGS.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.TIMINGS"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.TIMINGS.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.TIMINGS"
-      ]
-    }, {
-      "description": "Sort the final timing report by the average self (exclusive) time instead of the total (inclusive) time of a routine",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.TIMINGS.SORT_BY_SELF_TIME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.TIMINGS"
-      ]
-    }, {
-      "description": "Specify % of CPUTIME above which the contribution will be inserted in the final timing report (e.g. 0.02 = 2%)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.TIMINGS.THRESHOLD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.TIMINGS"
-      ]
-    }, {
-      "description": "For parallel TRACEd runs: only the master node writes output.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.TRACE_MASTER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "Limit the total number a given subroutine is printed in the trace. Accounting is not influenced.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.TRACE_MAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "A list of routines to trace. If left empty all routines are traced. Accounting is not influenced.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.TRACE_ROUTINES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "If a debug trace of the execution of the program should be written",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.TRACE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "Maximum execution time for this run. Time in seconds or in HH:MM:SS.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_GLOBAL.WALLTIME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "Enables the alignment of the frames at the beginning of a BAND calculation. This keyword does not affect the rotation of the replicas during a BAND calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.ALIGN_FRAMES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND"
-      ]
-    }, {
-      "description": "Specifies the type of BAND calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.BAND_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.BANNER.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.BANNER"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.BANNER.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.BANNER"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.BANNER.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.BANNER"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.BANNER.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.BANNER"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.BANNER.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.BANNER"
-      ]
-    }, {
-      "description": "Specify the number of steps of IT-NEB to perform before switching on the CI algorithm",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.CI_NEB.NSTEPS_IT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.CI_NEB"
-      ]
-    }, {
-      "description": "Tolerance on the maximum value of the displacement on the BAND.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.CONVERGENCE_CONTROL.MAX_DR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.CONVERGENCE_CONTROL"
-      ]
-    }, {
-      "description": "Tolerance on the maximum value of Forces on the BAND.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.CONVERGENCE_CONTROL.MAX_FORCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.CONVERGENCE_CONTROL"
-      ]
-    }, {
-      "description": "Tolerance on RMS displacements on the BAND.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.CONVERGENCE_CONTROL.RMS_DR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.CONVERGENCE_CONTROL"
-      ]
-    }, {
-      "description": "Tolerance on RMS Forces on the BAND.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.CONVERGENCE_CONTROL.RMS_FORCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.CONVERGENCE_CONTROL"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.CONVERGENCE_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.CONVERGENCE_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.CONVERGENCE_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.CONVERGENCE_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.CONVERGENCE_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.CONVERGENCE_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.CONVERGENCE_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.CONVERGENCE_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.CONVERGENCE_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.CONVERGENCE_INFO"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.ENERGY.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.ENERGY"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.ENERGY.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.ENERGY"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.ENERGY.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.ENERGY"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.ENERGY.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.ENERGY"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.ENERGY.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.ENERGY"
-      ]
-    }, {
-      "description": "Specify the value of the spring constant",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.K_SPRING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND"
-      ]
-    }, {
-      "description": "Specify the number of processors to be used per replica environment (for parallel runs)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.NPROC_REP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND"
-      ]
-    }, {
-      "description": "Specify the number of Replica to use in the BAND",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.NUMBER_OF_REPLICA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND"
-      ]
-    }, {
-      "description": "Performes a series of checks on the DIIS solution in order to accept the DIIS step. If set to .FALSE. the only check performed is that the angle between the DIIS solution and the reference vector is less than Pi/2. Can be useful if many DIIS steps are rejected.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.DIIS.CHECK_DIIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.DIIS"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.DIIS.DIIS_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.DIIS.DIIS_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.DIIS.DIIS_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.DIIS.DIIS_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.DIIS.DIIS_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.DIIS.DIIS_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.DIIS.DIIS_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.DIIS.DIIS_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.DIIS.DIIS_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.DIIS.DIIS_INFO"
-      ]
-    }, {
-      "description": "Specify the maximum number of SD steps to perform before switching on DIIS (the minimum number will always be equal to N_DIIS).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.DIIS.MAX_SD_STEPS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.DIIS"
-      ]
-    }, {
-      "description": "Maximum stepsize used for the line search, sometimes this parametercan be reduced to stablize the LS for particularly difficult initial geometries",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.DIIS.MAX_STEPSIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.DIIS"
-      ]
-    }, {
-      "description": "Specify the maximum number of optimization steps",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.DIIS.MAX_STEPS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.DIIS"
-      ]
-    }, {
-      "description": "Number of history vectors to be used with DIIS",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.DIIS.N_DIIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.DIIS"
-      ]
-    }, {
-      "description": "Does not perform LS during SD. Useful in combination with a proper STEPSIZE for particularly out of equilibrium starting geometries.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.DIIS.NO_LS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.DIIS"
-      ]
-    }, {
-      "description": "Number of points used in the line search SD.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.DIIS.NP_LS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.DIIS"
-      ]
-    }, {
-      "description": "Initial stepsize used for the line search, sometimes this parametercan be reduced to stablize DIIS",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.DIIS.STEPSIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.DIIS"
-      ]
-    }, {
-      "description": "Specify the maximum number of MD steps",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.MD.MAX_STEPS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.MD"
-      ]
-    }, {
-      "description": "Specify the number of steps to apply a temperature control",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.MD.TEMP_CONTROL.TEMP_TOL_STEPS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.MD.TEMP_CONTROL"
-      ]
-    }, {
-      "description": "Specify the tolerance on the temperature for rescaling",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.MD.TEMP_CONTROL.TEMP_TOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.MD.TEMP_CONTROL"
-      ]
-    }, {
-      "description": "Specify the target temperature",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.MD.TEMP_CONTROL.TEMPERATURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.MD.TEMP_CONTROL"
-      ]
-    }, {
-      "description": "Specify the initial temperature",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.MD.TEMPERATURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.MD"
-      ]
-    }, {
-      "description": "The length of an integration step",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.MD.TIMESTEP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.MD"
-      ]
-    }, {
-      "description": "Specify the annealing coefficient",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.MD.VEL_CONTROL.ANNEALING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.MD.VEL_CONTROL"
-      ]
-    }, {
-      "description": "Uses a Projected Velocity Verlet instead of a normal Velocity Verlet. Every time the cosine between velocities and forces is < 0 velocities are zeroed.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.MD.VEL_CONTROL.PROJ_VELOCITY_VERLET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.MD.VEL_CONTROL"
-      ]
-    }, {
-      "description": "Zeros velocity at each MD step emulating a steepest descent like(SD_LIKE) approach",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.MD.VEL_CONTROL.SD_LIKE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.MD.VEL_CONTROL"
-      ]
-    }, {
-      "description": "Specifies the type optimizer used for the band",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.OPT_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND"
-      ]
-    }, {
-      "description": "Performs also an optimization of the end points of the band.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.OPTIMIZE_BAND.OPTIMIZE_END_POINTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND"
-      ]
-    }, {
-      "description": "Specifies the type of potential used in the BAND calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.POT_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND"
-      ]
-    }, {
-      "description": "Specify the topology of the mapping of processors into replicas.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.PROC_DIST_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.PROGRAM_RUN_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.PROGRAM_RUN_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.PROGRAM_RUN_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Print information for the setup of the initial configuration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.PROGRAM_RUN_INFO.INITIAL_CONFIGURATION_INFO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.PROGRAM_RUN_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.PROGRAM_RUN_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Specifies the value of the collective variables used in the projected BAND method. The order of the values is the order of the COLLECTIVE section in the constraints/restraints section",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.REPLICA.COLLECTIVE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.REPLICA"
-      ]
-    }, {
-      "description": "Specify positions of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.REPLICA.COORD.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.REPLICA.COORD"
-      ]
-    }, {
-      "description": "Name of the xyz file with coordinates (alternative to &COORD section)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.REPLICA.COORD_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.REPLICA"
-      ]
-    }, {
-      "description": "Specify velocities of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.REPLICA.VELOCITY.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.REPLICA.VELOCITY"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.REPLICA_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.REPLICA_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.REPLICA_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.REPLICA_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.REPLICA_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.REPLICA_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.REPLICA_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.REPLICA_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.REPLICA_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.REPLICA_INFO"
-      ]
-    }, {
-      "description": "Compute at each BAND step the RMSD and rotate the frames in order to minimize it.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.ROTATE_FRAMES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND"
-      ]
-    }, {
-      "description": "Smoothing parameter for the reparametrization of the frames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.STRING_METHOD.SMOOTHING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.STRING_METHOD"
-      ]
-    }, {
-      "description": "Specify the oder of the spline used in the String Method.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.STRING_METHOD.SPLINE_ORDER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.STRING_METHOD"
-      ]
-    }, {
-      "description": "Uses a version of the band scheme projected in a subspace of colvars.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.BAND.USE_COLVARS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.BFGS.RESTART.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.BFGS.RESTART"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.BFGS.RESTART.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.BFGS.RESTART"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.BFGS.RESTART.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.BFGS.RESTART"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.BFGS.RESTART.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.BFGS.RESTART"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.BFGS.RESTART.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.BFGS.RESTART"
-      ]
-    }, {
-      "description": "Specifies the name of the file used to read the initial Hessian.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.BFGS.RESTART_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.BFGS"
-      ]
-    }, {
-      "description": "Controls the reading of the initial Hessian from file.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.BFGS.RESTART_HESSIAN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.BFGS"
-      ]
-    }, {
-      "description": "Trust radius used in BFGS. Previously set to 0.1. Large values can lead to instabilities",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.BFGS.TRUST_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.BFGS"
-      ]
-    }, {
-      "description": "Uses a model Hessian as initial guess instead of a unit matrix. Should lead in general to improved convergence might be switched off for exotic cases",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.BFGS.USE_MODEL_HESSIAN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.BFGS"
-      ]
-    }, {
-      "description": "Includes a rational function optimization to determine the step. Previously default but did not improve convergence in many cases",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.BFGS.USE_RAT_FUN_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.BFGS"
-      ]
-    }, {
-      "description": "Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.CG.FLETCHER_REEVES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.CG"
-      ]
-    }, {
-      "description": "Use only the gradient, not the energy for line minimizations (e.g. in conjugate gradients).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.CG.LINE_SEARCH.2PNT.LINMIN_GRAD_ONLY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.CG.LINE_SEARCH.2PNT"
-      ]
-    }, {
-      "description": "Max allowed value for the line search step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.CG.LINE_SEARCH.2PNT.MAX_ALLOWED_STEP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.CG.LINE_SEARCH.2PNT"
-      ]
-    }, {
-      "description": "Limit in 1D bracketing during line search in Conjugate Gradients Optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.CG.LINE_SEARCH.GOLD.BRACK_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.CG.LINE_SEARCH.GOLD"
-      ]
-    }, {
-      "description": "Maximum number of iterations in brent algorithm (used for the line search in Conjugated Gradients Optimization)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.CG.LINE_SEARCH.GOLD.BRENT_MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.CG.LINE_SEARCH.GOLD"
-      ]
-    }, {
-      "description": "Tolerance requested during Brent line search in Conjugate Gradients Optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.CG.LINE_SEARCH.GOLD.BRENT_TOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.CG.LINE_SEARCH.GOLD"
-      ]
-    }, {
-      "description": "Initial step size used, e.g. for bracketing or minimizers. Might need to be reduced for systems with close contacts",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.CG.LINE_SEARCH.GOLD.INITIAL_STEP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.CG.LINE_SEARCH.GOLD"
-      ]
-    }, {
-      "description": "1D line search algorithm to be used with the CG optimizer, in increasing order of robustness and cost.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.CG.LINE_SEARCH.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.CG.LINE_SEARCH"
-      ]
-    }, {
-      "description": "Maximum number of steepest descent steps before starting the conjugate gradients optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.CG.MAX_STEEP_STEPS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.CG"
-      ]
-    }, {
-      "description": "Cosine of the angle between two consecutive searching directions. If the angle during a CG optimization is less than the one corresponding to  to the RESTART_LIMIT the CG is reset and one step of steepest descent is  performed.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.CG.RESTART_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.CG"
-      ]
-    }, {
-      "description": "Specifies the external pressure (1 value or the full 9 components of the pressure tensor) applied during the cell optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.EXTERNAL_PRESSURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT"
-      ]
-    }, {
-      "description": "Keep angles between the cell vectors constant, but allow the lenghts of the cell vectors to change independently. Albeit general, this is most useful for triclinic cells, to enforce higher symmetry, see KEEP_SYMMETRY.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.KEEP_ANGLES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT"
-      ]
-    }, {
-      "description": "Keep the requested initial cell symmetry (e.g. during a cell optimisation). The initial symmetry must be specified in the &CELL section.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.KEEP_SYMMETRY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT"
-      ]
-    }, {
-      "description": "Maximum number of force evaluations per iteration(used for the line search)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.LBFGS.MAX_F_PER_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.LBFGS"
-      ]
-    }, {
-      "description": "Maximum rank (and consequently size) of the approximate Hessian matrix used by the LBFGS optimizer. Larger values (e.g. 30) will accelerate the convergence behaviour at the cost of a larger memory consumption.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.LBFGS.MAX_H_RANK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.LBFGS"
-      ]
-    }, {
-      "description": "Convergence criterium (overrides the general ones):Requested norm threshold of the gradient multiplied by the approximate Hessian.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.LBFGS.WANTED_PROJ_GRADIENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.LBFGS"
-      ]
-    }, {
-      "description": "Convergence criterium (overrides the general ones):Requested relative error on the objective functionof the optimizer (the energy)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.LBFGS.WANTED_REL_F_ERROR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.LBFGS"
-      ]
-    }, {
-      "description": "Convergence criterium for the maximum geometry change between the current and the last optimizer iteration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.MAX_DR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT"
-      ]
-    }, {
-      "description": "Convergence criterium for the maximum force component of the current configuration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.MAX_FORCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT"
-      ]
-    }, {
-      "description": "Specifies the maximum number of geometry optimization steps. One step might imply several force evaluations for the CG and LBFGS optimizers.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT"
-      ]
-    }, {
-      "description": "Specify which method to use to perform a geometry optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.OPTIMIZER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT"
-      ]
-    }, {
-      "description": "Specifies the Pressure tolerance (compared to the external pressure) to achieve during the cell optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.PRESSURE_TOLERANCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT"
-      ]
-    }, {
-      "description": "Convergence criterium for the root mean square (RMS) geometry change between the current and the last optimizer iteration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.RMS_DR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT"
-      ]
-    }, {
-      "description": "Convergence criterium for the root mean square (RMS) force of the current configuration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.RMS_FORCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT"
-      ]
-    }, {
-      "description": "The starting step value for the CELL_OPT module.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.STEP_START_VAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT"
-      ]
-    }, {
-      "description": "Specify which kind of method to use for the optimization of the simulation cell",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CELL_OPT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT"
-      ]
-    }, {
-      "description": "Specifies the index (in input file order) of the type of colvar to constrain.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.COLLECTIVE.COLVAR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.COLLECTIVE"
-      ]
-    }, {
-      "description": "Does not apply the constraint to the MM region within a QM/MM calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.COLLECTIVE.EXCLUDE_MM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.COLLECTIVE"
-      ]
-    }, {
-      "description": "Does not apply the constraint to the QM region within a QM/MM calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.COLLECTIVE.EXCLUDE_QM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.COLLECTIVE"
-      ]
-    }, {
-      "description": "Specify if the constraint/restraint is intermolecular.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.COLLECTIVE.INTERMOLECULAR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.COLLECTIVE"
-      ]
-    }, {
-      "description": "Specifies the index of the molecule kind (in input file order)on which the constraint will be applied. MOLECULE and MOLNAME keyword exclude themself mutually.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.COLLECTIVE.MOLECULE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.COLLECTIVE"
-      ]
-    }, {
-      "description": "Specifies the name of the molecule on which the constraint will be applied.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.COLLECTIVE.MOLNAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.COLLECTIVE"
-      ]
-    }, {
-      "description": "Specifies the force constant for the harmonic restraint. The functional form for the restraint is: K*(X-TARGET)^2.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.COLLECTIVE.RESTRAINT.K",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.COLLECTIVE.RESTRAINT"
-      ]
-    }, {
-      "description": "Specifies the growth speed of the target value of the constrained collective variable.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.COLLECTIVE.TARGET_GROWTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.COLLECTIVE"
-      ]
-    }, {
-      "description": "Specifies the limit of the growth of the target value of the constrained collective variable. By default no limit at the colvar growth is set.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.COLLECTIVE.TARGET_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.COLLECTIVE"
-      ]
-    }, {
-      "description": "Specifies the target value of the constrained collective variable (units depend on the colvar).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.COLLECTIVE.TARGET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.COLLECTIVE"
-      ]
-    }, {
-      "description": "The restarting values for COLVAR restraints. The order is an internal order. So if you decide to modify these values by hand first think what you're doing!",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.COLVAR_RESTART.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.COLVAR_RESTART"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.CONSTRAINT_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.CONSTRAINT_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.CONSTRAINT_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.CONSTRAINT_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.CONSTRAINT_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.CONSTRAINT_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.CONSTRAINT_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.CONSTRAINT_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.CONSTRAINT_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.CONSTRAINT_INFO"
-      ]
-    }, {
-      "description": "Apply constraints to the initial position and velocities. Default is to apply constraints only after the first MD step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.CONSTRAINT_INIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT"
-      ]
-    }, {
-      "description": "The restarting position of fixed atoms for restraints. The order is an internal order. So if you decide to modify these values by hand first think what you're doing!",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.FIX_ATOM_RESTART.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.FIX_ATOM_RESTART"
-      ]
-    }, {
-      "description": "Specify which components (X,Y,Z or combinations) of the atoms specified in the sectionwill be constrained/restrained.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.FIXED_ATOMS.COMPONENTS_TO_FIX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.FIXED_ATOMS"
-      ]
-    }, {
-      "description": "Does not apply the constraint to the MM region within a QM/MM calculation. This keyword is active only together with MOLNAME",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.FIXED_ATOMS.EXCLUDE_MM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.FIXED_ATOMS"
-      ]
-    }, {
-      "description": "Does not apply the constraint to the QM region within a QM/MM calculation. This keyword is active only together with MOLNAME",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.FIXED_ATOMS.EXCLUDE_QM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.FIXED_ATOMS"
-      ]
-    }, {
-      "description": "Specifies a list of atoms to freeze.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.FIXED_ATOMS.LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.FIXED_ATOMS"
-      ]
-    }, {
-      "description": "In a QM/MM run all  MM atoms are fixed according to the argument.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.FIXED_ATOMS.MM_SUBSYS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.FIXED_ATOMS"
-      ]
-    }, {
-      "description": "Specifies the name of the molecule to fix",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.FIXED_ATOMS.MOLNAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.FIXED_ATOMS"
-      ]
-    }, {
-      "description": "In a QM/MM run all QM atoms are fixed according to the argument.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.FIXED_ATOMS.QM_SUBSYS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.FIXED_ATOMS"
-      ]
-    }, {
-      "description": "Specifies the force constant for the harmonic restraint. The functional form for the restraint is: K*(X-TARGET)^2.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.FIXED_ATOMS.RESTRAINT.K",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.FIXED_ATOMS.RESTRAINT"
-      ]
-    }, {
-      "description": "Atoms' index on which apply the constraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.G3X3.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.G3X3"
-      ]
-    }, {
-      "description": "The constrained distances' values.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.G3X3.DISTANCES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.G3X3"
-      ]
-    }, {
-      "description": "Does not apply the constraint to the MM region within a QM/MM calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.G3X3.EXCLUDE_MM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.G3X3"
-      ]
-    }, {
-      "description": "Does not apply the constraint to the QM region within a QM/MM calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.G3X3.EXCLUDE_QM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.G3X3"
-      ]
-    }, {
-      "description": "Specify if the constraint/restraint is intermolecular.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.G3X3.INTERMOLECULAR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.G3X3"
-      ]
-    }, {
-      "description": "Specifies the molecule kind number on which constraint will be applied. MOLECULE and MOLNAME keyword exclude themself mutually.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.G3X3.MOLECULE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.G3X3"
-      ]
-    }, {
-      "description": "Specifies the name of the molecule on which the constraint will be applied.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.G3X3.MOLNAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.G3X3"
-      ]
-    }, {
-      "description": "Specifies the force constant for the harmonic restraint. The functional form for the restraint is: K*(X-TARGET)^2.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.G3X3.RESTRAINT.K",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.G3X3.RESTRAINT"
-      ]
-    }, {
-      "description": "Atoms' index on which apply the constraint",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.G4X6.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.G4X6"
-      ]
-    }, {
-      "description": "The constrained distances' values.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.G4X6.DISTANCES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.G4X6"
-      ]
-    }, {
-      "description": "Does not apply the constraint to the MM region within a QM/MM calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.G4X6.EXCLUDE_MM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.G4X6"
-      ]
-    }, {
-      "description": "Does not apply the constraint to the QM region within a QM/MM calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.G4X6.EXCLUDE_QM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.G4X6"
-      ]
-    }, {
-      "description": "Specify if the constraint/restraint is intermolecular.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.G4X6.INTERMOLECULAR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.G4X6"
-      ]
-    }, {
-      "description": "Specifies the molecule number on which constraint will be applied. MOLECULE and MOLNAME keyword exclude themself mutually.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.G4X6.MOLECULE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.G4X6"
-      ]
-    }, {
-      "description": "Specifies the name of the molecule on which the constraint will be applied.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.G4X6.MOLNAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.G4X6"
-      ]
-    }, {
-      "description": "Specifies the force constant for the harmonic restraint. The functional form for the restraint is: K*(X-TARGET)^2.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.G4X6.RESTRAINT.K",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.G4X6.RESTRAINT"
-      ]
-    }, {
-      "description": "Defines the atoms' type forming a bond with an hydrogen. If not specified  the default bond value of the first molecule is used as constraint target",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.HBONDS.ATOM_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.HBONDS"
-      ]
-    }, {
-      "description": "Does not shake HBONDS in the MM region within a QM/MM calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.HBONDS.EXCLUDE_MM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.HBONDS"
-      ]
-    }, {
-      "description": "Does not shake HBONDS in the QM region within a QM/MM calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.HBONDS.EXCLUDE_QM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.HBONDS"
-      ]
-    }, {
-      "description": "Specifies the indexes of the molecule kind (in input file order)on which the constraint will be applied. MOLECULE and MOLNAME keyword exclude themself mutually.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.HBONDS.MOLECULE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.HBONDS"
-      ]
-    }, {
-      "description": "Specifies the names of the molecule on which the constraint will be applied.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.HBONDS.MOLNAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.HBONDS"
-      ]
-    }, {
-      "description": "Specifies the force constant for the harmonic restraint. The functional form for the restraint is: K*(X-TARGET)^2.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.HBONDS.RESTRAINT.K",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.HBONDS.RESTRAINT"
-      ]
-    }, {
-      "description": "The constrained distances' values  for the types defines in ATOM_TYPE.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.HBONDS.TARGETS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.HBONDS"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.LAGRANGE_MULTIPLIERS.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.LAGRANGE_MULTIPLIERS"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.LAGRANGE_MULTIPLIERS.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.LAGRANGE_MULTIPLIERS"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.LAGRANGE_MULTIPLIERS.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.LAGRANGE_MULTIPLIERS"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.LAGRANGE_MULTIPLIERS.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.LAGRANGE_MULTIPLIERS"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.LAGRANGE_MULTIPLIERS.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.LAGRANGE_MULTIPLIERS"
-      ]
-    }, {
-      "description": "Set the tolerance for the roll constraint algorithm.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.ROLL_TOLERANCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT"
-      ]
-    }, {
-      "description": "Set the tolerance for the shake/rattle constraint algorithm.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.SHAKE_TOLERANCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT"
-      ]
-    }, {
-      "description": "Atoms' index on which apply the constraint (v i j k), first is virtual site",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.VIRTUAL_SITE.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.VIRTUAL_SITE"
-      ]
-    }, {
-      "description": "Does not apply the constraint to the MM region within a QM/MM calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.VIRTUAL_SITE.EXCLUDE_MM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.VIRTUAL_SITE"
-      ]
-    }, {
-      "description": "Does not apply the constraint to the QM region within a QM/MM calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.VIRTUAL_SITE.EXCLUDE_QM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.VIRTUAL_SITE"
-      ]
-    }, {
-      "description": "Specify if the constraint/restraint is intermolecular.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.VIRTUAL_SITE.INTERMOLECULAR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.VIRTUAL_SITE"
-      ]
-    }, {
-      "description": "Specifies the molecule number on which constraint will be applied. MOLECULE and MOLNAME keyword exclude themself mutually.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.VIRTUAL_SITE.MOLECULE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.VIRTUAL_SITE"
-      ]
-    }, {
-      "description": "Specifies the name of the molecule on which the constraint will be applied.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.VIRTUAL_SITE.MOLNAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.VIRTUAL_SITE"
-      ]
-    }, {
-      "description": "The constrained paramters' values to construct virtual site.r_v=a*r_ij+b*r_kj",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.VIRTUAL_SITE.PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.VIRTUAL_SITE"
-      ]
-    }, {
-      "description": "Specifies the force constant for the harmonic restraint. The functional form for the restraint is: K*(X-TARGET)^2.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.CONSTRAINT.VIRTUAL_SITE.RESTRAINT.K",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.VIRTUAL_SITE.RESTRAINT"
-      ]
-    }, {
-      "description": "Host name for the i-PI server.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.DRIVER.HOST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.DRIVER"
-      ]
-    }, {
-      "description": "Port number for the i-PI server.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.DRIVER.PORT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.DRIVER"
-      ]
-    }, {
-      "description": "Use a UNIX socket rather than an INET socket.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.DRIVER.UNIX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.DRIVER"
-      ]
-    }, {
-      "description": "If a bias potential counter-acting the weight term should be applied (recommended).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FLEXIBLE_PARTITIONING.BIAS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING"
-      ]
-    }, {
-      "description": "Specifies the central atom.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FLEXIBLE_PARTITIONING.CENTRAL_ATOM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FLEXIBLE_PARTITIONING.CONTROL.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING.CONTROL"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FLEXIBLE_PARTITIONING.CONTROL.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING.CONTROL"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FLEXIBLE_PARTITIONING.CONTROL.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING.CONTROL"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FLEXIBLE_PARTITIONING.CONTROL.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING.CONTROL"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FLEXIBLE_PARTITIONING.CONTROL.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING.CONTROL"
-      ]
-    }, {
-      "description": "Specifies the list of atoms that should remain close to the central atom.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FLEXIBLE_PARTITIONING.INNER_ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING"
-      ]
-    }, {
-      "description": "radius of the inner wall",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FLEXIBLE_PARTITIONING.INNER_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING"
-      ]
-    }, {
-      "description": "Specifies the list of atoms that should remain far from the central atom.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FLEXIBLE_PARTITIONING.OUTER_ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING"
-      ]
-    }, {
-      "description": "radius of the outer wall",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FLEXIBLE_PARTITIONING.OUTER_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING"
-      ]
-    }, {
-      "description": "Sets the width of the smooth counting function.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FLEXIBLE_PARTITIONING.SMOOTH_WIDTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING"
-      ]
-    }, {
-      "description": "Sets the force constant of the repulsive harmonic potential",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FLEXIBLE_PARTITIONING.STRENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING"
-      ]
-    }, {
-      "description": "Sets the temperature parameter that is used in the baising potential.It is recommended to use the actual simulation temperature",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FLEXIBLE_PARTITIONING.TEMPERATURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FLEXIBLE_PARTITIONING.WEIGHTS.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING.WEIGHTS"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FLEXIBLE_PARTITIONING.WEIGHTS.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING.WEIGHTS"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FLEXIBLE_PARTITIONING.WEIGHTS.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING.WEIGHTS"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FLEXIBLE_PARTITIONING.WEIGHTS.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING.WEIGHTS"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FLEXIBLE_PARTITIONING.WEIGHTS.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING.WEIGHTS"
-      ]
-    }, {
-      "description": "Set the relative tolerance for the convergence of the free energy derivative",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.ALCHEMICAL_CHANGE.EPS_CONV",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.ALCHEMICAL_CHANGE"
-      ]
-    }, {
-      "description": "Set the number of equilibration steps, skipped to compute averages",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.ALCHEMICAL_CHANGE.NEQUIL_STEPS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.ALCHEMICAL_CHANGE"
-      ]
-    }, {
-      "description": "Defines the perturbing parameter of the alchemical change tranformation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.ALCHEMICAL_CHANGE.PARAMETER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.ALCHEMICAL_CHANGE"
-      ]
-    }, {
-      "description": "Specifies the weighting function (umbrella potential, part of the mixing function)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.ALCHEMICAL_CHANGE.WEIGHTING_FUNCTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.ALCHEMICAL_CHANGE"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.FREE_ENERGY_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.FREE_ENERGY_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.FREE_ENERGY_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.FREE_ENERGY_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.FREE_ENERGY_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.FREE_ENERGY_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.FREE_ENERGY_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.FREE_ENERGY_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.FREE_ENERGY_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.FREE_ENERGY_INFO"
-      ]
-    }, {
-      "description": "COLVAR average temperature. Only for restarting purposes.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.COLVAR_AVG_TEMPERATURE_RESTART",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "If Well-tempered metaD is used, the temperature parameter must be specified.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.DELTA_T",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "This keyword enables the spawning of the hills. Default .FALSE.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.DO_HILLS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "Specified the theta",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.EXT_LAGRANGE_FS.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.EXT_LAGRANGE_FS"
-      ]
-    }, {
-      "description": "Specified the theta",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.EXT_LAGRANGE_SS.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.EXT_LAGRANGE_SS"
-      ]
-    }, {
-      "description": "Specified the positions",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.EXT_LAGRANGE_SS0.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.EXT_LAGRANGE_SS0"
-      ]
-    }, {
-      "description": "Specified the velocities",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.EXT_LAGRANGE_VVP.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.EXT_LAGRANGE_VVP"
-      ]
-    }, {
-      "description": "By setting this variable larger than 0 the tail of the Gaussian hill  is damped to zero faster. The Gaussian function is multiplied by a cutoff function that becomes active at |x-X0|>HILL_TAIL_CUTOFF*SCALE, where X0 is the location of the Gaussian and SCALE is the width of the Gaussian. For more than one METAVAR X0 and SCALE are METAVAR-dependent.  (1-(|x-X0|/HILL_TAIL_CUTOFF*SCALE)^P_EXP)/(1-(|x-X0|/HILL_TAIL_CUTOFF*SCALE)^Q_EXP)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.HILL_TAIL_CUTOFF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "Specifies whether an extended-lagrangian should be used. Default .FALSE.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.LAGRANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "If a Lagrangian scheme is used the eq. motion of the COLVARS are integrated with a LANGEVIN scheme.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.LANGEVIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "Specifies the colvar on which to apply metadynamics.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.METAVAR.COLVAR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR"
-      ]
-    }, {
-      "description": "Specifies the friction term in Langevin integration of the collective variable in the extended lagrangian scheme.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.METAVAR.GAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR"
-      ]
-    }, {
-      "description": "Specifies the lambda parameter of the collective variable in the extended lagrangian scheme.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.METAVAR.LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR"
-      ]
-    }, {
-      "description": "Specifies the mass parameter of the collective variable in the extended lagrangian scheme.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.METAVAR.MASS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR"
-      ]
-    }, {
-      "description": "Specifies the scale factor for the following collective variable. The history dependent term has the expression: WW * Sum_{j=1}^{nhills} Prod_{k=1}^{ncolvar} [EXP[-0.5*((ss-ss0(k,j))/SCALE(k))^2]], where ncolvar is the number of defined METAVAR and nhills is the number of spawned hills.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.METAVAR.SCALE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR"
-      ]
-    }, {
-      "description": "Specify the width of the gaussian: WW*e^(-((CV-POS)/sigma)^2)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL.GAUSSIAN.SIGMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL.GAUSSIAN"
-      ]
-    }, {
-      "description": "Specify the height of the gaussian: WW*e^(-((CV-POS)/sigma)^2)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL.GAUSSIAN.WW",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL.GAUSSIAN"
-      ]
-    }, {
-      "description": "Specify the value of the colvar for the wall position",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL.POSITION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL"
-      ]
-    }, {
-      "description": "Specify the direction of the wall.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL.QUADRATIC.DIRECTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL.QUADRATIC"
-      ]
-    }, {
-      "description": "Specify the value of the quadratic potential constant: K*(CV-POS)^2",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL.QUADRATIC.K",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL.QUADRATIC"
-      ]
-    }, {
-      "description": "Specify the direction of the wall.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL.QUARTIC.DIRECTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL.QUARTIC"
-      ]
-    }, {
-      "description": "Specify the value of the quartic potential constant: K*(CV-(POS+/-(1/K^(1/4))))^4",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL.QUARTIC.K",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL.QUARTIC"
-      ]
-    }, {
-      "description": "Specify the direction of the wall.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL.REFLECTIVE.DIRECTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL.REFLECTIVE"
-      ]
-    }, {
-      "description": "Specify the type of wall",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL"
-      ]
-    }, {
-      "description": "Minimum displacement between hills before placing a new hill.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.MIN_DISP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "Specify the minimum MD step interval between spawning two hills. If specified, it must be >= than NT_HILLS. In case MIN_DISP is used, if MIN_DISP is satisfied before MIN_NT_HILLS MD steps have been performed, the MD will continue without any spawning until MIN_NT_HILLS is reached. The default value has the net effect of skipping this check.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.MIN_NT_HILLS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "Sets the total number of walkers in the metadynamic run.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.MULTIPLE_WALKERS.NUMBER_OF_WALKERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.MULTIPLE_WALKERS"
-      ]
-    }, {
-      "description": "Controls the usage of the multiple walkers in a metadynamics run.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.MULTIPLE_WALKERS.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.MULTIPLE_WALKERS"
-      ]
-    }, {
-      "description": "Sets the frequency (in unit of spawned hills) for the communication between the several walkers, in order to update the local list of hills with the ones coming from the other walkers",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.MULTIPLE_WALKERS.WALKER_COMM_FREQUENCY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.MULTIPLE_WALKERS"
-      ]
-    }, {
-      "description": "Sets the walker ID for the local metadynamics run.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.MULTIPLE_WALKERS.WALKER_ID",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.MULTIPLE_WALKERS"
-      ]
-    }, {
-      "description": "Specified the communication filename for each walker.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.MULTIPLE_WALKERS.WALKERS_FILE_NAME.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.MULTIPLE_WALKERS.WALKERS_FILE_NAME"
-      ]
-    }, {
-      "description": "Stores the status of the several walkers in the local run.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.MULTIPLE_WALKERS.WALKERS_STATUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.MULTIPLE_WALKERS"
-      ]
-    }, {
-      "description": "The starting value of previously spawned hills",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.NHILLS_START_VAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "Specify the maximum MD step interval between spawning two hills. When negative, no new hills are spawned and only the hills read from SPAWNED_HILLS_* are in effect. The latteris useful when one wants to add a custom constant bias potential.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.NT_HILLS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "Index of the last hill spawned for this walker.Needed to calculate MIN_DISP",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.OLD_HILL_NUMBER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "Timestep of the last hill spawned for this walker.Needed to calculate MIN_DISP",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.OLD_HILL_STEP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "Exponent at the numerator of the cutoff function to damp the tail of the Gaussian.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.P_EXPONENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "Specify the file name of the external plumed input file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.PLUMED_INPUT_FILE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "Exponent at the denominator of the cutoff function to damp the tail of the Gaussian.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.Q_EXPONENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "Let the last hill grow slowly over NT_HILLS.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.SLOW_GROWTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "Specify the spawned hills",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.SPAWNED_HILLS_HEIGHT.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.SPAWNED_HILLS_HEIGHT"
-      ]
-    }, {
-      "description": "Specify the spawned hills",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.SPAWNED_HILLS_INVDT.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.SPAWNED_HILLS_INVDT"
-      ]
-    }, {
-      "description": "Specify the spawned hills",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.SPAWNED_HILLS_POS.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.SPAWNED_HILLS_POS"
-      ]
-    }, {
-      "description": "Specify the spawned hills",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.SPAWNED_HILLS_SCALE.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.SPAWNED_HILLS_SCALE"
-      ]
-    }, {
-      "description": "The starting step value for metadynamics",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.STEP_START_VAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "Number of sampling points for z",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.TAMCSTEPS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "If a Lagrangian scheme is used the temperature tolerance for the collective variables is specified.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.TEMP_TOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "If a Lagrangian scheme is used the temperature for the collective variables is specified.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.TEMPERATURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "The length of an integration step for colvars (TAMC only)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.TIMESTEP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "Specify whether to use plumed as an external metadynamics driver.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.USE_PLUMED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "This keyword enables Well-tempered metadynamics. Default .FALSE.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.WELL_TEMPERED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "If Well-tempered metaD is used, the gamma parameter must be specified if not DELTA_T.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.WTGAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "Specifies the height of the gaussian to spawn. Default 0.1 .",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METADYN.WW",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "Defines the method to use to compute free energy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY"
-      ]
-    }, {
-      "description": "Set the minimum amount of coarse grained points to collect before starting the statistical analysis",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.UMBRELLA_INTEGRATION.CONVERGENCE_CONTROL.COARSE_GRAINED_POINTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.UMBRELLA_INTEGRATION.CONVERGENCE_CONTROL"
-      ]
-    }, {
-      "description": "Width of segments in MD steps to generate the set of coarse grained data, providing a correlation independent data set.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.UMBRELLA_INTEGRATION.CONVERGENCE_CONTROL.COARSE_GRAINED_WIDTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.UMBRELLA_INTEGRATION.CONVERGENCE_CONTROL"
-      ]
-    }, {
-      "description": "Set the relative tolerance for the convergence of the collective variable averages used to compute the free energy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.UMBRELLA_INTEGRATION.CONVERGENCE_CONTROL.EPS_CONV",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.UMBRELLA_INTEGRATION.CONVERGENCE_CONTROL"
-      ]
-    }, {
-      "description": "Set the confidence limit for the Mann-Kendall trend test.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.UMBRELLA_INTEGRATION.CONVERGENCE_CONTROL.K_CONFIDENCE_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.UMBRELLA_INTEGRATION.CONVERGENCE_CONTROL"
-      ]
-    }, {
-      "description": "Max Width of segments in MD steps to generate the set of coarse grained data.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.UMBRELLA_INTEGRATION.CONVERGENCE_CONTROL.MAX_COARSE_GRAINED_WIDTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.UMBRELLA_INTEGRATION.CONVERGENCE_CONTROL"
-      ]
-    }, {
-      "description": "Set the confidence limit for the Shapiro-Wilks normality test.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.UMBRELLA_INTEGRATION.CONVERGENCE_CONTROL.SW_CONFIDENCE_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.UMBRELLA_INTEGRATION.CONVERGENCE_CONTROL"
-      ]
-    }, {
-      "description": "Set the confidence limit for the Von Neumann serial correlation test.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.UMBRELLA_INTEGRATION.CONVERGENCE_CONTROL.VN_CONFIDENCE_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.UMBRELLA_INTEGRATION.CONVERGENCE_CONTROL"
-      ]
-    }, {
-      "description": "Specifies the colvar used to compute free energy",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.FREE_ENERGY.UMBRELLA_INTEGRATION.UVAR.COLVAR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.UMBRELLA_INTEGRATION.UVAR"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.BFGS.RESTART.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.BFGS.RESTART"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.BFGS.RESTART.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.BFGS.RESTART"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.BFGS.RESTART.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.BFGS.RESTART"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.BFGS.RESTART.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.BFGS.RESTART"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.BFGS.RESTART.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.BFGS.RESTART"
-      ]
-    }, {
-      "description": "Specifies the name of the file used to read the initial Hessian.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.BFGS.RESTART_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.BFGS"
-      ]
-    }, {
-      "description": "Controls the reading of the initial Hessian from file.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.BFGS.RESTART_HESSIAN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.BFGS"
-      ]
-    }, {
-      "description": "Trust radius used in BFGS. Previously set to 0.1. Large values can lead to instabilities",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.BFGS.TRUST_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.BFGS"
-      ]
-    }, {
-      "description": "Uses a model Hessian as initial guess instead of a unit matrix. Should lead in general to improved convergence might be switched off for exotic cases",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.BFGS.USE_MODEL_HESSIAN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.BFGS"
-      ]
-    }, {
-      "description": "Includes a rational function optimization to determine the step. Previously default but did not improve convergence in many cases",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.BFGS.USE_RAT_FUN_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.BFGS"
-      ]
-    }, {
-      "description": "Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.CG.FLETCHER_REEVES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.CG"
-      ]
-    }, {
-      "description": "Use only the gradient, not the energy for line minimizations (e.g. in conjugate gradients).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.CG.LINE_SEARCH.2PNT.LINMIN_GRAD_ONLY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.CG.LINE_SEARCH.2PNT"
-      ]
-    }, {
-      "description": "Max allowed value for the line search step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.CG.LINE_SEARCH.2PNT.MAX_ALLOWED_STEP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.CG.LINE_SEARCH.2PNT"
-      ]
-    }, {
-      "description": "Limit in 1D bracketing during line search in Conjugate Gradients Optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.CG.LINE_SEARCH.GOLD.BRACK_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.CG.LINE_SEARCH.GOLD"
-      ]
-    }, {
-      "description": "Maximum number of iterations in brent algorithm (used for the line search in Conjugated Gradients Optimization)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.CG.LINE_SEARCH.GOLD.BRENT_MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.CG.LINE_SEARCH.GOLD"
-      ]
-    }, {
-      "description": "Tolerance requested during Brent line search in Conjugate Gradients Optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.CG.LINE_SEARCH.GOLD.BRENT_TOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.CG.LINE_SEARCH.GOLD"
-      ]
-    }, {
-      "description": "Initial step size used, e.g. for bracketing or minimizers. Might need to be reduced for systems with close contacts",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.CG.LINE_SEARCH.GOLD.INITIAL_STEP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.CG.LINE_SEARCH.GOLD"
-      ]
-    }, {
-      "description": "1D line search algorithm to be used with the CG optimizer, in increasing order of robustness and cost.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.CG.LINE_SEARCH.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.CG.LINE_SEARCH"
-      ]
-    }, {
-      "description": "Maximum number of steepest descent steps before starting the conjugate gradients optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.CG.MAX_STEEP_STEPS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.CG"
-      ]
-    }, {
-      "description": "Cosine of the angle between two consecutive searching directions. If the angle during a CG optimization is less than the one corresponding to  to the RESTART_LIMIT the CG is reset and one step of steepest descent is  performed.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.CG.RESTART_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.CG"
-      ]
-    }, {
-      "description": "Maximum number of force evaluations per iteration(used for the line search)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.LBFGS.MAX_F_PER_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.LBFGS"
-      ]
-    }, {
-      "description": "Maximum rank (and consequently size) of the approximate Hessian matrix used by the LBFGS optimizer. Larger values (e.g. 30) will accelerate the convergence behaviour at the cost of a larger memory consumption.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.LBFGS.MAX_H_RANK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.LBFGS"
-      ]
-    }, {
-      "description": "Convergence criterium (overrides the general ones):Requested norm threshold of the gradient multiplied by the approximate Hessian.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.LBFGS.WANTED_PROJ_GRADIENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.LBFGS"
-      ]
-    }, {
-      "description": "Convergence criterium (overrides the general ones):Requested relative error on the objective functionof the optimizer (the energy)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.LBFGS.WANTED_REL_F_ERROR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.LBFGS"
-      ]
-    }, {
-      "description": "Convergence criterium for the maximum geometry change between the current and the last optimizer iteration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.MAX_DR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT"
-      ]
-    }, {
-      "description": "Convergence criterium for the maximum force component of the current configuration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.MAX_FORCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT"
-      ]
-    }, {
-      "description": "Specifies the maximum number of geometry optimization steps. One step might imply several force evaluations for the CG and LBFGS optimizers.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT"
-      ]
-    }, {
-      "description": "Specify which method to use to perform a geometry optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.OPTIMIZER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT"
-      ]
-    }, {
-      "description": "Convergence criterium for the root mean square (RMS) geometry change between the current and the last optimizer iteration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.RMS_DR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT"
-      ]
-    }, {
-      "description": "Convergence criterium for the root mean square (RMS) force of the current configuration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.RMS_FORCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT"
-      ]
-    }, {
-      "description": "The starting step value for the GEO_OPT module.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.STEP_START_VAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT"
-      ]
-    }, {
-      "description": "This keyword sets the value of the tolerance angle for the line search  performed to optimize the orientation of the dimer.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ANGLE_TOLERANCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER"
-      ]
-    }, {
-      "description": "Specify on each line the components of the dimer vector.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.DIMER_VECTOR.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.DIMER_VECTOR"
-      ]
-    }, {
-      "description": "This keyword sets the value for the DR parameter.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.DR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER"
-      ]
-    }, {
-      "description": "This keyword controls the interpolation of the gradient whenever possible during the optimization of the Dimer. The use of this keywords saves 1 evaluation  of energy/forces.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.INTERPOLATE_GRADIENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS.RESTART.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS.RESTART"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS.RESTART.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS.RESTART"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS.RESTART.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS.RESTART"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS.RESTART.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS.RESTART"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS.RESTART.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS.RESTART"
-      ]
-    }, {
-      "description": "Specifies the name of the file used to read the initial Hessian.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS.RESTART_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS"
-      ]
-    }, {
-      "description": "Controls the reading of the initial Hessian from file.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS.RESTART_HESSIAN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS"
-      ]
-    }, {
-      "description": "Trust radius used in BFGS. Previously set to 0.1. Large values can lead to instabilities",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS.TRUST_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS"
-      ]
-    }, {
-      "description": "Uses a model Hessian as initial guess instead of a unit matrix. Should lead in general to improved convergence might be switched off for exotic cases",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS.USE_MODEL_HESSIAN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS"
-      ]
-    }, {
-      "description": "Includes a rational function optimization to determine the step. Previously default but did not improve convergence in many cases",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS.USE_RAT_FUN_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS"
-      ]
-    }, {
-      "description": "Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG.FLETCHER_REEVES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG"
-      ]
-    }, {
-      "description": "Use only the gradient, not the energy for line minimizations (e.g. in conjugate gradients).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG.LINE_SEARCH.2PNT.LINMIN_GRAD_ONLY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG.LINE_SEARCH.2PNT"
-      ]
-    }, {
-      "description": "Max allowed value for the line search step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG.LINE_SEARCH.2PNT.MAX_ALLOWED_STEP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG.LINE_SEARCH.2PNT"
-      ]
-    }, {
-      "description": "Limit in 1D bracketing during line search in Conjugate Gradients Optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG.LINE_SEARCH.GOLD.BRACK_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG.LINE_SEARCH.GOLD"
-      ]
-    }, {
-      "description": "Maximum number of iterations in brent algorithm (used for the line search in Conjugated Gradients Optimization)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG.LINE_SEARCH.GOLD.BRENT_MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG.LINE_SEARCH.GOLD"
-      ]
-    }, {
-      "description": "Tolerance requested during Brent line search in Conjugate Gradients Optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG.LINE_SEARCH.GOLD.BRENT_TOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG.LINE_SEARCH.GOLD"
-      ]
-    }, {
-      "description": "Initial step size used, e.g. for bracketing or minimizers. Might need to be reduced for systems with close contacts",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG.LINE_SEARCH.GOLD.INITIAL_STEP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG.LINE_SEARCH.GOLD"
-      ]
-    }, {
-      "description": "1D line search algorithm to be used with the CG optimizer, in increasing order of robustness and cost.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG.LINE_SEARCH.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG.LINE_SEARCH"
-      ]
-    }, {
-      "description": "Maximum number of steepest descent steps before starting the conjugate gradients optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG.MAX_STEEP_STEPS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG"
-      ]
-    }, {
-      "description": "Cosine of the angle between two consecutive searching directions. If the angle during a CG optimization is less than the one corresponding to  to the RESTART_LIMIT the CG is reset and one step of steepest descent is  performed.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG.RESTART_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG"
-      ]
-    }, {
-      "description": "Maximum number of force evaluations per iteration(used for the line search)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.LBFGS.MAX_F_PER_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.LBFGS"
-      ]
-    }, {
-      "description": "Maximum rank (and consequently size) of the approximate Hessian matrix used by the LBFGS optimizer. Larger values (e.g. 30) will accelerate the convergence behaviour at the cost of a larger memory consumption.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.LBFGS.MAX_H_RANK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.LBFGS"
-      ]
-    }, {
-      "description": "Convergence criterium (overrides the general ones):Requested norm threshold of the gradient multiplied by the approximate Hessian.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.LBFGS.WANTED_PROJ_GRADIENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.LBFGS"
-      ]
-    }, {
-      "description": "Convergence criterium (overrides the general ones):Requested relative error on the objective functionof the optimizer (the energy)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.LBFGS.WANTED_REL_F_ERROR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.LBFGS"
-      ]
-    }, {
-      "description": "Convergence criterium for the maximum geometry change between the current and the last optimizer iteration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.MAX_DR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT"
-      ]
-    }, {
-      "description": "Convergence criterium for the maximum force component of the current configuration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.MAX_FORCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT"
-      ]
-    }, {
-      "description": "Specifies the maximum number of geometry optimization steps. One step might imply several force evaluations for the CG and LBFGS optimizers.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT"
-      ]
-    }, {
-      "description": "Specify which method to use to perform a geometry optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.OPTIMIZER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT"
-      ]
-    }, {
-      "description": "Convergence criterium for the root mean square (RMS) geometry change between the current and the last optimizer iteration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.RMS_DR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT"
-      ]
-    }, {
-      "description": "Convergence criterium for the root mean square (RMS) force of the current configuration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.RMS_FORCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT"
-      ]
-    }, {
-      "description": "The starting step value for the ROT_OPT module.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.STEP_START_VAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT"
-      ]
-    }, {
-      "description": "Specify which kind of method to use for locating transition states",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TRANSITION_STATE.METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE"
-      ]
-    }, {
-      "description": "Specify which kind of geometry optimization to perform",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.GEO_OPT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT"
-      ]
-    }, {
-      "description": "The target atom for an AVBMC swap move for each molecule type.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.AVBMC.AVBMC_ATOM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.AVBMC"
-      ]
-    }, {
-      "description": "The outer radius for an AVBMC swap move, in angstroms, for every molecule type.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.AVBMC.AVBMC_RMAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.AVBMC"
-      ]
-    }, {
-      "description": "The inner radius for an AVBMC swap move, in angstroms for every molecule type.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.AVBMC.AVBMC_RMIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.AVBMC"
-      ]
-    }, {
-      "description": "The probability of swapping to an inner region in an AVBMC swap move for each molecule type.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.AVBMC.PBIAS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.AVBMC"
-      ]
-    }, {
-      "description": "For GEMC, the name of the input file for the other box.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.BOX2_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "The file to print current cell length info to.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.CELL_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "The file to print the current coordinates to.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.COORDINATE_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "The file to print current configurational info to.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.DATA_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "The size of the discrete volume move step, in angstroms.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.DISCRETE_STEP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "The file to print current energies to.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.ENERGY_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "Specify the type of simulation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.ENSEMBLE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "The free energy bias (in Kelvin) for swapping a molecule of each type into this box.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.ETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "Prints coordinate/cell/etc information every IPRINT steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.IPRINT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "Dictates if we presample moves with a different potential.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.LBIAS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "Changes the volume of the box in discrete steps, one side at a time.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.LDISCRETE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "Makes nstep in terms of steps, instead of cycles.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.LSTOP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "The file to print current maximum displacement info to.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MAX_DISP_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "Maximum volume displacement, in angstrom**3.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MAX_DISPLACEMENTS.BOX_DISPLACEMENTS.RMVOLUME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MAX_DISPLACEMENTS.BOX_DISPLACEMENTS"
-      ]
-    }, {
-      "description": "Maximum bond angle displacement, in degrees, for each molecule type.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MAX_DISPLACEMENTS.MOL_DISPLACEMENTS.RMANGLE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MAX_DISPLACEMENTS.MOL_DISPLACEMENTS"
-      ]
-    }, {
-      "description": "Maximum bond length displacement, in angstroms, for each molecule type.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MAX_DISPLACEMENTS.MOL_DISPLACEMENTS.RMBOND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MAX_DISPLACEMENTS.MOL_DISPLACEMENTS"
-      ]
-    }, {
-      "description": "Maximum dihedral angle distplacement, in degrees, for each molecule type.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MAX_DISPLACEMENTS.MOL_DISPLACEMENTS.RMDIHEDRAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MAX_DISPLACEMENTS.MOL_DISPLACEMENTS"
-      ]
-    }, {
-      "description": "Maximum rotational displacement, in degrees, for each molecule type.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MAX_DISPLACEMENTS.MOL_DISPLACEMENTS.RMROT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MAX_DISPLACEMENTS.MOL_DISPLACEMENTS"
-      ]
-    }, {
-      "description": "Maximum translational displacement, in angstroms, for each molecule type.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MAX_DISPLACEMENTS.MOL_DISPLACEMENTS.RMTRANS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MAX_DISPLACEMENTS.MOL_DISPLACEMENTS"
-      ]
-    }, {
-      "description": "The file to print the number of molecules to.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MOLECULES_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "The probability of attempting a HMC move on this box.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MOVE_PROBABILITIES.BOX_PROBABILITIES.PMHMC_BOX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MOVE_PROBABILITIES.BOX_PROBABILITIES"
-      ]
-    }, {
-      "description": "The probability of attempting a volume move on this box (GEMC_NpT).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MOVE_PROBABILITIES.BOX_PROBABILITIES.PMVOL_BOX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MOVE_PROBABILITIES.BOX_PROBABILITIES"
-      ]
-    }, {
-      "description": "The probability of attempting an AVBMC swap move on each molecule type.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MOVE_PROBABILITIES.MOL_PROBABILITIES.PMAVBMC_MOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MOVE_PROBABILITIES.MOL_PROBABILITIES"
-      ]
-    }, {
-      "description": "The probability of attempting a molecule rotation of a given molecule type.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MOVE_PROBABILITIES.MOL_PROBABILITIES.PMROT_MOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MOVE_PROBABILITIES.MOL_PROBABILITIES"
-      ]
-    }, {
-      "description": "The probability of attempting a molecule swap of a given molecule type.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MOVE_PROBABILITIES.MOL_PROBABILITIES.PMSWAP_MOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MOVE_PROBABILITIES.MOL_PROBABILITIES"
-      ]
-    }, {
-      "description": "The probability of attempting a conformational change of a given molecule type.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MOVE_PROBABILITIES.MOL_PROBABILITIES.PMTRAION_MOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MOVE_PROBABILITIES.MOL_PROBABILITIES"
-      ]
-    }, {
-      "description": "The probability of attempting a molecule translation of a given molecule type.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MOVE_PROBABILITIES.MOL_PROBABILITIES.PMTRANS_MOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MOVE_PROBABILITIES.MOL_PROBABILITIES"
-      ]
-    }, {
-      "description": "The probability of attempting an AVBMC swap move.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MOVE_PROBABILITIES.PMAVBMC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MOVE_PROBABILITIES"
-      ]
-    }, {
-      "description": "The probability of attempting a hybrid MC move.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MOVE_PROBABILITIES.PMHMC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MOVE_PROBABILITIES"
-      ]
-    }, {
-      "description": "The probability of attempting a swap move.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MOVE_PROBABILITIES.PMSWAP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MOVE_PROBABILITIES"
-      ]
-    }, {
-      "description": "The probability of attempting a conformational change.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MOVE_PROBABILITIES.PMTRAION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MOVE_PROBABILITIES"
-      ]
-    }, {
-      "description": "The probability of attempting a molecule translation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MOVE_PROBABILITIES.PMTRANS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MOVE_PROBABILITIES"
-      ]
-    }, {
-      "description": "The probability of attempting a volume move.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MOVE_PROBABILITIES.PMVOLUME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MOVE_PROBABILITIES"
-      ]
-    }, {
-      "description": "Every iuptrans steps update maximum translation/rotation/configurational changes.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MOVE_UPDATES.IUPTRANS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MOVE_UPDATES"
-      ]
-    }, {
-      "description": "Every iupvolume steps update maximum volume displacement.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MOVE_UPDATES.IUPVOLUME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MOVE_UPDATES"
-      ]
-    }, {
-      "description": "The file to print the move statistics to.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.MOVES_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "Specifies the number of classical moves between energy evaluations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.NMOVES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "Specifies the number of MC cycles.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.NSTEP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "How many insertions to try per swap move.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.NSWAPMOVES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "Use this many random orientations to compute the second virial coefficient (ENSEMBLE=VIRIAL)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.NVIRIAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "The pressure for NpT simulations, in bar.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.PRESSURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "Number of random numbers from the acceptance/rejection stream to skip",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.RANDOMTOSKIP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "Name of the restart file for MC information.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.RESTART_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "Read initial configuration from restart file.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.RESTART",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "The temperature of the simulation, in Kelvin.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.TEMPERATURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "The temperatures you wish to compute the virial coefficient for.  Only used if ensemble=VIRIAL.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MC.VIRIAL_TEMPS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "number of respa steps for fast degrees of freedom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.N_RESP_FAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS"
-      ]
-    }, {
-      "description": "Temperature in K used to control the fast degrees of freedom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.TEMP_FAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS"
-      ]
-    }, {
-      "description": "Temperature in K used to control the slow degrees of freedom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.TEMP_SLOW",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS"
-      ]
-    }, {
-      "description": "Maximum accepted temperature deviation from the expected value, for the fast motion.If 0, no rescaling is performed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.TEMP_TOL_FAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS"
-      ]
-    }, {
-      "description": "Maximum accepted temperature deviation from the expected value, for the slow motion.If 0, no rescaling is performed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.TEMP_TOL_SLOW",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS"
-      ]
-    }, {
-      "description": "Specifies a list of atoms to thermostat.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.DEFINE_REGION.LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.DEFINE_REGION"
-      ]
-    }, {
-      "description": "In a QM/MM run all  MM atoms are specified as a whole ensemble to be thermostated",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.DEFINE_REGION.MM_SUBSYS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.DEFINE_REGION"
-      ]
-    }, {
-      "description": "Specifies the name of the molecules to thermostat",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.DEFINE_REGION.MOLNAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.DEFINE_REGION"
-      ]
-    }, {
-      "description": "In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.DEFINE_REGION.QM_SUBSYS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.DEFINE_REGION"
-      ]
-    }, {
-      "description": "Specify positions of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE.COORD.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE.COORD"
-      ]
-    }, {
-      "description": "Specify masses of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE.FORCE.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE.FORCE"
-      ]
-    }, {
-      "description": "length of the Nose-Hoover chain",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE.LENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE"
-      ]
-    }, {
-      "description": "Specify masses of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE.MASS.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE.MASS"
-      ]
-    }, {
-      "description": "number of multiple timesteps to be used for the NoseHoover chain",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE.MTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE"
-      ]
-    }, {
-      "description": "timeconstant of the thermostat chain",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE.TIMECON",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE"
-      ]
-    }, {
-      "description": "Specify velocities of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE.VELOCITY.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE.VELOCITY"
-      ]
-    }, {
-      "description": "order of the yoshida integretor used for the thermostat",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE.YOSHIDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE"
-      ]
-    }, {
-      "description": "Determines the defined region for fast thermostat",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.REGION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST"
-      ]
-    }, {
-      "description": "Specify the thermostat used for the constant temperature ensembles.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST"
-      ]
-    }, {
-      "description": "Specifies a list of atoms to thermostat.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.DEFINE_REGION.LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.DEFINE_REGION"
-      ]
-    }, {
-      "description": "In a QM/MM run all  MM atoms are specified as a whole ensemble to be thermostated",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.DEFINE_REGION.MM_SUBSYS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.DEFINE_REGION"
-      ]
-    }, {
-      "description": "Specifies the name of the molecules to thermostat",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.DEFINE_REGION.MOLNAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.DEFINE_REGION"
-      ]
-    }, {
-      "description": "In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.DEFINE_REGION.QM_SUBSYS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.DEFINE_REGION"
-      ]
-    }, {
-      "description": "Specify positions of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE.COORD.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE.COORD"
-      ]
-    }, {
-      "description": "Specify masses of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE.FORCE.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE.FORCE"
-      ]
-    }, {
-      "description": "length of the Nose-Hoover chain",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE.LENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE"
-      ]
-    }, {
-      "description": "Specify masses of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE.MASS.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE.MASS"
-      ]
-    }, {
-      "description": "number of multiple timesteps to be used for the NoseHoover chain",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE.MTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE"
-      ]
-    }, {
-      "description": "timeconstant of the thermostat chain",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE.TIMECON",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE"
-      ]
-    }, {
-      "description": "Specify velocities of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE.VELOCITY.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE.VELOCITY"
-      ]
-    }, {
-      "description": "order of the yoshida integretor used for the thermostat",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE.YOSHIDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE"
-      ]
-    }, {
-      "description": "Determines the defined region for slow thermostat",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.REGION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW"
-      ]
-    }, {
-      "description": "Specify the thermostat used for the constant temperature ensembles.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW"
-      ]
-    }, {
-      "description": "The maximum accepted angular velocity. This option is ignored when the system is periodic. Removes the components of the velocities thatproject on the external rotational degrees of freedom.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ANGVEL_TOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "Set the initial angular velocity to zero. This option is ignored when the system is periodic or when initial velocities are defined. Technically, the part of the random initial velocities that projects on the external rotational degrees of freedom is subtracted.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ANGVEL_ZERO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "Specifies the rescaling factor for annealing velocities of the CELL Automatically enables the annealing procedure for the CELL. This scheme works only for ensambles that do not have thermostat on CELLS velocities.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ANNEALING_CELL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "Specifies the rescaling factor for annealing velocities. Automatically enables the annealing procedure. This scheme works only for ensembles that do not have thermostats on particles.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ANNEALING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "Setup up the simulation time when the acquisition process to compute  averages is started.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.ACQUISITION_START_TIME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES"
-      ]
-    }, {
-      "description": "Switch for computing the averages of COLVARs.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.AVERAGE_COLVAR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.PRINT_AVERAGES.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.PRINT_AVERAGES"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.PRINT_AVERAGES.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.PRINT_AVERAGES"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.PRINT_AVERAGES.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.PRINT_AVERAGES"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.PRINT_AVERAGES.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.PRINT_AVERAGES"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.PRINT_AVERAGES.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.PRINT_AVERAGES"
-      ]
-    }, {
-      "description": "COLVARS averages",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVE_COLVARS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "CONSTANT ENERGY average",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVE_ECONS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "METRIC TENSOR averages",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVE_MMATRIX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "PRESSURE average",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVE_PRESS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "PV CONSTRAINTS average",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVE_PV_CNSTR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "PV XC average",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVE_PV_FOCK_4C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "PV KINETIC average",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVE_PV_KIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "PV TOTAL average",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVE_PV_TOT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "PV VIRIAL average",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVE_PV_VIR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "PV XC average",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVE_PV_XC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "P_{XX} average",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVE_PXX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "ALPHA cell angle average",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVEALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "BETA cell angle average",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVEBETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "CELL VECTOR A average",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVECELL_A",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "CELL VECTOR B average",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVECELL_B",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "CELL VECTOR C average",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVECELL_C",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "CPU average",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVECPU",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "GAMMA cell angle average",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVEGAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "HUGONIOT average",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVEHUGONIOT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "QM KINETIC ENERGY average in QMMM runs",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVEKIN_QM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "KINETIC ENERGY average",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVEKIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "POTENTIAL ENERGY average",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVEPOT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "BAROSTAT TEMPERATURE average",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVETEMP_BARO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "QM TEMPERATURE average in QMMM runs",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVETEMP_QM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "TEMPERATURE average",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVETEMP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "VOLUME average",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.AVEVOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "TIME STEP starting the evaluation of averages",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.RESTART_AVERAGES.ITIMES_START",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES"
-      ]
-    }, {
-      "description": "Controls the calculations of the averages.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.AVERAGES.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES"
-      ]
-    }, {
-      "description": "Specify masses of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.MASS.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.MASS"
-      ]
-    }, {
-      "description": "Initial pressure",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.PRESSURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT"
-      ]
-    }, {
-      "description": "Maximum oscillation of the Barostat temperature imposed by rescaling.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.TEMP_TOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT"
-      ]
-    }, {
-      "description": "Barostat initial temperature. If not set, the ensemble temperature is used instead.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.TEMPERATURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT"
-      ]
-    }, {
-      "description": "Specify an initial thermostat DOF CHI for Ad-Langevin thermostat.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.AD_LANGEVIN.CHI.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.AD_LANGEVIN.CHI"
-      ]
-    }, {
-      "description": "Specify an initial thermostat DOF MASS for Ad-Langevin thermostat.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.AD_LANGEVIN.MASS.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.AD_LANGEVIN.MASS"
-      ]
-    }, {
-      "description": "Time constant of the Langevin part of the AD_LANGEVIN thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.AD_LANGEVIN.TIMECON_LANGEVIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.AD_LANGEVIN"
-      ]
-    }, {
-      "description": "Time constant of the Nose-Hoover part of the AD_LANGEVIN thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.AD_LANGEVIN.TIMECON_NH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.AD_LANGEVIN"
-      ]
-    }, {
-      "description": "Specify an initial RNG stream record",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.CSVR.RNG_INIT.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.CSVR.RNG_INIT"
-      ]
-    }, {
-      "description": "Specify an initial thermostat energy for CSVR thermostat.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.CSVR.THERMOSTAT_ENERGY.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.CSVR.THERMOSTAT_ENERGY"
-      ]
-    }, {
-      "description": "Time constant of the CSVR thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.CSVR.TIMECON",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.CSVR"
-      ]
-    }, {
-      "description": "A matrix The defaults give optimal sampling for most cristalline and liquid compounds. Generated with the parameters set kv_4-4.acentered on w_0=40 cm^-1.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.GLE.A_LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.GLE"
-      ]
-    }, {
-      "description": "scaling factor for matrix A (for generic matrix A, depends on the characteristic frequency of the system).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.GLE.A_SCALE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.GLE"
-      ]
-    }, {
-      "description": "C matrix",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.GLE.C_LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.GLE"
-      ]
-    }, {
-      "description": "Size of the gle matrix",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.GLE.NDIM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.GLE"
-      ]
-    }, {
-      "description": "Specify an initial RNG stream record",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.GLE.RNG_INIT.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.GLE.RNG_INIT"
-      ]
-    }, {
-      "description": "Specify s variable for GLE thermostat",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.GLE.S.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.GLE.S"
-      ]
-    }, {
-      "description": "Specify an initial thermostat energy for CSVR thermostat.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.GLE.THERMOSTAT_ENERGY.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.GLE.THERMOSTAT_ENERGY"
-      ]
-    }, {
-      "description": "Specify positions of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE.COORD.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE.COORD"
-      ]
-    }, {
-      "description": "Specify masses of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE.FORCE.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE.FORCE"
-      ]
-    }, {
-      "description": "length of the Nose-Hoover chain",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE.LENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "Specify masses of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE.MASS.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE.MASS"
-      ]
-    }, {
-      "description": "number of multiple timesteps to be used for the NoseHoover chain",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE.MTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "timeconstant of the thermostat chain",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE.TIMECON",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "Specify velocities of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE.VELOCITY.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE.VELOCITY"
-      ]
-    }, {
-      "description": "order of the yoshida integretor used for the thermostat",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE.YOSHIDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "Specify the thermostat used for the constant temperature ensembles.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.THERMOSTAT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT"
-      ]
-    }, {
-      "description": "Barostat time constant",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.TIMECON",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT"
-      ]
-    }, {
-      "description": "Specify velocities of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.VELOCITY.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.VELOCITY"
-      ]
-    }, {
-      "description": "For NPT_F only: allows the screening of one or more components of the virial in order to relax the cell only along specific cartesian axis",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.BAROSTAT.VIRIAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT"
-      ]
-    }, {
-      "description": "Defines the list of atoms for which the velocities are modified. Each record consists of the atomic index, the velocity vector, and a weight to define which fraction of the total energy is assigned to the current atom:<p><tt><big>Atomic_index v<sub>x</sub> v<sub>y</sub> v<sub>x</sub> Weight</big></tt></p>",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.CASCADE.ATOM_LIST.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.CASCADE.ATOM_LIST"
-      ]
-    }, {
-      "description": "Total energy transferred to the system during the cascade event.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.CASCADE.ENERGY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.CASCADE"
-      ]
-    }, {
-      "description": "Controls the activation of the CASCADE section.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.CASCADE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.CASCADE"
-      ]
-    }, {
-      "description": "The maximum accepted velocity of the center of mass. With Shell-Model, comvel may drift if MD%THERMOSTAT%REGION /= GLOBAL",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.COMVEL_TOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "This keyword sets a maximum atomic displacement  in each Cartesian direction.The maximum velocity is evaluated and if it is too large to remainwithin the assigned limit, the time step is rescaled accordingly,and the first half step of the velocity verlet is repeated.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.DISPLACEMENT_TOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "The starting  value of the conserved quantity",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ECONS_START_VAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "The ensemble/integrator that you want to use for MD propagation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.ENSEMBLE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "Gamma parameter for the Langevin dynamics (LD)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.LANGEVIN.GAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.LANGEVIN"
-      ]
-    }, {
-      "description": "Imaginary Langevin Friction term for LD with noisy forces.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.LANGEVIN.NOISY_GAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.LANGEVIN"
-      ]
-    }, {
-      "description": "Shadow Langevin Friction term for LD with noisy forces in order to adjust Noisy_Gamma.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.LANGEVIN.SHADOW_GAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.LANGEVIN"
-      ]
-    }, {
-      "description": "Effective cell mass",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.MSST.CMASS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.MSST"
-      ]
-    }, {
-      "description": "Initial energy",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.MSST.ENERGY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.MSST"
-      ]
-    }, {
-      "description": "Damping coefficient for cell volume",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.MSST.GAMMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.MSST"
-      ]
-    }, {
-      "description": "Initial pressure",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.MSST.PRESSURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.MSST"
-      ]
-    }, {
-      "description": "Initial volume",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.MSST.VOLUME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.MSST"
-      ]
-    }, {
-      "description": "Velocity shock",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.MSST.VSHOCK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.MSST"
-      ]
-    }, {
-      "description": "Specify the filename where the cell is stored (for trajectories generated within variable cell ensembles).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.REFTRAJ.CELL_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.REFTRAJ"
-      ]
-    }, {
-      "description": "Evaluate energy and forces for each retrieved snapshot during a REFTRAJ run",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.REFTRAJ.EVAL_ENERGY_FORCES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.REFTRAJ"
-      ]
-    }, {
-      "description": "Index of the snapshot stored in the trajectory file from which to start a REFTRAJ run",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.REFTRAJ.FIRST_SNAPSHOT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.REFTRAJ"
-      ]
-    }, {
-      "description": "Index of the last snapshot stored in the trajectory file that is read along a REFTRAJ run",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.REFTRAJ.LAST_SNAPSHOT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.REFTRAJ"
-      ]
-    }, {
-      "description": "Specifies a list of atoms to thermostat.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.REFTRAJ.MSD.DEFINE_REGION.LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.REFTRAJ.MSD.DEFINE_REGION"
-      ]
-    }, {
-      "description": "In a QM/MM run all  MM atoms are specified as a whole ensemble to be thermostated",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.REFTRAJ.MSD.DEFINE_REGION.MM_SUBSYS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.REFTRAJ.MSD.DEFINE_REGION"
-      ]
-    }, {
-      "description": "Specifies the name of the molecules to thermostat",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.REFTRAJ.MSD.DEFINE_REGION.MOLNAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.REFTRAJ.MSD.DEFINE_REGION"
-      ]
-    }, {
-      "description": "In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.REFTRAJ.MSD.DEFINE_REGION.QM_SUBSYS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.REFTRAJ.MSD.DEFINE_REGION"
-      ]
-    }, {
-      "description": "Identify the atoms that moved from their initialposition of a distance larger than a given tolerance (see msd%displacement_tol).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.REFTRAJ.MSD.DISPLACED_ATOM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.REFTRAJ.MSD"
-      ]
-    }, {
-      "description": "Lower limit to define displaced atoms",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.REFTRAJ.MSD.DISPLACEMENT_TOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.REFTRAJ.MSD"
-      ]
-    }, {
-      "description": "Set up the calculation of the MSD for each atomic kind",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.REFTRAJ.MSD.MSD_PER_KIND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.REFTRAJ.MSD"
-      ]
-    }, {
-      "description": "Set up the calculation of the MSD for each molecule kind.The position of the center of mass of the molecule is considered.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.REFTRAJ.MSD.MSD_PER_MOLKIND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.REFTRAJ.MSD"
-      ]
-    }, {
-      "description": "Set up the calculation of the MSD for each defined region.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.REFTRAJ.MSD.MSD_PER_REGION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.REFTRAJ.MSD"
-      ]
-    }, {
-      "description": "Specify the filename where the initial reference configuration is stored.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.REFTRAJ.MSD.REF0_FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.REFTRAJ.MSD"
-      ]
-    }, {
-      "description": "controls the activation of core-level spectroscopy simulations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.REFTRAJ.MSD.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.REFTRAJ.MSD"
-      ]
-    }, {
-      "description": " Stride in number of snapshot for the  reftraj analysis",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.REFTRAJ.STRIDE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.REFTRAJ"
-      ]
-    }, {
-      "description": "Specify the filename where the trajectory is stored.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.REFTRAJ.TRAJ_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.REFTRAJ"
-      ]
-    }, {
-      "description": "Enables the possibility to read a CELL file with information on the CELL size during the MD.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.REFTRAJ.VARIABLE_VOLUME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.REFTRAJ"
-      ]
-    }, {
-      "description": "The number of reference MD steps between two RESPA corrections.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.RESPA.FREQUENCY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.RESPA"
-      ]
-    }, {
-      "description": "When necessary rescale the temperature per each kind separately",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SCALE_TEMP_KIND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "This keyword sets a maximum variation of the shell core distance in each Cartesian direction.The maximum internal core-shell velocity is evaluated and if it is too large to remainwithin the assigned limit, the time step is rescaled accordingly,and the first half step of the velocity verlet is repeated.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.DISPLACEMENT_SHELL_TOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL"
-      ]
-    }, {
-      "description": "If nvt or npt, the core and shell velocities are controlled by the same thermostat used for the particle. This might favour heat exchange and additional rescaling of the internal core-shell velocity is needed (TEMP_TOL)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.NOSE_PARTICLE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL"
-      ]
-    }, {
-      "description": "Maximum accepted temperature deviation from the expected value, for the internal core-shell motion.If 0, no rescaling is performed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.TEMP_TOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL"
-      ]
-    }, {
-      "description": "Temperature in K used to control the internal velocities of the core-shell motion",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.TEMPERATURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL"
-      ]
-    }, {
-      "description": "Specify an initial thermostat DOF CHI for Ad-Langevin thermostat.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.AD_LANGEVIN.CHI.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.AD_LANGEVIN.CHI"
-      ]
-    }, {
-      "description": "Specify an initial thermostat DOF MASS for Ad-Langevin thermostat.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.AD_LANGEVIN.MASS.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.AD_LANGEVIN.MASS"
-      ]
-    }, {
-      "description": "Time constant of the Langevin part of the AD_LANGEVIN thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.AD_LANGEVIN.TIMECON_LANGEVIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.AD_LANGEVIN"
-      ]
-    }, {
-      "description": "Time constant of the Nose-Hoover part of the AD_LANGEVIN thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.AD_LANGEVIN.TIMECON_NH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.AD_LANGEVIN"
-      ]
-    }, {
-      "description": "Specify an initial RNG stream record",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.CSVR.RNG_INIT.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.CSVR.RNG_INIT"
-      ]
-    }, {
-      "description": "Specify an initial thermostat energy for CSVR thermostat.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.CSVR.THERMOSTAT_ENERGY.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.CSVR.THERMOSTAT_ENERGY"
-      ]
-    }, {
-      "description": "Time constant of the CSVR thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.CSVR.TIMECON",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.CSVR"
-      ]
-    }, {
-      "description": "Specifies a list of atoms to thermostat.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.DEFINE_REGION.LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.DEFINE_REGION"
-      ]
-    }, {
-      "description": "In a QM/MM run all  MM atoms are specified as a whole ensemble to be thermostated",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.DEFINE_REGION.MM_SUBSYS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.DEFINE_REGION"
-      ]
-    }, {
-      "description": "Specifies the name of the molecules to thermostat",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.DEFINE_REGION.MOLNAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.DEFINE_REGION"
-      ]
-    }, {
-      "description": "In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.DEFINE_REGION.QM_SUBSYS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.DEFINE_REGION"
-      ]
-    }, {
-      "description": "A matrix The defaults give optimal sampling for most cristalline and liquid compounds. Generated with the parameters set kv_4-4.acentered on w_0=40 cm^-1.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.GLE.A_LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.GLE"
-      ]
-    }, {
-      "description": "scaling factor for matrix A (for generic matrix A, depends on the characteristic frequency of the system).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.GLE.A_SCALE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.GLE"
-      ]
-    }, {
-      "description": "C matrix",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.GLE.C_LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.GLE"
-      ]
-    }, {
-      "description": "Size of the gle matrix",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.GLE.NDIM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.GLE"
-      ]
-    }, {
-      "description": "Specify an initial RNG stream record",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.GLE.RNG_INIT.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.GLE.RNG_INIT"
-      ]
-    }, {
-      "description": "Specify s variable for GLE thermostat",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.GLE.S.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.GLE.S"
-      ]
-    }, {
-      "description": "Specify an initial thermostat energy for CSVR thermostat.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.GLE.THERMOSTAT_ENERGY.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.GLE.THERMOSTAT_ENERGY"
-      ]
-    }, {
-      "description": "Specify positions of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.NOSE.COORD.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.NOSE.COORD"
-      ]
-    }, {
-      "description": "Specify masses of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.NOSE.FORCE.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.NOSE.FORCE"
-      ]
-    }, {
-      "description": "length of the Nose-Hoover chain",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.NOSE.LENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "Specify masses of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.NOSE.MASS.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.NOSE.MASS"
-      ]
-    }, {
-      "description": "number of multiple timesteps to be used for the NoseHoover chain",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.NOSE.MTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "timeconstant of the thermostat chain",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.NOSE.TIMECON",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "Specify velocities of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.NOSE.VELOCITY.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.NOSE.VELOCITY"
-      ]
-    }, {
-      "description": "order of the yoshida integretor used for the thermostat",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.NOSE.YOSHIDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "Determines the region each thermostat is attached to.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.REGION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT"
-      ]
-    }, {
-      "description": "Specify the thermostat used for the constant temperature ensembles.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.SHELL.THERMOSTAT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT"
-      ]
-    }, {
-      "description": "The starting step value for the MD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.STEP_START_VAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "The number of MD steps to perform",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.STEPS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "Compute the temperature per each kind separately",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.TEMP_KIND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "The maximum accepted deviation of the (global) temperaturefrom the desired target temperature before a rescaling of the velocites is performed. If it is 0 no rescaling is performed. NOTE: This keyword is obsolescent; Using a CSVR thermostat with a short timeconstant is recommended as a better alternative.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.TEMP_TOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "The temperature in K used to initialize the velocities with init and pos restart, and in the NPT/NVT simulations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.TEMPERATURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "When ENSEMBLE is set to LANGEVIN, Controls whether the atoms in the thermal region should undergo Langevin MD. If not, then they will undergo NVE Born-Oppenheimer MD.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMAL_REGION.DEFINE_REGION.DO_LANGEVIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMAL_REGION.DEFINE_REGION"
-      ]
-    }, {
-      "description": "Specifies a list of atoms belonging to the region.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMAL_REGION.DEFINE_REGION.LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMAL_REGION.DEFINE_REGION"
-      ]
-    }, {
-      "description": "Maximum accepted temperature deviation from the expected value for this region. If temp_tol=0 no rescaling is performed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMAL_REGION.DEFINE_REGION.TEMP_TOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMAL_REGION.DEFINE_REGION"
-      ]
-    }, {
-      "description": "The temperature in K used to initialize the velocities of the atoms in this region",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMAL_REGION.DEFINE_REGION.TEMPERATURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMAL_REGION.DEFINE_REGION"
-      ]
-    }, {
-      "description": "If ENSEMBLE is set to LANGEVIN, controls whether the atoms NOT defined in the thermal regions to undergo langevin MD or not. If not, then the atoms will undergo NVE Born-Oppenheimer MD.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMAL_REGION.DO_LANGEVIN_DEFAULT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMAL_REGION"
-      ]
-    }, {
-      "description": "Control the rescaling ot the velocities in all the regions, according to the temperature assigned to each reagion, when RESTART_VELOCITY in EXT_RESTART is active.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMAL_REGION.FORCE_RESCALING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMAL_REGION"
-      ]
-    }, {
-      "description": "Specify an initial thermostat DOF CHI for Ad-Langevin thermostat.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.AD_LANGEVIN.CHI.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.AD_LANGEVIN.CHI"
-      ]
-    }, {
-      "description": "Specify an initial thermostat DOF MASS for Ad-Langevin thermostat.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.AD_LANGEVIN.MASS.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.AD_LANGEVIN.MASS"
-      ]
-    }, {
-      "description": "Time constant of the Langevin part of the AD_LANGEVIN thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.AD_LANGEVIN.TIMECON_LANGEVIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.AD_LANGEVIN"
-      ]
-    }, {
-      "description": "Time constant of the Nose-Hoover part of the AD_LANGEVIN thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.AD_LANGEVIN.TIMECON_NH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.AD_LANGEVIN"
-      ]
-    }, {
-      "description": "Specify an initial RNG stream record",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.CSVR.RNG_INIT.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.CSVR.RNG_INIT"
-      ]
-    }, {
-      "description": "Specify an initial thermostat energy for CSVR thermostat.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.CSVR.THERMOSTAT_ENERGY.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.CSVR.THERMOSTAT_ENERGY"
-      ]
-    }, {
-      "description": "Time constant of the CSVR thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.CSVR.TIMECON",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.CSVR"
-      ]
-    }, {
-      "description": "Specifies a list of atoms to thermostat.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.DEFINE_REGION.LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.DEFINE_REGION"
-      ]
-    }, {
-      "description": "In a QM/MM run all  MM atoms are specified as a whole ensemble to be thermostated",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.DEFINE_REGION.MM_SUBSYS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.DEFINE_REGION"
-      ]
-    }, {
-      "description": "Specifies the name of the molecules to thermostat",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.DEFINE_REGION.MOLNAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.DEFINE_REGION"
-      ]
-    }, {
-      "description": "In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.DEFINE_REGION.QM_SUBSYS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.DEFINE_REGION"
-      ]
-    }, {
-      "description": "A matrix The defaults give optimal sampling for most cristalline and liquid compounds. Generated with the parameters set kv_4-4.acentered on w_0=40 cm^-1.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.GLE.A_LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.GLE"
-      ]
-    }, {
-      "description": "scaling factor for matrix A (for generic matrix A, depends on the characteristic frequency of the system).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.GLE.A_SCALE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.GLE"
-      ]
-    }, {
-      "description": "C matrix",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.GLE.C_LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.GLE"
-      ]
-    }, {
-      "description": "Size of the gle matrix",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.GLE.NDIM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.GLE"
-      ]
-    }, {
-      "description": "Specify an initial RNG stream record",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.GLE.RNG_INIT.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.GLE.RNG_INIT"
-      ]
-    }, {
-      "description": "Specify s variable for GLE thermostat",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.GLE.S.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.GLE.S"
-      ]
-    }, {
-      "description": "Specify an initial thermostat energy for CSVR thermostat.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.GLE.THERMOSTAT_ENERGY.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.GLE.THERMOSTAT_ENERGY"
-      ]
-    }, {
-      "description": "Specify positions of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.NOSE.COORD.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.NOSE.COORD"
-      ]
-    }, {
-      "description": "Specify masses of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.NOSE.FORCE.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.NOSE.FORCE"
-      ]
-    }, {
-      "description": "length of the Nose-Hoover chain",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.NOSE.LENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "Specify masses of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.NOSE.MASS.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.NOSE.MASS"
-      ]
-    }, {
-      "description": "number of multiple timesteps to be used for the NoseHoover chain",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.NOSE.MTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "timeconstant of the thermostat chain",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.NOSE.TIMECON",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "Specify velocities of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.NOSE.VELOCITY.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.NOSE.VELOCITY"
-      ]
-    }, {
-      "description": "order of the yoshida integretor used for the thermostat",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.NOSE.YOSHIDA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "Determines the region each thermostat is attached to.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.REGION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT"
-      ]
-    }, {
-      "description": "Specify the thermostat used for the constant temperature ensembles.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.THERMOSTAT.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT"
-      ]
-    }, {
-      "description": "The starting timer value for the MD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.TIME_START_VAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "The length of an integration step (in case RESPA the large TIMESTEP)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.TIMESTEP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "Mixing factor used for updating velocities.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.VELOCITY_SOFTENING.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.VELOCITY_SOFTENING"
-      ]
-    }, {
-      "description": "Displacement used to obtain y.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.VELOCITY_SOFTENING.DELTA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.VELOCITY_SOFTENING"
-      ]
-    }, {
-      "description": "Number of softening iterations performed. Typical values are around 40 steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.MD.VELOCITY_SOFTENING.STEPS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.VELOCITY_SOFTENING"
-      ]
-    }, {
-      "description": "Specify positions of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.BEADS.COORD.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.BEADS.COORD"
-      ]
-    }, {
-      "description": "Specify velocities of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.BEADS.VELOCITY.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.BEADS.VELOCITY"
-      ]
-    }, {
-      "description": "timestep (might be subdivised in nrespa subtimesteps",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.DT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT"
-      ]
-    }, {
-      "description": "Propagate all DOF but the centroid - useful for equilibration of the non-centroid modes (activated only if TRANSFORMATION==NORMAL)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.FIX_CENTROID_POS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT"
-      ]
-    }, {
-      "description": "A matrix The defaults give optimal sampling for most cristalline and liquid compounds. Generated with the parameters set kv_4-4.acentered on w_0=40 cm^-1.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.GLE.A_LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.GLE"
-      ]
-    }, {
-      "description": "scaling factor for matrix A (for generic matrix A, depends on the characteristic frequency of the system).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.GLE.A_SCALE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.GLE"
-      ]
-    }, {
-      "description": "C matrix",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.GLE.C_LIST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.GLE"
-      ]
-    }, {
-      "description": "Size of the gle matrix",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.GLE.NDIM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.GLE"
-      ]
-    }, {
-      "description": "Specify an initial RNG stream record",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.GLE.RNG_INIT.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.GLE.RNG_INIT"
-      ]
-    }, {
-      "description": "Specify s variable for GLE thermostat",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.GLE.S.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.GLE.S"
-      ]
-    }, {
-      "description": "Specify an initial thermostat energy for CSVR thermostat.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.GLE.THERMOSTAT_ENERGY.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.GLE.THERMOSTAT_ENERGY"
-      ]
-    }, {
-      "description": "how many time slices to change at once (+1). Must be a power of 2 currently",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.BISECTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "PBC unit cell shape for helium",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.CELL_SHAPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "PBC unit cell size (NOTE 1: density, number of atoms and volume are interdependent - give only two of them; NOTE 2: for small cell sizes specify NATOMS instead)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.CELL_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "Specify positions of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.COORD.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM.COORD"
-      ]
-    }, {
-      "description": "trial density of helium for determining the helium box size",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.DENSITY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "Drop He environments if N_restart > N_runtime (Warning: this will cause data loss in the restart file!)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.DROP_UNUSED_ENVS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "Number of real values should be 3 * <num_solute_atoms> * <num_solute_beads>",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.FORCE.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM.FORCE"
-      ]
-    }, {
-      "description": "Simulate helium solvent only, disregard solute entirely",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.HELIUM_ONLY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "Number of MC iterations at the same time slice(s)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.INOROT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "how often to reselect the time slice(s) to work on",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.IROT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "Probability ratio betw M-VALUE and other cycle lengths",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.M-SAMPLING.M-RATIO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM.M-SAMPLING"
-      ]
-    }, {
-      "description": "Value of m treated in a special way",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.M-SAMPLING.M-VALUE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM.M-SAMPLING"
-      ]
-    }, {
-      "description": "how large cyclic permutations to try",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.MAX_PERM_CYCLE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "Number of helium atoms",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.NATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "Number of helium path integral beads",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.NBEADS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "Number of independent helium environments (only for restarts, do not set explicitly)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.NUM_ENV",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "Use periodic boundary conditions for helium",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.PERIODIC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "Specify particle index permutation for every helium atom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.PERM.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM.PERM"
-      ]
-    }, {
-      "description": "Name of the Helium interaction potential file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.POTENTIAL_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "Presample He coordinates before first PIMD step",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.PRESAMPLE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "Maximum RDF range, defaults to unit cell size",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.RDF.MAXR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM.RDF"
-      ]
-    }, {
-      "description": "Number of bins",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.RDF.NBIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM.RDF"
-      ]
-    }, {
-      "description": "Cubefile data",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.RHO.CUBE_DATA.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM.RHO.CUBE_DATA"
-      ]
-    }, {
-      "description": "Weight the restarted density should be given (number of MC steps used to average the restarted density, negative value - the same weight as the run-time density, usually should not be changed)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.RHO.IWEIGHT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM.RHO"
-      ]
-    }, {
-      "description": "Number of bins",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.RHO.NBIN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM.RHO"
-      ]
-    }, {
-      "description": "Whether or not to actually calculate densities (requires significant amount of memory, depending on the value of NBIN)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.RHO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM.RHO"
-      ]
-    }, {
-      "description": "Three real arrays of DIMENSION(3,2) times two RNG streams - 36 real values per processor",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.RNG_STATE.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM.RNG_STATE"
-      ]
-    }, {
-      "description": "Whether or not to actually use this section",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.HELIUM.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "adds random velocity component to the centroid modes (useful to correct for the averaging out of the speed of various beads)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.INIT.CENTROID_SPEED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.INIT"
-      ]
-    }, {
-      "description": "Use the same Levy path for all atoms, though with mass-dependent variances (might help at very low T)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.INIT.LEVY_CORRELATED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.INIT"
-      ]
-    }, {
-      "description": "Sample bead positions assuming free particle behavior (performs a Levy random walk of length P around the classical position of each atom at the physical temperature defined in PINT%TEMP)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.INIT.LEVY_POS_SAMPLE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.INIT"
-      ]
-    }, {
-      "description": "Initial seed for the (pseudo)random number generator that controls Levy walk for bead positions.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.INIT.LEVY_SEED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.INIT"
-      ]
-    }, {
-      "description": "Multiplicative correction factor for the temperature at which the Levy walk is performed (correction is due to the interactions that modify the spread of a free particle)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.INIT.LEVY_TEMP_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.INIT"
-      ]
-    }, {
-      "description": "add gaussian noise to the positions of the beads",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.INIT.RANDOMIZE_POS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.INIT"
-      ]
-    }, {
-      "description": "set the initial velocities to zero",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.INIT.VELOCITY_QUENCH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.INIT"
-      ]
-    }, {
-      "description": "scale initial velocities to the temperature given in MOTION%PINT%TEMP",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.INIT.VELOCITY_SCALE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.INIT"
-      ]
-    }, {
-      "description": "Specify the iteration number from which it should be counted",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.ITERATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT"
-      ]
-    }, {
-      "description": "Maximum step number (the program will stop if ITERATION >= MAX_STEP even if NUM_STEPS has not been reached)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.MAX_STEP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT"
-      ]
-    }, {
-      "description": "mass scale factor for non-centroid degrees of freedom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.NORMALMODE.MODEFACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.NORMALMODE"
-      ]
-    }, {
-      "description": "Value of the thermostat mass of non-centroid degrees of freedom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.NORMALMODE.Q_BEAD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.NORMALMODE"
-      ]
-    }, {
-      "description": "Value of the thermostat mass of centroid degree of freedom",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.NORMALMODE.Q_CENTROID",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.NORMALMODE"
-      ]
-    }, {
-      "description": "Specify positions of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.NOSE.COORD.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.NOSE.COORD"
-      ]
-    }, {
-      "description": "length of nose-hoover chain. 0 means no thermostat",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.NOSE.NNOS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.NOSE"
-      ]
-    }, {
-      "description": "Specify velocities of the system",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.NOSE.VELOCITY.DEFAULT_KEYWORD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.NOSE.VELOCITY"
-      ]
-    }, {
-      "description": "number of respa steps for the bead for each md step",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.NRESPA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT"
-      ]
-    }, {
-      "description": "Number of steps (if MAX_STEP is not explicitly given the program will perform this number of steps)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.NUM_STEPS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT"
-      ]
-    }, {
-      "description": "Specify number of processors to use for each replica",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.PROC_PER_REPLICA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT"
-      ]
-    }, {
-      "description": "Specify number beads to use",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.P",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT"
-      ]
-    }, {
-      "description": "Value of the j parameter for the staging transformation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.STAGING.J",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.STAGING"
-      ]
-    }, {
-      "description": "Value of the nose-hoover mass for the endbead (Q_end)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.STAGING.Q_END",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.STAGING"
-      ]
-    }, {
-      "description": "threshold for the oscillations of the temperature excedeed which the temperature is rescaled. 0 means no rescaling.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.T_TOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT"
-      ]
-    }, {
-      "description": "The temperature you want to simulate",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.TEMP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT"
-      ]
-    }, {
-      "description": "Specifies the coordinate transformation to use",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PINT.TRANSFORMATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CELL.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CELL"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CELL.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CELL"
-      ]
-    }, {
-      "description": "Iteration level for the Band Calculation Steps",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CELL.EACH.BAND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CELL.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CELL.EACH.BSSE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CELL.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the Cell optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CELL.EACH.CELL_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CELL.EACH"
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-    }, {
-      "description": "Iteration level for the Energy Perturbation (EP) linear solver",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CELL.EACH.EP_LIN_SOLVER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CELL.EACH"
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-    }, {
-      "description": "Iteration level for the Geometry optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CELL.EACH.GEO_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CELL.EACH"
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-    }, {
-      "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CELL.EACH.JUST_ENERGY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CELL.EACH"
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-    }, {
-      "description": "Iteration level for the MD steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CELL.EACH.MD",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CELL.EACH"
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-    }, {
-      "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CELL.EACH.METADYNAMICS",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CELL.EACH"
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-      "description": "Iteration level for POWELL based optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CELL.EACH.POWELL_OPT",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CELL.EACH"
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-    }, {
-      "description": "Iteration level for the SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CELL.EACH.QS_SCF",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CELL.EACH"
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-    }, {
-      "description": "Iteration level for the evaluation of the Replica Environment",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CELL.EACH.REPLICA_EVAL",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CELL.EACH"
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-      "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CELL.EACH.ROT_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CELL.EACH"
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-      "description": "Iteration level for the Shell-Core distances optimization steps",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CELL.EACH.SHELL_OPT",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CELL.EACH"
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-      "description": "Iteration level for the solution of the coefficients of the splines",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CELL.EACH.SPLINE_FIND_COEFFS",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CELL.EACH"
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-    }, {
-      "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CELL.EACH.XAS_SCF",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CELL.EACH"
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-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CELL.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CELL"
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-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CELL.LOG_PRINT_KEY",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CELL"
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-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CELL.SECTION_PARAMETERS",
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-      "superNames": [
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-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_FORCES.ADD_LAST",
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-      "superNames": [
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-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
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-      "superNames": [
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-      "description": "Iteration level for the Band Calculation Steps",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_FORCES.EACH.BAND",
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-      "superNames": [
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-      "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_FORCES.EACH.BSSE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CORE_FORCES.EACH"
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-      "description": "Iteration level for the Cell optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_FORCES.EACH.CELL_OPT",
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-        "x_cp2k_section_input_MOTION.PRINT.CORE_FORCES.EACH"
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-      "description": "Iteration level for the Energy Perturbation (EP) linear solver",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_FORCES.EACH.EP_LIN_SOLVER",
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-      "superNames": [
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-      "description": "Iteration level for the Geometry optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_FORCES.EACH.GEO_OPT",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CORE_FORCES.EACH"
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-      "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_FORCES.EACH.JUST_ENERGY",
-      "shape": [],
-      "superNames": [
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-      "description": "Iteration level for the MD steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_FORCES.EACH.MD",
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-      "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_FORCES.EACH.METADYNAMICS",
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-      "superNames": [
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-      "description": "Iteration level for POWELL based optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_FORCES.EACH.POWELL_OPT",
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-      "superNames": [
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-    }, {
-      "description": "Iteration level for the SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_FORCES.EACH.QS_SCF",
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-      "superNames": [
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-      "description": "Iteration level for the evaluation of the Replica Environment",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_FORCES.EACH.REPLICA_EVAL",
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-      "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_FORCES.EACH.ROT_OPT",
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-      "name": "x_cp2k_input_MOTION.PRINT.CORE_FORCES.EACH.SHELL_OPT",
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-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_FORCES.EACH.SPLINE_FIND_COEFFS",
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-      "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
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-      "name": "x_cp2k_input_MOTION.PRINT.CORE_FORCES.FORMAT",
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-      "superNames": [
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-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_FORCES.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
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-      "description": "Level starting at which this proprety is printed",
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-      "superNames": [
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-    }, {
-      "description": "Specify the unit of measurement for the quantity in output. All available CP2K units can be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_FORCES.UNIT",
-      "shape": [],
-      "superNames": [
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-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_TRAJECTORY.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CORE_TRAJECTORY"
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-    }, {
-      "description": "Write the MM charges to the BETA field of the PDB file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_TRAJECTORY.CHARGE_BETA",
-      "shape": [],
-      "superNames": [
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-    }, {
-      "description": "Write the MM charges to the very last field of the PDB file (starting from column 81)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_TRAJECTORY.CHARGE_EXTENDED",
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-      "description": "Write the MM charges to the OCCUP field of the PDB file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_TRAJECTORY.CHARGE_OCCUP",
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-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_TRAJECTORY.COMMON_ITERATION_LEVELS",
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-      "superNames": [
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-    }, {
-      "description": "Iteration level for the Band Calculation Steps",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_TRAJECTORY.EACH.BAND",
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-    }, {
-      "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_TRAJECTORY.EACH.BSSE",
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-      "superNames": [
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-      "description": "Iteration level for the Cell optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_TRAJECTORY.EACH.CELL_OPT",
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-      "dtypeStr": "C",
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-      "description": "Iteration level for the Geometry optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_TRAJECTORY.EACH.GEO_OPT",
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-    }, {
-      "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_TRAJECTORY.EACH.JUST_ENERGY",
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-      "description": "Iteration level for the MD steps.",
-      "dtypeStr": "C",
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-      "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
-      "dtypeStr": "C",
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-      "description": "Iteration level for POWELL based optimization steps.",
-      "dtypeStr": "C",
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-      "superNames": [
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-    }, {
-      "description": "Iteration level for the SCF Steps.",
-      "dtypeStr": "C",
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-      "description": "Iteration level for the evaluation of the Replica Environment",
-      "dtypeStr": "C",
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-      "superNames": [
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-    }, {
-      "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_TRAJECTORY.EACH.ROT_OPT",
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-      "dtypeStr": "C",
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-      "description": "Iteration level for the solution of the coefficients of the splines",
-      "dtypeStr": "C",
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-    }, {
-      "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_TRAJECTORY.EACH.XAS_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CORE_TRAJECTORY.EACH"
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-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
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-      "superNames": [
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-    }, {
-      "description": "Specifies the format of the output file for the trajectory of cores.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_TRAJECTORY.FORMAT",
-      "shape": [],
-      "superNames": [
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-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_TRAJECTORY.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
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-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_TRAJECTORY.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CORE_TRAJECTORY"
-      ]
-    }, {
-      "description": "Specify the unit of measurement for the quantity in output. All available CP2K units can be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.CORE_TRAJECTORY.UNIT",
-      "shape": [],
-      "superNames": [
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-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
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-      "name": "x_cp2k_input_MOTION.PRINT.FORCES.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.FORCES"
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-      "description": "Specifies the format of the output file for the forces.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.FORCES.FORMAT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.FORCES"
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-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
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-      "name": "x_cp2k_input_MOTION.PRINT.FORCES.LOG_PRINT_KEY",
-      "shape": [],
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-        "x_cp2k_section_input_MOTION.PRINT.FORCES"
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-      "description": "Level starting at which this proprety is printed",
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-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
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-      "dtypeStr": "C",
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-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.MIXED_ENERGIES.EACH.EP_LIN_SOLVER",
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-      "description": "Iteration level for the Geometry optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.MIXED_ENERGIES.EACH.GEO_OPT",
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-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.MIXED_ENERGIES.EACH.JUST_ENERGY",
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-      "description": "Iteration level for the MD steps.",
-      "dtypeStr": "C",
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-      "name": "x_cp2k_input_MOTION.PRINT.MIXED_ENERGIES.EACH.METADYNAMICS",
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-      "description": "Iteration level for POWELL based optimization steps.",
-      "dtypeStr": "C",
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-      "description": "Iteration level for the SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.MIXED_ENERGIES.EACH.QS_SCF",
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-      "dtypeStr": "C",
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-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.MIXED_ENERGIES.EACH.ROT_OPT",
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-      "description": "Iteration level for the Shell-Core distances optimization steps",
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-      "description": "Iteration level for the solution of the coefficients of the splines",
-      "dtypeStr": "C",
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-      "dtypeStr": "C",
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-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
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-      "superNames": [
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.RESTART"
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-      "dtypeStr": "C",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.RESTART"
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-    }, {
-      "description": "Iteration level for the Band Calculation Steps",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART.EACH.BAND",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.RESTART.EACH"
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-    }, {
-      "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
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-      "name": "x_cp2k_input_MOTION.PRINT.RESTART.EACH.BSSE",
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-      "description": "Iteration level for the Cell optimization steps.",
-      "dtypeStr": "C",
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-      "superNames": [
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-      "dtypeStr": "C",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.RESTART.EACH"
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-      "description": "Iteration level for the Geometry optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART.EACH.GEO_OPT",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.RESTART.EACH"
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-    }, {
-      "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART.EACH.JUST_ENERGY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.RESTART.EACH"
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-    }, {
-      "description": "Iteration level for the MD steps.",
-      "dtypeStr": "C",
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-      "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART.EACH.METADYNAMICS",
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-      "description": "Iteration level for POWELL based optimization steps.",
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-      "superNames": [
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-    }, {
-      "description": "Iteration level for the SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART.EACH.QS_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.RESTART.EACH"
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-    }, {
-      "description": "Iteration level for the evaluation of the Replica Environment",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART.EACH.REPLICA_EVAL",
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-      "superNames": [
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-      "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART.EACH.ROT_OPT",
-      "shape": [],
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-      "description": "Iteration level for the Shell-Core distances optimization steps",
-      "dtypeStr": "C",
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-    }, {
-      "description": "Iteration level for the solution of the coefficients of the splines",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART.EACH.SPLINE_FIND_COEFFS",
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-    }, {
-      "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART.EACH.XAS_SCF",
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-      "superNames": [
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-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
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-      "superNames": [
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-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART.LOG_PRINT_KEY",
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-      "superNames": [
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-    }, {
-      "description": "Level starting at which this proprety is printed",
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-      "superNames": [
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-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
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-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART_HISTORY.EACH.BAND",
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-    }, {
-      "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
-      "dtypeStr": "C",
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-      "description": "Iteration level for the Cell optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART_HISTORY.EACH.CELL_OPT",
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-      "dtypeStr": "C",
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-      "description": "Iteration level for the Geometry optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART_HISTORY.EACH.GEO_OPT",
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-      "superNames": [
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-    }, {
-      "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART_HISTORY.EACH.JUST_ENERGY",
-      "shape": [],
-      "superNames": [
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-    }, {
-      "description": "Iteration level for the MD steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART_HISTORY.EACH.MD",
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-      "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.RESTART_HISTORY.EACH"
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-    }, {
-      "description": "Iteration level for POWELL based optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART_HISTORY.EACH.POWELL_OPT",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.RESTART_HISTORY.EACH"
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-    }, {
-      "description": "Iteration level for the SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART_HISTORY.EACH.QS_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.RESTART_HISTORY.EACH"
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-    }, {
-      "description": "Iteration level for the evaluation of the Replica Environment",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART_HISTORY.EACH.REPLICA_EVAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.RESTART_HISTORY.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART_HISTORY.EACH.ROT_OPT",
-      "shape": [],
-      "superNames": [
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-      ]
-    }, {
-      "description": "Iteration level for the Shell-Core distances optimization steps",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART_HISTORY.EACH.SHELL_OPT",
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-      "description": "Iteration level for the solution of the coefficients of the splines",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART_HISTORY.EACH.SPLINE_FIND_COEFFS",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.RESTART_HISTORY.EACH"
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-    }, {
-      "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART_HISTORY.EACH.XAS_SCF",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.RESTART_HISTORY.EACH"
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-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART_HISTORY.FILENAME",
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-        "x_cp2k_section_input_MOTION.PRINT.RESTART_HISTORY"
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-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.RESTART_HISTORY.LOG_PRINT_KEY",
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-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.RESTART_HISTORY"
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-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_FORCES.ADD_LAST",
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-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
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-      "superNames": [
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-      "description": "Iteration level for the Band Calculation Steps",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_FORCES.EACH.BAND",
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-      "description": "Iteration level for the Cell optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_FORCES.EACH.CELL_OPT",
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-      "description": "Iteration level for the Energy Perturbation (EP) linear solver",
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-      "description": "Iteration level for the Geometry optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_FORCES.EACH.GEO_OPT",
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-      "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_FORCES.EACH.JUST_ENERGY",
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-      "superNames": [
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-      "description": "Iteration level for the MD steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_FORCES.EACH.MD",
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-      "superNames": [
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-      "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_FORCES.EACH.METADYNAMICS",
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-      "description": "Iteration level for POWELL based optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_FORCES.EACH.POWELL_OPT",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_FORCES.EACH"
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-      "description": "Iteration level for the SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_FORCES.EACH.QS_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_FORCES.EACH"
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-      "description": "Iteration level for the evaluation of the Replica Environment",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_FORCES.EACH.REPLICA_EVAL",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_FORCES.EACH"
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-    }, {
-      "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_FORCES.EACH.ROT_OPT",
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-      "superNames": [
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-      "description": "Iteration level for the Shell-Core distances optimization steps",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_FORCES.EACH.SHELL_OPT",
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-      "description": "Iteration level for the solution of the coefficients of the splines",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_FORCES.EACH.SPLINE_FIND_COEFFS",
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-      "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_FORCES.EACH.XAS_SCF",
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-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_FORCES.LOG_PRINT_KEY",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_FORCES"
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-      "description": "Level starting at which this proprety is printed",
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-      "description": "Specify the unit of measurement for the quantity in output. All available CP2K units can be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_FORCES.UNIT",
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-      "superNames": [
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-    }, {
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-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_TRAJECTORY.ADD_LAST",
-      "shape": [],
-      "superNames": [
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-    }, {
-      "description": "Write the MM charges to the BETA field of the PDB file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_TRAJECTORY.CHARGE_BETA",
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-      "superNames": [
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-      "description": "Write the MM charges to the very last field of the PDB file (starting from column 81)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_TRAJECTORY.CHARGE_EXTENDED",
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-      "description": "Write the MM charges to the OCCUP field of the PDB file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_TRAJECTORY.CHARGE_OCCUP",
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-      "dtypeStr": "C",
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-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_TRAJECTORY.EACH.BAND",
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-    }, {
-      "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_TRAJECTORY.EACH.BSSE",
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-      "description": "Iteration level for the Cell optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_TRAJECTORY.EACH.CELL_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_TRAJECTORY.EACH"
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-      "description": "Iteration level for the Energy Perturbation (EP) linear solver",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_TRAJECTORY.EACH.EP_LIN_SOLVER",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_TRAJECTORY.EACH"
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-    }, {
-      "description": "Iteration level for the Geometry optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_TRAJECTORY.EACH.GEO_OPT",
-      "shape": [],
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-      "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_TRAJECTORY.EACH.JUST_ENERGY",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_TRAJECTORY.EACH"
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-    }, {
-      "description": "Iteration level for the MD steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_TRAJECTORY.EACH.MD",
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-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_TRAJECTORY.EACH"
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-      "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_TRAJECTORY.EACH.METADYNAMICS",
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-      "description": "Iteration level for POWELL based optimization steps.",
-      "dtypeStr": "C",
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-    }, {
-      "description": "Iteration level for the SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_TRAJECTORY.EACH.QS_SCF",
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-      "dtypeStr": "C",
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-      "shape": [],
-      "superNames": [
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-    }, {
-      "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_TRAJECTORY.EACH.ROT_OPT",
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-      "superNames": [
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-      "description": "Iteration level for the Shell-Core distances optimization steps",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_TRAJECTORY.EACH.SHELL_OPT",
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-      "superNames": [
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-      "description": "Iteration level for the solution of the coefficients of the splines",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_TRAJECTORY.EACH.SPLINE_FIND_COEFFS",
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-    }, {
-      "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_TRAJECTORY.EACH.XAS_SCF",
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-      "superNames": [
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-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
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-      "superNames": [
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-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_TRAJECTORY.FORMAT",
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-      "superNames": [
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-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_TRAJECTORY.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_TRAJECTORY"
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-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_TRAJECTORY.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
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-    }, {
-      "description": "Specify the unit of measurement for the quantity in output. All available CP2K units can be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_TRAJECTORY.UNIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_TRAJECTORY"
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-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_VELOCITIES.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_VELOCITIES.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES"
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-    }, {
-      "description": "Iteration level for the Band Calculation Steps",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_VELOCITIES.EACH.BAND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_VELOCITIES.EACH.BSSE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES.EACH"
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-    }, {
-      "description": "Iteration level for the Cell optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_VELOCITIES.EACH.CELL_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES.EACH"
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-    }, {
-      "description": "Iteration level for the Energy Perturbation (EP) linear solver",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_VELOCITIES.EACH.EP_LIN_SOLVER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the Geometry optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_VELOCITIES.EACH.GEO_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES.EACH"
-      ]
-    }, {
-      "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_VELOCITIES.EACH.JUST_ENERGY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the MD steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_VELOCITIES.EACH.MD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_VELOCITIES.EACH.METADYNAMICS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES.EACH"
-      ]
-    }, {
-      "description": "Iteration level for POWELL based optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_VELOCITIES.EACH.POWELL_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_VELOCITIES.EACH.QS_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the evaluation of the Replica Environment",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_VELOCITIES.EACH.REPLICA_EVAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_VELOCITIES.EACH.ROT_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the Shell-Core distances optimization steps",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_VELOCITIES.EACH.SHELL_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the solution of the coefficients of the splines",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_VELOCITIES.EACH.SPLINE_FIND_COEFFS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_VELOCITIES.EACH.XAS_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES.EACH"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_VELOCITIES.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES"
-      ]
-    }, {
-      "description": "Specifies the format of the output file for the velocities of shells.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_VELOCITIES.FORMAT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_VELOCITIES.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_VELOCITIES.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES"
-      ]
-    }, {
-      "description": "Specify the unit of measurement for the quantity in output. All available CP2K units can be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.SHELL_VELOCITIES.UNIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRESS.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRESS"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRESS.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRESS"
-      ]
-    }, {
-      "description": "Iteration level for the Band Calculation Steps",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRESS.EACH.BAND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRESS.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRESS.EACH.BSSE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRESS.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the Cell optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRESS.EACH.CELL_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRESS.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the Energy Perturbation (EP) linear solver",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRESS.EACH.EP_LIN_SOLVER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRESS.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the Geometry optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRESS.EACH.GEO_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRESS.EACH"
-      ]
-    }, {
-      "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRESS.EACH.JUST_ENERGY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRESS.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the MD steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRESS.EACH.MD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRESS.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRESS.EACH.METADYNAMICS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRESS.EACH"
-      ]
-    }, {
-      "description": "Iteration level for POWELL based optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRESS.EACH.POWELL_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRESS.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRESS.EACH.QS_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRESS.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the evaluation of the Replica Environment",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRESS.EACH.REPLICA_EVAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRESS.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRESS.EACH.ROT_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRESS.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the Shell-Core distances optimization steps",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRESS.EACH.SHELL_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRESS.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the solution of the coefficients of the splines",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRESS.EACH.SPLINE_FIND_COEFFS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRESS.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRESS.EACH.XAS_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRESS.EACH"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRESS.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRESS"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRESS.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRESS"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRESS.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRESS"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA"
-      ]
-    }, {
-      "description": "Print the angle formed by the atoms specified by their indices",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.ANGLE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA"
-      ]
-    }, {
-      "description": "Print the dihedral angle between the planes defined by the atoms (a,b,c) and the atoms (b,c,d) specified by their indices",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.DIHEDRAL_ANGLE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA"
-      ]
-    }, {
-      "description": "Print the distance between the atoms a and b specified by their indices",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.DISTANCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA"
-      ]
-    }, {
-      "description": "Iteration level for the Band Calculation Steps",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.EACH.BAND",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.EACH.BSSE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the Cell optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.EACH.CELL_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the Energy Perturbation (EP) linear solver",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.EACH.EP_LIN_SOLVER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the Geometry optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.EACH.GEO_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA.EACH"
-      ]
-    }, {
-      "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.EACH.JUST_ENERGY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the MD steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.EACH.MD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.EACH.METADYNAMICS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA.EACH"
-      ]
-    }, {
-      "description": "Iteration level for POWELL based optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.EACH.POWELL_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.EACH.QS_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the evaluation of the Replica Environment",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.EACH.REPLICA_EVAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.EACH.ROT_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the Shell-Core distances optimization steps",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.EACH.SHELL_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the solution of the coefficients of the splines",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.EACH.SPLINE_FIND_COEFFS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.EACH.XAS_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA.EACH"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA"
-      ]
-    }, {
-      "description": "Print the position vectors in scaled coordinates of the atoms specified by a list of their indices",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.POSITION_SCALED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA"
-      ]
-    }, {
-      "description": "Print the position vectors in Cartesian coordinates of the atoms specified by a list of their indices",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.POSITION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA"
-      ]
-    }, {
-      "description": "Specify the unit of measurement for the quantity in output. All available CP2K units can be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.STRUCTURE_DATA.UNIT",
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-      "name": "x_cp2k_input_MOTION.PRINT.TRAJECTORY.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.TRAJECTORY"
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-      "description": "Write the MM charges to the BETA field of the PDB file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.TRAJECTORY.CHARGE_BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.TRAJECTORY"
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-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
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-      "description": "Iteration level for the Band Calculation Steps",
-      "dtypeStr": "C",
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-        "x_cp2k_section_input_MOTION.PRINT.TRAJECTORY.EACH"
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-      "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.TRAJECTORY.EACH.BSSE",
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-      "description": "Iteration level for the Cell optimization steps.",
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-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.TRAJECTORY.EACH.GEO_OPT",
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-        "x_cp2k_section_input_MOTION.PRINT.TRAJECTORY.EACH"
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-      "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.TRAJECTORY.EACH.JUST_ENERGY",
-      "shape": [],
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-        "x_cp2k_section_input_MOTION.PRINT.TRAJECTORY.EACH"
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-      "description": "Iteration level for the MD steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.TRAJECTORY.EACH.MD",
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-      "dtypeStr": "C",
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-      "description": "Iteration level for POWELL based optimization steps.",
-      "dtypeStr": "C",
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-      "description": "Iteration level for the SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.TRAJECTORY.EACH.QS_SCF",
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-      "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.TRAJECTORY.EACH.ROT_OPT",
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-      "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.TRAJECTORY.EACH.XAS_SCF",
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-        "x_cp2k_section_input_MOTION.PRINT.TRAJECTORY"
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-        "x_cp2k_section_input_MOTION.PRINT.TRAJECTORY"
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-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.TRAJECTORY.UNIT",
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-      "superNames": [
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-      "dtypeStr": "C",
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-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.TRANSLATION_VECTOR.EACH.BAND",
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-      "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.TRANSLATION_VECTOR.EACH.BSSE",
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-      "description": "Iteration level for the Geometry optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.TRANSLATION_VECTOR.EACH.GEO_OPT",
-      "shape": [],
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-      "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.TRANSLATION_VECTOR.EACH.JUST_ENERGY",
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-      "description": "Iteration level for the MD steps.",
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-      "description": "Iteration level for POWELL based optimization steps.",
-      "dtypeStr": "C",
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-      "description": "Iteration level for the SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.TRANSLATION_VECTOR.EACH.QS_SCF",
-      "shape": [],
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-      "description": "Iteration level for the evaluation of the Replica Environment",
-      "dtypeStr": "C",
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-      "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.TRANSLATION_VECTOR.EACH.ROT_OPT",
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-      "description": "Iteration level for the Shell-Core distances optimization steps",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.TRANSLATION_VECTOR.EACH.SHELL_OPT",
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-      "description": "Iteration level for the solution of the coefficients of the splines",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.TRANSLATION_VECTOR.EACH.SPLINE_FIND_COEFFS",
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-      "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.TRANSLATION_VECTOR.EACH.XAS_SCF",
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-      "shape": [],
-      "superNames": [
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-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.TRANSLATION_VECTOR.LOG_PRINT_KEY",
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-      "description": "Level starting at which this proprety is printed",
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-      "dtypeStr": "C",
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-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
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-      "description": "Iteration level for the Band Calculation Steps",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.VELOCITIES.EACH.BAND",
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-    }, {
-      "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.VELOCITIES.EACH.BSSE",
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-      "description": "Iteration level for the Cell optimization steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.VELOCITIES.EACH.CELL_OPT",
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-      "description": "Iteration level for the Geometry optimization steps.",
-      "dtypeStr": "C",
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-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.VELOCITIES.EACH.JUST_ENERGY",
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-      "dtypeStr": "C",
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-      "dtypeStr": "C",
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-    }, {
-      "description": "Iteration level for the SCF Steps.",
-      "dtypeStr": "C",
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-      "description": "Iteration level for the evaluation of the Replica Environment",
-      "dtypeStr": "C",
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-      "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.VELOCITIES.EACH.ROT_OPT",
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-      "dtypeStr": "C",
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-      "description": "Iteration level for the solution of the coefficients of the splines",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.VELOCITIES.EACH.SPLINE_FIND_COEFFS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.VELOCITIES.EACH"
-      ]
-    }, {
-      "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.VELOCITIES.EACH.XAS_SCF",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.VELOCITIES.EACH"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.VELOCITIES.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.VELOCITIES"
-      ]
-    }, {
-      "description": "Specifies the format of the output file for the velocities.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.VELOCITIES.FORMAT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.VELOCITIES"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.VELOCITIES.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.VELOCITIES"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.VELOCITIES.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.VELOCITIES"
-      ]
-    }, {
-      "description": "Specify the unit of measurement for the quantity in output. All available CP2K units can be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.PRINT.VELOCITIES.UNIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.VELOCITIES"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.BFGS.RESTART.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.BFGS.RESTART"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.BFGS.RESTART.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.BFGS.RESTART"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.BFGS.RESTART.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.BFGS.RESTART"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.BFGS.RESTART.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.BFGS.RESTART"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.BFGS.RESTART.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.BFGS.RESTART"
-      ]
-    }, {
-      "description": "Specifies the name of the file used to read the initial Hessian.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.BFGS.RESTART_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.BFGS"
-      ]
-    }, {
-      "description": "Controls the reading of the initial Hessian from file.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.BFGS.RESTART_HESSIAN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.BFGS"
-      ]
-    }, {
-      "description": "Trust radius used in BFGS. Previously set to 0.1. Large values can lead to instabilities",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.BFGS.TRUST_RADIUS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.BFGS"
-      ]
-    }, {
-      "description": "Uses a model Hessian as initial guess instead of a unit matrix. Should lead in general to improved convergence might be switched off for exotic cases",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.BFGS.USE_MODEL_HESSIAN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.BFGS"
-      ]
-    }, {
-      "description": "Includes a rational function optimization to determine the step. Previously default but did not improve convergence in many cases",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.BFGS.USE_RAT_FUN_OPT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.BFGS"
-      ]
-    }, {
-      "description": "Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.CG.FLETCHER_REEVES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.CG"
-      ]
-    }, {
-      "description": "Use only the gradient, not the energy for line minimizations (e.g. in conjugate gradients).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.CG.LINE_SEARCH.2PNT.LINMIN_GRAD_ONLY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.CG.LINE_SEARCH.2PNT"
-      ]
-    }, {
-      "description": "Max allowed value for the line search step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.CG.LINE_SEARCH.2PNT.MAX_ALLOWED_STEP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.CG.LINE_SEARCH.2PNT"
-      ]
-    }, {
-      "description": "Limit in 1D bracketing during line search in Conjugate Gradients Optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.CG.LINE_SEARCH.GOLD.BRACK_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.CG.LINE_SEARCH.GOLD"
-      ]
-    }, {
-      "description": "Maximum number of iterations in brent algorithm (used for the line search in Conjugated Gradients Optimization)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.CG.LINE_SEARCH.GOLD.BRENT_MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.CG.LINE_SEARCH.GOLD"
-      ]
-    }, {
-      "description": "Tolerance requested during Brent line search in Conjugate Gradients Optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.CG.LINE_SEARCH.GOLD.BRENT_TOL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.CG.LINE_SEARCH.GOLD"
-      ]
-    }, {
-      "description": "Initial step size used, e.g. for bracketing or minimizers. Might need to be reduced for systems with close contacts",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.CG.LINE_SEARCH.GOLD.INITIAL_STEP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.CG.LINE_SEARCH.GOLD"
-      ]
-    }, {
-      "description": "1D line search algorithm to be used with the CG optimizer, in increasing order of robustness and cost.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.CG.LINE_SEARCH.TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.CG.LINE_SEARCH"
-      ]
-    }, {
-      "description": "Maximum number of steepest descent steps before starting the conjugate gradients optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.CG.MAX_STEEP_STEPS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.CG"
-      ]
-    }, {
-      "description": "Cosine of the angle between two consecutive searching directions. If the angle during a CG optimization is less than the one corresponding to  to the RESTART_LIMIT the CG is reset and one step of steepest descent is  performed.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.CG.RESTART_LIMIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.CG"
-      ]
-    }, {
-      "description": "Maximum number of force evaluations per iteration(used for the line search)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.LBFGS.MAX_F_PER_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.LBFGS"
-      ]
-    }, {
-      "description": "Maximum rank (and consequently size) of the approximate Hessian matrix used by the LBFGS optimizer. Larger values (e.g. 30) will accelerate the convergence behaviour at the cost of a larger memory consumption.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.LBFGS.MAX_H_RANK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.LBFGS"
-      ]
-    }, {
-      "description": "Convergence criterium (overrides the general ones):Requested norm threshold of the gradient multiplied by the approximate Hessian.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.LBFGS.WANTED_PROJ_GRADIENT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.LBFGS"
-      ]
-    }, {
-      "description": "Convergence criterium (overrides the general ones):Requested relative error on the objective functionof the optimizer (the energy)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.LBFGS.WANTED_REL_F_ERROR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.LBFGS"
-      ]
-    }, {
-      "description": "Convergence criterium for the maximum geometry change between the current and the last optimizer iteration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.MAX_DR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT"
-      ]
-    }, {
-      "description": "Convergence criterium for the maximum force component of the current configuration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.MAX_FORCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT"
-      ]
-    }, {
-      "description": "Specifies the maximum number of geometry optimization steps. One step might imply several force evaluations for the CG and LBFGS optimizers.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT"
-      ]
-    }, {
-      "description": "Specify which method to use to perform a geometry optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.OPTIMIZER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT"
-      ]
-    }, {
-      "description": "Convergence criterium for the root mean square (RMS) geometry change between the current and the last optimizer iteration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.RMS_DR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT"
-      ]
-    }, {
-      "description": "Convergence criterium for the root mean square (RMS) force of the current configuration.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.RMS_FORCE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT"
-      ]
-    }, {
-      "description": "The starting step value for the SHELL_OPT module.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.SHELL_OPT.STEP_START_VAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT"
-      ]
-    }, {
-      "description": "file name for printing every single calculated configuration (e.g. for fitting).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.ALL_CONF_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "file name for GrapgViz dot file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.DOT_TREE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "input file name for the exact potential energy calculation.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.ENERGY_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "set the estimation of the acceptance probability using run time information of the energy",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.ESIMATE_ACC_PROB",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "amount of groups (cores) for analysing the configurations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.GROUP_ANLYSIS_NR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "amount of of CPUs per group for configurational change",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.GROUP_CC_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "amount of groups for exact energy calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.GROUP_ENERGY_NR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "amount of CPUs per group for energy calculation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.GROUP_ENERGY_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "the number the amount of calculated configurations between to output printings.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.INFO_OUT_STEP_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "Moves the center of mass of defined molecules (in volume moves)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.MOVE_CENTER_OF_MASS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "Defines the atomic kinds involved in the move. Up to now only used for the atom swap.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.MOVE_TYPE.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.MOVE_TYPE"
-      ]
-    }, {
-      "description": "Defines the initial probability of accepting the move.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.MOVE_TYPE.INIT_ACC_PROB",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.MOVE_TYPE"
-      ]
-    }, {
-      "description": "Defines the probability of the move (considering the ration between the selected moves)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.MOVE_TYPE.PROB",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.MOVE_TYPE"
-      ]
-    }, {
-      "description": "The name of the move type described in this section.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.MOVE_TYPE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.MOVE_TYPE"
-      ]
-    }, {
-      "description": "Defines the size of the move:ATOM_TRANS [A], MOL_TRANS [A], MOL_ROT [degree], PROT_REORDER [], VOL_MOVE [A], ATOM_SWAP",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.MOVE_TYPE.SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.MOVE_TYPE"
-      ]
-    }, {
-      "description": "Defines the initial probability of accepting the move.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.NMC_MOVES.INIT_ACC_PROB",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.NMC_MOVES"
-      ]
-    }, {
-      "description": "Defines the atomic kinds involved in the move. Up to now only used for the atom swap.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.NMC_MOVES.MOVE_TYPE.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.NMC_MOVES.MOVE_TYPE"
-      ]
-    }, {
-      "description": "Defines the initial probability of accepting the move.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.NMC_MOVES.MOVE_TYPE.INIT_ACC_PROB",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.NMC_MOVES.MOVE_TYPE"
-      ]
-    }, {
-      "description": "Defines the probability of the move (considering the ration between the selected moves)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.NMC_MOVES.MOVE_TYPE.PROB",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.NMC_MOVES.MOVE_TYPE"
-      ]
-    }, {
-      "description": "The name of the move type described in this section.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.NMC_MOVES.MOVE_TYPE.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.NMC_MOVES.MOVE_TYPE"
-      ]
-    }, {
-      "description": "Defines the size of the move:ATOM_TRANS [A], MOL_TRANS [A], MOL_ROT [degree], PROT_REORDER [], VOL_MOVE [A], ATOM_SWAP",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.NMC_MOVES.MOVE_TYPE.SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.NMC_MOVES.MOVE_TYPE"
-      ]
-    }, {
-      "description": "input file name for the approximate potential for Nested Monte Carlo.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.NMC_MOVES.NMC_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.NMC_MOVES"
-      ]
-    }, {
-      "description": "the number of Nested Mont Carlo moves with in one MC move should be huge enough to reach euilibrium state",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.NMC_MOVES.NR_NMC_STEPS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.NMC_MOVES"
-      ]
-    }, {
-      "description": "Defines the probability of the NMC move (considering the ration between the selected other moves)the probabilities of the move types in the NMC section defines only the weight within the NMC steps",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.NMC_MOVES.PROB",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.NMC_MOVES"
-      ]
-    }, {
-      "description": "the number of different temperature for parallel tempering",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.NR_TEMPERATURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "the minimum Markov Chain elements, to be sampled",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.NUM_MC_ELEM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "the number of elements (atoms or molecules) moves in cell or sub box.if 0 all elements are moved once in a MC move",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.NUM_MV_ELEM_IN_CELL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "enables NPT calculation with specified constant pressure [bar]",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.PRESSURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "printing the cell vectors of the Markov Chain elements",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.PRINT_CELL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "printing coordinates of the Markov Chain elements",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.PRINT_COORDS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "enables the calculation and printing the exact cell dipoles (only for QS methods)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.PRINT_DIPOLE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "printing the different calculated energies (approximated, scf and exact)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.PRINT_ENERGIES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "printing forces of the Markov Chain elements",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.PRINT_FORCES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "printing only accepted elements of the Markov Chain.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.PRINT_ONLY_ACC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "printing different values for regtest comparison",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.PRINT_TEST_OUTPUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "if existing use the last restart file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.RESTART_IN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "Defines the frequency to write restart files. If no frequency is specified (lone keyword) the restart file is written at the end (only). If the value is 0, no restart file is written at all. The frequency specifies is related to the calculated Markov chain elements",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.RESTART_OUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "enables the storing of the whole Markov Chain",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.RESULT_LIST_IN_MEMORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "the initialisation number for the random number generator",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.RND_DETERMINISTIC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "enables or disables the speculative canceling. If we have further knowledge of acceptance probabilities using parent acceptance or the estimated energy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.SPECULATIVE_CANCELING",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "specifies the size ot the sub box. Standard moves only within subbox of random position, to compensate the potential difference of the approximate potential.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.SUB_BOX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "Select specialized types. Selectable:IDEAL_GAS (constant configuration energy E=0.0),",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TASK_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "one temperatue OR for parallel tempering: Tmin Tmax or each temperature T1 T2 T3 ... If every single temperature is specified, do NOT use keyword NR_TEMPERATURE",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TEMPERATURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "Defines the atomic kind of the charge.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS.CHARGE.ATOM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS.CHARGE"
-      ]
-    }, {
-      "description": "Defines the charge of the MM atom in electron charge unit.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS.CHARGE.CHARGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS.CHARGE"
-      ]
-    }, {
-      "description": "calculates the classical dipole Moment. Following flag specifies if they should be written. Class. Dip. Mom. are also used to unfold the exact dipole moment.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS.CLASSICAL_DIPOLE_MOMENTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS"
-      ]
-    }, {
-      "description": "Mass density in the simulation cell, or if specified in sub cubes",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS.DENSITY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS"
-      ]
-    }, {
-      "description": "Calculates the deviation of the position from the last configuration",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS.DEVIATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS"
-      ]
-    }, {
-      "description": "Enables analysis of dipole moments, espacially dielectric constant. An additional type can be specified, e.g. analyzing ice structures.using SYM_XYZ also dipoles (-x,y,z) .. .. (-x,-y,z).... (-x,-y-z) are regarded, only use it if this configurations have all the same energy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS.DIPOLE_ANALYSIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS"
-      ]
-    }, {
-      "description": "Radial Distribution Function for each pair of atomsusing the amount of specified bins within MAX(cell_lenght)/2",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS.G_R",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS"
-      ]
-    }, {
-      "description": "specifies a prefix for all analysis files.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS.PREFIX_ANA_FILES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS"
-      ]
-    }, {
-      "description": "Enables/disables the reading and writing of  analysis restart files",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS.RESTART",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS"
-      ]
-    }, {
-      "description": "file name for analysing the cell file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS_FILES.CELL_FILE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS_FILES"
-      ]
-    }, {
-      "description": "Defines the atomic kind of the charge.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS_FILES.CHARGE.ATOM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS_FILES.CHARGE"
-      ]
-    }, {
-      "description": "Defines the charge of the MM atom in electron charge unit.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS_FILES.CHARGE.CHARGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS_FILES.CHARGE"
-      ]
-    }, {
-      "description": "calculates the classical dipole Moment. Following flag specifies if they should be written. Class. Dip. Mom. are also used to unfold the exact dipole moment.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS_FILES.CLASSICAL_DIPOLE_MOMENTS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS_FILES"
-      ]
-    }, {
-      "description": "Mass density in the simulation cell, or if specified in sub cubes",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS_FILES.DENSITY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS_FILES"
-      ]
-    }, {
-      "description": "Calculates the deviation of the position from the last configuration",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS_FILES.DEVIATION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS_FILES"
-      ]
-    }, {
-      "description": "Enables analysis of dipole moments, espacially dielectric constant. An additional type can be specified, e.g. analyzing ice structures.using SYM_XYZ also dipoles (-x,y,z) .. .. (-x,-y,z).... (-x,-y-z) are regarded, only use it if this configurations have all the same energy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS_FILES.DIPOLE_ANALYSIS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS_FILES"
-      ]
-    }, {
-      "description": "file name for analysing the dipole file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS_FILES.DIPOLE_FILE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS_FILES"
-      ]
-    }, {
-      "description": "Analysing multiple directories, created by standard parallel MC (e.g. using TMC farming",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS_FILES.DIRECTORIES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS_FILES"
-      ]
-    }, {
-      "description": "end analysis at element with number #",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS_FILES.END_ELEM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS_FILES"
-      ]
-    }, {
-      "description": "input file name for force env, to get initial configuration with dimensions and cell",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS_FILES.FORCE_ENV_FILE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS_FILES"
-      ]
-    }, {
-      "description": "Radial Distribution Function for each pair of atomsusing the amount of specified bins within MAX(cell_lenght)/2",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS_FILES.G_R",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS_FILES"
-      ]
-    }, {
-      "description": "the number of different temperature for parallel tempering",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS_FILES.NR_TEMPERATURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS_FILES"
-      ]
-    }, {
-      "description": "file name for analysing the position file",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS_FILES.POSITION_FILE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS_FILES"
-      ]
-    }, {
-      "description": "specifies a prefix for all analysis files.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS_FILES.PREFIX_ANA_FILES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS_FILES"
-      ]
-    }, {
-      "description": "Enables/disables the reading and writing of  analysis restart files",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS_FILES.RESTART",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS_FILES"
-      ]
-    }, {
-      "description": "start analysis at element with number #",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS_FILES.START_ELEM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS_FILES"
-      ]
-    }, {
-      "description": "one temperatue OR for parallel tempering: Tmin Tmax or each temperature T1 T2 T3 ... If every single temperature is specified, do NOT use keyword NR_TEMPERATURE",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.TMC_ANALYSIS_FILES.TEMPERATURE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS_FILES"
-      ]
-    }, {
-      "description": "enables or disables the usage of SCF energy information for  estimating the acceptance probability.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.USE_SCF_ENERGY_INFO",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "volume move is equal in each direction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MOTION.TMC.VOLUME_ISOTROPIC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "Specify the orders of the different force_eval. When using a MIXED force_eval this does not need to be specified in this list, because it that takes into account only the real energy contributions",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MULTIPLE_FORCE_EVALS.FORCE_EVAL_ORDER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MULTIPLE_FORCE_EVALS"
-      ]
-    }, {
-      "description": "Specify if force_eval have different subsys. In case they share the same subsys, it needs to be specified only in the MIXED force_eval (if using MIXED) or in the force_eval corresponding to first force_eval of the previous order (when not using MIXED).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_MULTIPLE_FORCE_EVALS.MULTIPLE_SUBSYS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_MULTIPLE_FORCE_EVALS"
-      ]
-    }, {
-      "description": "If multiple atomic kinds are fitted at the same time, this keyword allows to specify which basis sets should be used together in optimization (underived set ID=0). If skipped all combinations are used. The order is taken as the kinds and sets are specified in the input",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.BASIS_COMBINATIONS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS"
-      ]
-    }, {
-      "description": "Name of the basis set file containing the optimized basis",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.BASIS_OUTPUT_FILE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS"
-      ]
-    }, {
-      "description": "Name of the basis set file, containing the structure of the new basis set",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.BASIS_TEMPLATE_FILE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS"
-      ]
-    }, {
-      "description": "Name of the basis set file which is created to be read as initial guess",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.BASIS_WORK_FILE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS"
-      ]
-    }, {
-      "description": "This keyword allows to give different weight factors to the condition number of different basis combinations (LOG(cond) is used). The first entry corresponds to the original basis sets. Every further value is assigned to the combinations in the order given for BASIS_COMBINATIONS.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.CONDITION_WEIGHT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS"
-      ]
-    }, {
-      "description": "The name of the basis set for the kind. Has to be specified in BASIS_TEMPLATE_FILE.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.FIT_KIND.BASIS_SET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS.FIT_KIND"
-      ]
-    }, {
-      "description": "Defines the boundaries to which the optimization is restricted. First value is the lower bound, second value is the upper bound.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.FIT_KIND.CONSTRAIN_EXPONENTS.BOUNDARIES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS.FIT_KIND.CONSTRAIN_EXPONENTS"
-      ]
-    }, {
-      "description": "Defines the maximum fractionr by which the exponent is allowed to vary. e.g. 0.5 allows the exp to vary by 0.5*exp in both directions.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.FIT_KIND.CONSTRAIN_EXPONENTS.MAX_VAR_FRACTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS.FIT_KIND.CONSTRAIN_EXPONENTS"
-      ]
-    }, {
-      "description": "Defines the exponent to be constraint. The two integers indicate the set number and i'th exponent. The value -1 can be used to mark all sets/expoenents in a set.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.FIT_KIND.CONSTRAIN_EXPONENTS.USE_EXP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS.FIT_KIND.CONSTRAIN_EXPONENTS"
-      ]
-    }, {
-      "description": "Specifies the reference basis ID which is used as template to create the new set. The original basis has ID 0. All follwing sets are counted in order as specified in the Input. The decriptors always assume the structure of the input basis set.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.FIT_KIND.DERIVED_BASIS_SETS.REFERENCE_SET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS.FIT_KIND.DERIVED_BASIS_SETS"
-      ]
-    }, {
-      "description": "Can be used to remove a contraction from the reference basis set. The contraction is speciefied by set number, angular momentum and number of contraction. The decriptors always assume the structure of the input basis set.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.FIT_KIND.DERIVED_BASIS_SETS.REMOVE_CONTRACTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS.FIT_KIND.DERIVED_BASIS_SETS"
-      ]
-    }, {
-      "description": "Can be used to remove a set from the reference basis set.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.FIT_KIND.DERIVED_BASIS_SETS.REMOVE_SET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS.FIT_KIND.DERIVED_BASIS_SETS"
-      ]
-    }, {
-      "description": "Specifies the initial degrees of freedom in the basis optimization.This can be used to make further specifications easier",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.FIT_KIND.INITIAL_DEGREES_OF_FREEDOM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS.FIT_KIND"
-      ]
-    }, {
-      "description": "The name of the kind described in this section.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.FIT_KIND.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS.FIT_KIND"
-      ]
-    }, {
-      "description": "Allows to switch the state of a given coefficient from current state (varibale/fixed)) to the opposite state. The three integers indicate the set number, the angular momentum i'th contraction and i'th coefficient",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.FIT_KIND.SWITCH_COEFF_STATE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS.FIT_KIND"
-      ]
-    }, {
-      "description": "Allows to switch the state of a given contraction from current state (varibale/fixed)) to the opposite state. The three integers indicate the set number, the angular momentum and i'th contraction",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.FIT_KIND.SWITCH_CONTRACTION_STATE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS.FIT_KIND"
-      ]
-    }, {
-      "description": "Allows to switch the state of a given exponent from current state (varibale/fixed)) to the opposite state. The two integers indicate the set number and i'th exponent",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.FIT_KIND.SWITCH_EXP_STATE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS.FIT_KIND"
-      ]
-    }, {
-      "description": "Allows to switch the states of in a set from current state (varibale/fixed)) to the opposite state. The two integers indicate the affected part (0=ALL,1=EXPS,2=COEFF) and i'th set",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.FIT_KIND.SWITCH_SET_STATE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS.FIT_KIND"
-      ]
-    }, {
-      "description": "Allows the specification of the group mpi group sizes in parallel runs. If less Groups than tasks are speciefied, consecutive calculations  Will be assigned to one group (derived basis sets and then training sets) If keyword is skipped, equal group sizes will be generated trying to fit all calculations.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.GROUP_PARTITION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS"
-      ]
-    }, {
-      "description": "Final accuracy requested in optimization (RHOEND)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.OPTIMIZATION.ACCURACY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS.OPTIMIZATION"
-      ]
-    }, {
-      "description": "Maximum number of function evaluations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.OPTIMIZATION.MAX_FUN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS.OPTIMIZATION"
-      ]
-    }, {
-      "description": "Initial step size for search algorithm (RHOBEG)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.OPTIMIZATION.STEP_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS.OPTIMIZATION"
-      ]
-    }, {
-      "description": "This keyword allows to give different weight factors to the residuum of the different basis combinations. The first entry corresponds to the original basis sets. Every further value is assigned to the combinations in the order given for BASIS_COMBINATIONS.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.RESIDUUM_WEIGHT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS"
-      ]
-    }, {
-      "description": "the directory in which the files are placed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.TRAINING_FILES.DIRECTORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS.TRAINING_FILES"
-      ]
-    }, {
-      "description": "the filename of the input file used to run the original calcuation",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.TRAINING_FILES.INPUT_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS.TRAINING_FILES"
-      ]
-    }, {
-      "description": "Determines whether condition number should be part of optimization or not",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.USE_CONDITION_NUMBER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS"
-      ]
-    }, {
-      "description": "Frequency at which the intermediate results should be written",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_BASIS.WRITE_FREQUENCY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS"
-      ]
-    }, {
-      "description": "Final accuracy requested in optimization (RHOEND)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.ACCURACY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.COMPARE_ENERGIES.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING.COMPARE_ENERGIES"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.COMPARE_ENERGIES.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING.COMPARE_ENERGIES"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.COMPARE_ENERGIES.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING.COMPARE_ENERGIES"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.COMPARE_ENERGIES.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING.COMPARE_ENERGIES"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.COMPARE_ENERGIES.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING.COMPARE_ENERGIES"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.COMPARE_FORCES.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING.COMPARE_FORCES"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.COMPARE_FORCES.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING.COMPARE_FORCES"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.COMPARE_FORCES.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING.COMPARE_FORCES"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.COMPARE_FORCES.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING.COMPARE_FORCES"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.COMPARE_FORCES.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING.COMPARE_FORCES"
-      ]
-    }, {
-      "description": "Relative weight of the energy RMSD vs the force RMSD",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.ENERGY_WEIGHT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING"
-      ]
-    }, {
-      "description": "Use at most FRAME_COUNT frames from the reference trajectory, adjusting the stride to have them as fas apart as possible (all=-1).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.FRAME_COUNT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING"
-      ]
-    }, {
-      "description": "starting frame to be used from the reference trajectory",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.FRAME_START",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING"
-      ]
-    }, {
-      "description": "final frame to be used from the reference trajectory (all=-1)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.FRAME_STOP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING"
-      ]
-    }, {
-      "description": "stride when using the reference trajectory",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.FRAME_STRIDE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING"
-      ]
-    }, {
-      "description": "Gives the preferred size of a working group, groups will always be equal or larger than this size.Usually this should take the number of cores per socket into account for good performance.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.GROUP_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING"
-      ]
-    }, {
-      "description": "the filename of the input file which contains the parameters to be optimized",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.OPTIMIZE_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING"
-      ]
-    }, {
-      "description": "the filename of the reference cell",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.REF_CELL_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING"
-      ]
-    }, {
-      "description": "the filename of the reference forces, should also contain the energy",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.REF_FORCE_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING"
-      ]
-    }, {
-      "description": "the filename of the reference coordinates.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.REF_TRAJ_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING"
-      ]
-    }, {
-      "description": "Shift averages of the energies before computing energy RMSD.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.SHIFT_AVERAGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING"
-      ]
-    }, {
-      "description": "Shift of the fit energies applied before computing energy RMSD.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.SHIFT_MM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING"
-      ]
-    }, {
-      "description": "Shift of the reference energies applied before computing energy RMSD.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.FORCE_MATCHING.SHIFT_QM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.HISTORY.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.HISTORY"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.HISTORY.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.HISTORY"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.HISTORY.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.HISTORY"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.HISTORY.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.HISTORY"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.HISTORY.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.HISTORY"
-      ]
-    }, {
-      "description": "Used for restarting, starting value of the iteration",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.ITER_START_VAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT"
-      ]
-    }, {
-      "description": "Maximum number of function evaluations",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.MAX_FUN",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT"
-      ]
-    }, {
-      "description": "What kind of input optimization to perform.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT"
-      ]
-    }, {
-      "description": "Percentage randomization of the free variables applied initially",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.RANDOMIZE_VARIABLES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.RESTART.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.RESTART"
-      ]
-    }, {
-      "description": "Specifies the maximum index of backup copies.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.RESTART.BACKUP_COPIES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.RESTART"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.RESTART.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.RESTART"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.RESTART.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.RESTART"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.RESTART.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.RESTART"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.RESTART.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.RESTART"
-      ]
-    }, {
-      "description": "Initial step size for search algorithm (RHOBEG)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.STEP_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT"
-      ]
-    }, {
-      "description": "Is this variable fixed or should it be optimized.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.VARIABLE.FIXED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.VARIABLE"
-      ]
-    }, {
-      "description": "The label used in the input file, i.e. ${LABEL} will be replaced by the VALUE specified.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.VARIABLE.LABEL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.VARIABLE"
-      ]
-    }, {
-      "description": "Initial value of the variable",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_OPTIMIZE_INPUT.VARIABLE.VALUE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.VARIABLE"
-      ]
-    }, {
-      "description": "Which behaviour should control the swarm.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.BEHAVIOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM"
-      ]
-    }, {
-      "description": "Number of MD steps with potential energy decreases required for a bump.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.BUMP_STEPS_DOWNWARDS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT"
-      ]
-    }, {
-      "description": "Number of MD steps with potential energy increases required for a bump.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.BUMP_STEPS_UPWARDS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT"
-      ]
-    }, {
-      "description": "Target Energy, the optimization will quit once a lower potential energy is reached.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.E_TARGET",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT"
-      ]
-    }, {
-      "description": "Threshold for atom distance used for detecting fragmentation of clusters.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.FRAGMENTATION_THRESHOLD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT"
-      ]
-    }, {
-      "description": "If the difference of two energies is below this threshold they are considert equal.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.HISTORY.ENERGY_PRECISION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.HISTORY"
-      ]
-    }, {
-      "description": "If the euclidean distance of two fingerprints is below this threshold, they are considert equal.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.HISTORY.FINGERPRINT_PRECISION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.HISTORY"
-      ]
-    }, {
-      "description": "Number of bumps in potential energy after which MD runs ends.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MD_BUMPS_MAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT"
-      ]
-    }, {
-      "description": "Methods to use for optimization.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT"
-      ]
-    }, {
-      "description": "Number of escapes averaged for scoring of minima.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING.ESCAPE_HISTORY_LENGTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING.MINIMA_TRAJECTORY.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING.MINIMA_TRAJECTORY"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING.MINIMA_TRAJECTORY.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING.MINIMA_TRAJECTORY"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING.MINIMA_TRAJECTORY.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING.MINIMA_TRAJECTORY"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING.MINIMA_TRAJECTORY.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING.MINIMA_TRAJECTORY"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING.MINIMA_TRAJECTORY.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING.MINIMA_TRAJECTORY"
-      ]
-    }, {
-      "description": "Specify the unit of measurement for the quantity in output. All available CP2K units can be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING.MINIMA_TRAJECTORY.UNIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING.MINIMA_TRAJECTORY"
-      ]
-    }, {
-      "description": "Initial width of temperature distribution.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING.TEMPDIST_INIT_WIDTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING"
-      ]
-    }, {
-      "description": "Height of gaussian used to update temperature distribution.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING.TEMPDIST_UPDATE_HEIGHT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING"
-      ]
-    }, {
-      "description": "Width of gaussian used to update temperature distribution.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING.TEMPDIST_UPDATE_WIDTH",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING"
-      ]
-    }, {
-      "description": "Initial temperature in Kelvin",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING.TEMPERATURE_INIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING"
-      ]
-    }, {
-      "description": "Base used to calculate temperature steps base**n",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING.TEMPSTEP_BASE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING"
-      ]
-    }, {
-      "description": "Maximum number of temperature steps.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING.TEMPSTEP_MAX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING"
-      ]
-    }, {
-      "description": "Maximum number of active workers per Minima.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING.WORKER_PER_MINIMA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING"
-      ]
-    }, {
-      "description": "Factor used to decrease acceptance energy, when minima was accepted, should be smaller than 1.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MINIMA_HOPPING.ALPHA_1",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_HOPPING"
-      ]
-    }, {
-      "description": "Factor used to increase acceptance energy, when minima was rejected, should be larger than 1.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MINIMA_HOPPING.ALPHA_2",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_HOPPING"
-      ]
-    }, {
-      "description": "Factor used to increase temperature when escape failed, should be larger than 1.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MINIMA_HOPPING.BETA_1",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_HOPPING"
-      ]
-    }, {
-      "description": "Factor used to increase temperature when escape found known minima, should be larger than 1.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MINIMA_HOPPING.BETA_2",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_HOPPING"
-      ]
-    }, {
-      "description": "Factor used to decrease temperature when escape succeeded, should be smaller than 1.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MINIMA_HOPPING.BETA_3",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_HOPPING"
-      ]
-    }, {
-      "description": "Initial value of acceptance energy",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MINIMA_HOPPING.E_ACCEPT_INIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_HOPPING"
-      ]
-    }, {
-      "description": "If set all worker will use a single share history of visited minima.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MINIMA_HOPPING.SHARE_HISTORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_HOPPING"
-      ]
-    }, {
-      "description": "Initially temperature in Kelvin",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.MINIMA_HOPPING.TEMPERATURE_INIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_HOPPING"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.PROGRESS_TRAJECTORY.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.PROGRESS_TRAJECTORY"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.PROGRESS_TRAJECTORY.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.PROGRESS_TRAJECTORY"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.PROGRESS_TRAJECTORY.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.PROGRESS_TRAJECTORY"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.PROGRESS_TRAJECTORY.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.PROGRESS_TRAJECTORY"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.PROGRESS_TRAJECTORY.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.PROGRESS_TRAJECTORY"
-      ]
-    }, {
-      "description": "Specify the unit of measurement for the quantity in output. All available CP2K units can be used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.GLOBAL_OPT.PROGRESS_TRAJECTORY.UNIT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.PROGRESS_TRAJECTORY"
-      ]
-    }, {
-      "description": "The maximum number iterations the master should perform",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.MAX_ITER",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM"
-      ]
-    }, {
-      "description": "Number of workers used for swarm.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.NUMBER_OF_WORKERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM"
-      ]
-    }, {
-      "description": "Filename of communication log of previous run. Use this to restart a swarm.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_SWARM.REPLAY_COMMUNICATION_LOG",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_SWARM"
-      ]
-    }, {
-      "description": "Tests the Clebsch-Gordon Coefficients. Tests are repeated the given number of times.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CLEBSCH_GORDON",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST"
-      ]
-    }, {
-      "description": "Tests the performance to copy two vectors.The results of these tests allow to determine the size of the cache of the CPU. This can be used to optimize the performance of theFFTSG library. Tests are repeated the given number of times.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.COPY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST"
-      ]
-    }, {
-      "description": "Multiplication factor",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.ALPHA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "perform a checksum after each multiplication",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.ALWAYS_CHECKSUM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "Sparsity of A matrix",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.ASPARSITY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "Matrix A type",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.ATYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "Product premultiplication factor",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.BETA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "Block sizes of inner dimension",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.BS_K",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "Row block sizes of C",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.BS_M",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "Column block sizes of C",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.BS_N",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "Sparsity of B matrix",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.BSPARSITY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "Matrix B type",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.BTYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "Sparsity of C matrix",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.CSPARSITY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "Matrix C type",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.CTYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "Data type of the matrices",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.DATA_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "Threshold for on-the-fly and final filtering.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.FILTER_EPS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "Keep product sparse",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.KEEPSPARSE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "Inner dimension M",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.K",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "Dimension 1 of C",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.M",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "Number of operations being timed (useful for small matrices).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.N_LOOP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "Number of processors to test",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.NPROC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "Dimension 2 of C",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.N",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "Which part of DBCSR is tested",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.TEST_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "Transpose matrix A",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.TRANSA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "Transpose matrix B",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_DBCSR.TRANSB",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_DBCSR"
-      ]
-    }, {
-      "description": "Forces the blocksize, even if this implies that a few processes might have no data",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_FM_GEMM.FORCE_BLOCKSIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_FM_GEMM"
-      ]
-    }, {
-      "description": "Explicitly set the blacs 2D processor layout. If the product differs from the number of MPI ranks, it is ignored and a default nearly square layout is used.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_FM_GEMM.GRID_2D",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_FM_GEMM"
-      ]
-    }, {
-      "description": "Dimension 1 of C",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_FM_GEMM.K",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_FM_GEMM"
-      ]
-    }, {
-      "description": "Inner dimension M",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_FM_GEMM.M",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_FM_GEMM"
-      ]
-    }, {
-      "description": "Number of cp_fm_gemm operations being timed (useful for small matrices).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_FM_GEMM.N_LOOP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_FM_GEMM"
-      ]
-    }, {
-      "description": "block_size for cols",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_FM_GEMM.NCOL_BLOCK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_FM_GEMM"
-      ]
-    }, {
-      "description": "block_size for rows",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_FM_GEMM.NROW_BLOCK",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_FM_GEMM"
-      ]
-    }, {
-      "description": "Dimension 2 of C",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_FM_GEMM.N",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_FM_GEMM"
-      ]
-    }, {
-      "description": "Use a row major blacs grid",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_FM_GEMM.ROW_MAJOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_FM_GEMM"
-      ]
-    }, {
-      "description": "Transpose matrix A",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_FM_GEMM.TRANSA",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_FM_GEMM"
-      ]
-    }, {
-      "description": "Transpose matrix B",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.CP_FM_GEMM.TRANSB",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.CP_FM_GEMM"
-      ]
-    }, {
-      "description": "Tests the performance of different kinds of matrix matrix multiply kernels for the BLAS INTRINSIC DGEMM. Matrices up to 2**N+1 will be tested.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.DGEMM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST"
-      ]
-    }, {
-      "description": "Diagonalization strategy",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.EIGENSOLVER.DIAG_METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.EIGENSOLVER"
-      ]
-    }, {
-      "description": "number of eigenvalues to be computed (all=<0)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.EIGENSOLVER.EIGENVALUES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.EIGENSOLVER"
-      ]
-    }, {
-      "description": "Initialization approach",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.EIGENSOLVER.INIT_METHOD",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.EIGENSOLVER"
-      ]
-    }, {
-      "description": "Number of operations being timed (useful for small matrices).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.EIGENSOLVER.N_LOOP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.EIGENSOLVER"
-      ]
-    }, {
-      "description": "Dimension of the square matrix",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.EIGENSOLVER.N",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.EIGENSOLVER"
-      ]
-    }, {
-      "description": "Tests the performance and correctness of ERI libraries",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.ERI",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST"
-      ]
-    }, {
-      "description": "Tests the performance of all available FFT libraries for 3D FFTs Tests are repeated the given number of times.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.FFT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.GRID_INFORMATION.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.GRID_INFORMATION"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.GRID_INFORMATION.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.GRID_INFORMATION"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.GRID_INFORMATION.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.GRID_INFORMATION"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.GRID_INFORMATION.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.GRID_INFORMATION"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.GRID_INFORMATION.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.GRID_INFORMATION"
-      ]
-    }, {
-      "description": "Tests the performance of different kinds of matrix matrix multiply kernels for the F95 INTRINSIC matmul. Matrices up to 2**N+1 will be tested.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.MATMUL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST"
-      ]
-    }, {
-      "description": "Set the maximum amount of memory allocated for a given test (in bytes)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.MEMORY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST"
-      ]
-    }, {
-      "description": "Tests mpi, quickly adapted benchmark code,will ONLY work on an even number of CPUs. comm is the relevant, initialized communicator. This test will produce messages of the size 8*10**requested_size, where requested_size is the value given to this keyword",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.MPI",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST"
-      ]
-    }, {
-      "description": "If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.PROGRAM_RUN_INFO.ADD_LAST",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.PROGRAM_RUN_INFO.COMMON_ITERATION_LEVELS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": " controls part of the filename for output.  use __STD_OUT__ (exactly as written here) for the screen or standard logger.  use filename to obtain projectname-filename.  use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.PROGRAM_RUN_INFO.FILENAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.PROGRAM_RUN_INFO.LOG_PRINT_KEY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Level starting at which this proprety is printed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.PROGRAM_RUN_INFO.SECTION_PARAMETERS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Do the FFT in debug mode in all cases",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.PW_TRANSFER.DEBUG",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.PW_TRANSFER"
-      ]
-    }, {
-      "description": "Specify the number of grid points (not all grid points are allowed)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.PW_TRANSFER.GRID",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.PW_TRANSFER"
-      ]
-    }, {
-      "description": "Number of pw_transfers (backward&forward) being timed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.PW_TRANSFER.N_LOOP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.PW_TRANSFER"
-      ]
-    }, {
-      "description": "Expert use only, leave the default...Can be used to set the distribution in g-space for the pw grids and their FFT.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.PW_TRANSFER.PW_GRID_BLOCKED",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.PW_TRANSFER"
-      ]
-    }, {
-      "description": "loop overal all PW_GRID_LAYOUTs that are compatible with a given number of CPUs",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.PW_TRANSFER.PW_GRID_LAYOUT_ALL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.PW_TRANSFER"
-      ]
-    }, {
-      "description": "Expert use only, leave the default...Can be used to set the distribution for ray-distributed FFT.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.PW_TRANSFER.PW_GRID_LAYOUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.PW_TRANSFER"
-      ]
-    }, {
-      "description": "What kind of PW_GRID should be employed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.PW_TRANSFER.PW_GRID",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.PW_TRANSFER"
-      ]
-    }, {
-      "description": " Tests the parallel random number generator (RNG)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.RANDOM_NUMBER_GENERATOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST"
-      ]
-    }, {
-      "description": "Specify the number of grid points (not all grid points are allowed)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.RS_PW_TRANSFER.GRID",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.RS_PW_TRANSFER"
-      ]
-    }, {
-      "description": "number of grid points of the halo",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.RS_PW_TRANSFER.HALO_SIZE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.RS_PW_TRANSFER"
-      ]
-    }, {
-      "description": "Number of rs_pw_transfers being timed",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.RS_PW_TRANSFER.N_LOOP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.RS_PW_TRANSFER"
-      ]
-    }, {
-      "description": "should the direction be rs2pw (pw2rs otherwise)",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.RS_PW_TRANSFER.RS2PW",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.RS_PW_TRANSFER"
-      ]
-    }, {
-      "description": "Specifies the number of slices in the x, y and z directions.-1 specifies that any number of slices is OK.If a given distribution can not be satisfied, a replicated grid will result.Also see LOCK_DISTRIBUTION.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.RS_PW_TRANSFER.RS_GRID.DISTRIBUTION_LAYOUT",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.RS_PW_TRANSFER.RS_GRID"
-      ]
-    }, {
-      "description": "Parallelization strategy.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.RS_PW_TRANSFER.RS_GRID.DISTRIBUTION_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.RS_PW_TRANSFER.RS_GRID"
-      ]
-    }, {
-      "description": "Can be used to reduce the halo of the distributed grid (experimental features).",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.RS_PW_TRANSFER.RS_GRID.HALO_REDUCTION_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.RS_PW_TRANSFER.RS_GRID"
-      ]
-    }, {
-      "description": "Expert use only, only basic QS deals correctly with a non-default value.If the distribution is locked, a grid will have the same distribution asthe next finer multigrid (provided it is distributed).If unlocked, all grids can be distributed freely.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.RS_PW_TRANSFER.RS_GRID.LOCK_DISTRIBUTION",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.RS_PW_TRANSFER.RS_GRID"
-      ]
-    }, {
-      "description": "If the multigrid-level of a grid is larger than the parameter, it will not be distributed in the automatic scheme.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.RS_PW_TRANSFER.RS_GRID.MAX_DISTRIBUTED_LEVEL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.RS_PW_TRANSFER.RS_GRID"
-      ]
-    }, {
-      "description": "A grid will only be distributed if the memory usage for that grid (including halo) is smaller than a replicated grid by this parameter.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_TEST.RS_PW_TRANSFER.RS_GRID.MEMORY_FACTOR",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_TEST.RS_PW_TRANSFER.RS_GRID"
-      ]
-    }, {
-      "description": "Specify the increment to be used to construct the HESSIAN with finite difference method",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS.DX",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_VIBRATIONAL_ANALYSIS"
-      ]
-    }, {
-      "description": "Avoids to clean rotations from the Hessian matrix.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS.FULLY_PERIODIC",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_VIBRATIONAL_ANALYSIS"
-      ]
-    }, {
-      "description": "Calculation of the IR-Intensities. Calculation of dipols has to be specified explicitly",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS.INTENSITIES",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_VIBRATIONAL_ANALYSIS"
-      ]
-    }, {
-      "description": "Specifies the list of atoms which should be displaced for the Initial guess",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS.MODE_SELECTIVE.ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_VIBRATIONAL_ANALYSIS.MODE_SELECTIVE"
-      ]
-    }, {
-      "description": "Convergence criterium for the davidson algorithm. Specifies the maximal value in the residuum vectors",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS.MODE_SELECTIVE.EPS_MAX_VAL",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_VIBRATIONAL_ANALYSIS.MODE_SELECTIVE"
-      ]
-    }, {
-      "description": "Convergence criterium for the davidson algorithm. Specifies the maximal value of the norm of the residuum vectors",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS.MODE_SELECTIVE.EPS_NORM",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_VIBRATIONAL_ANALYSIS.MODE_SELECTIVE"
-      ]
-    }, {
-      "description": "value close to the expected value of the frequency for to look for. If the block Davidson algorithm is applied, the nrep closest frequencies are tracked.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS.MODE_SELECTIVE.FREQUENCY",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_VIBRATIONAL_ANALYSIS.MODE_SELECTIVE"
-      ]
-    }, {
-      "description": "The type of initial guess for the normal modes",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS.MODE_SELECTIVE.INITIAL_GUESS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_VIBRATIONAL_ANALYSIS.MODE_SELECTIVE"
-      ]
-    }, {
-      "description": "Specifies the list of atoms on which the tracked eigenvector should have the highest value similar to looking for the vibration of a set of atoms",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS.MODE_SELECTIVE.INVOLVED_ATOMS.INVOLVED_ATOMS",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_VIBRATIONAL_ANALYSIS.MODE_SELECTIVE.INVOLVED_ATOMS"
-      ]
-    }, {
-      "description": " Specifies the range of wavenumbers in which the modes related to the ATOMS have to be tracked.  If not specified frequencies >400cm-1 will be used to avoid tracking of translational or rotational modes",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS.MODE_SELECTIVE.INVOLVED_ATOMS.RANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_VIBRATIONAL_ANALYSIS.MODE_SELECTIVE.INVOLVED_ATOMS"
-      ]
-    }, {
-      "description": "Track modes in a given range of frequencies. No warranty that the set of frequencies is complete.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS.MODE_SELECTIVE.RANGE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_VIBRATIONAL_ANALYSIS.MODE_SELECTIVE"
-      ]
-    }, {
-      "description": "Specifies the name of the file used to create the restarted vectors",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS.MODE_SELECTIVE.RESTART_FILE_NAME",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_VIBRATIONAL_ANALYSIS.MODE_SELECTIVE"
-      ]
-    }, {
-      "description": "Specify the number of processors to be used per replica environment (for parallel runs). In case of mode selective calculations more than one replica will start a block Davidson algorithm to track more than only one frequency",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS.NPROC_REP",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_VIBRATIONAL_ANALYSIS"
-      ]
-    }, {
-      "description": "Specify the topology of the mapping of processors into replicas.",
-      "dtypeStr": "C",
-      "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS.PROC_DIST_TYPE",
-      "shape": [],
-      "superNames": [
-        "x_cp2k_section_input_VIBRATIONAL_ANALYSIS"
-      ]
-    }, {
-      "description": "Section used to specify a general basis set for QM calculations.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.AE_BASIS.BASIS",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.AE_BASIS"
-      ]
-    }, {
-      "description": "Section of basis set information for all-electron calculations.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.AE_BASIS",
-      "superNames": [
-        "x_cp2k_section_input_ATOM"
-      ]
-    }, {
-      "description": "Section used to specify exernal VXC Potentials.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.EXTERNAL_VXC",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD"
-      ]
-    }, {
-      "description": "Parameters for self interation corrected hybrid functionals",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.ADIABATIC_RESCALING",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC"
-      ]
-    }, {
-      "description": "Controls the printing basic info about hf method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.HF.HF_INFO",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF"
-      ]
-    }, {
-      "description": "All parameters needed in a HFX RI calculation",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.HF.HFX_RI",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF"
-      ]
-    }, {
-      "description": "Sets up interaction potential if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.HF.INTERACTION_POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF"
-      ]
-    }, {
-      "description": "Parameters influencing the load balancing of the HF",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.HF.LOAD_BALANCE",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF"
-      ]
-    }, {
-      "description": "Sets up memory parameters for the storage of the ERI's if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.HF.MEMORY",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF"
-      ]
-    }, {
-      "description": "Sets up periodic boundary condition parameters if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.HF.PERIODIC",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF"
-      ]
-    }, {
-      "description": "Sets up screening parameters if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.HF.SCREENING",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.HF"
-      ]
-    }, {
-      "description": "Sets up the Hartree-Fock parameters if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.HF",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC"
-      ]
-    }, {
-      "description": "Information on the non local dispersion functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.NON_LOCAL",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL"
-      ]
-    }, {
-      "description": "Controls the printing of some info about DFTD contributions",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Information on the pair potential to calculate dispersion",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL"
-      ]
-    }, {
-      "description": "This section combines all possible additional dispersion corrections to the normal XC functionals. This can be more functionals or simple empirical pair potentials.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.VDW_POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC"
-      ]
-    }, {
-      "description": "Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.CPHF",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Parameters influencing the direct canonical method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.DIRECT_CANONICAL",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Parameters the interaction potential in computing the biel integrals",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.INTERACTION_POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Controls the printing basic info about MP2 method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.MP2_INFO",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Parameters influencing the optimization of the RI MP2 basis. Only exponents of non-contracted auxiliary basis can be optimized. An initial RI auxiliary basis has to be specified.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.OPT_RI_BASIS",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Parameters influencing the RI-SOS-MP2-Laplace method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_LAPLACE",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Parameters influencing the RI MP2 method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_MP2",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Controls the printing basic info about hf method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "All parameters needed in a HFX RI calculation",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.HFX_RI",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Sets up interaction potential if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Parameters influencing the load balancing of the HF",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.LOAD_BALANCE",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Sets up memory parameters for the storage of the ERI's if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.MEMORY",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Sets up periodic boundary condition parameters if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.PERIODIC",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Sets up screening parameters if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF.SCREENING",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Sets up the Hartree-Fock parameters if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA.HF",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA"
-      ]
-    }, {
-      "description": "Parameters influencing the RI RPA method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.RI_RPA",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Parameters for the GPW approach in Wavefunction-based Correlation methods",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION.WFC_GPW",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Sets up the Wavefunction-based Correlation parameters if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.WF_CORRELATION",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC"
-      ]
-    }, {
-      "description": "Uses the Becke 88 longrange exchange functional in an adiabatic fashion",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the Becke 88 longrange exchange functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE88_LR",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the Becke 88 exchange functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE88",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the Becke 97 exchange correlation functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE97",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Becke Roussel exchange hole model. Can be usedas long range correction with a truncated coulomb potential",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BECKE_ROUSSEL",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the BEEFvdW exchange functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.BEEF",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the CS1 functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.CS1",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Combination of three different exchange hole models",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.GV09",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the HCTH class of functionals",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.HCTH",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses one of the KE_GGA functionals (optimized versions of some of these functionals might be available outside this section). These functionals are needed for the computation of the kinetic energy in the Kim-Gordon method.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.KE_GGA",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "To be used for KG runs. Uses kinetic energy functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.KE_LIBXC",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "LDA exchange hole model in truncated coulomb potential",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LDA_HOLE_T_C_LR",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LIBXC",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the LYP correlation functional in an adiabatic fashion",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LYP_ADIABATIC",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the LYP functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.LYP",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the OPTX functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.OPTX",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the P86C functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.P86C",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the PADE functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PADE",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "PBE exchange hole model in trucanted coulomb potential",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PBE_HOLE_T_C_LR",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the PBE functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PBE",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the PerdewWang correlation functional.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PW92",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the PZ functional.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.PZ81",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the TFW functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.TFW",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the TF functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.TF",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the TPSS functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.TPSS",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the VWN functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.VWN",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the XALPHA (SLATER) functional.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.XALPHA",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses one of the XGGA functionals (optimized versions of some of these functionals might be available outside this section).",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.XGGA",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the short range PBE functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL.XWPBE",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "The xc functional to use",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_FUNCTIONAL",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC"
-      ]
-    }, {
-      "description": "The xc parameters used when calculating the xc on the grid",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_GRID",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC"
-      ]
-    }, {
-      "description": "Uses the SAOP potential",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_POTENTIAL.SAOP",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC.XC_POTENTIAL"
-      ]
-    }, {
-      "description": "The xc potential to use (CAREFUL: xc potential here refers to potentials that are not derived from an xc functional, but rather are modelled directly. Therefore there is no consistent xc energy available. To still get an energy expression, see ENERGY below",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC.XC_POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.XC"
-      ]
-    }, {
-      "description": "parameters needed calculate the xc potential",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.XC",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD"
-      ]
-    }, {
-      "description": "Section used to specify the restart option in the ZMPprocedure, and the file that must be read.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.ZMP.RESTART",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD.ZMP"
-      ]
-    }, {
-      "description": "Section used to specify ZMP Potentials.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD.ZMP",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.METHOD"
-      ]
-    }, {
-      "description": "Section of information on method to use.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.METHOD",
-      "superNames": [
-        "x_cp2k_section_input_ATOM"
-      ]
-    }, {
-      "description": "Section of information on optimization thresholds and algorithms.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.OPTIMIZATION",
-      "superNames": [
-        "x_cp2k_section_input_ATOM"
-      ]
-    }, {
-      "description": "Section used to specify Potentials.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.POTENTIAL.GTH_POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.POTENTIAL"
-      ]
-    }, {
-      "description": "Section of information on potential.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_ATOM"
-      ]
-    }, {
-      "description": "Section defines basic parameters for Powell optimization",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.POWELL",
-      "superNames": [
-        "x_cp2k_section_input_ATOM"
-      ]
-    }, {
-      "description": "Section used to specify a general basis set for QM calculations.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.PP_BASIS.BASIS",
-      "superNames": [
-        "x_cp2k_section_input_ATOM.PP_BASIS"
-      ]
-    }, {
-      "description": "Section of basis set information for pseudopotential calculations.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM.PP_BASIS",
-      "superNames": [
-        "x_cp2k_section_input_ATOM"
-      ]
-    }, {
-      "description": "Section handling input for atomic calculations.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_ATOM",
-      "superNames": [
-        "x_cp2k_section_input"
-      ]
-    }, {
-      "description": "Controls the printing of the DEBUG specific output",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_DEBUG.PROGRAM_RUN_INFO",
-      "superNames": [
-        "x_cp2k_section_input_DEBUG"
-      ]
-    }, {
-      "description": "Section to setup parameters for debug runs.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_DEBUG",
-      "superNames": [
-        "x_cp2k_section_input"
-      ]
-    }, {
-      "description": "Section for external restart, specifies an external input file where to take positions,...",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_EXT_RESTART",
-      "superNames": [
-        "x_cp2k_section_input"
-      ]
-    }, {
-      "description": "description of the jobs to be executed",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FARMING.JOB",
-      "superNames": [
-        "x_cp2k_section_input_FARMING"
-      ]
-    }, {
-      "description": "controls the printing of FARMING specific output",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FARMING.PROGRAM_RUN_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FARMING"
-      ]
-    }, {
-      "description": "controls the printing of the restart for FARMING.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FARMING.RESTART",
-      "superNames": [
-        "x_cp2k_section_input_FARMING"
-      ]
-    }, {
-      "description": "Describes a farming job, in which multiple inputs are executed.\nThe RUN_TYPE in the global section has to be set to NONE for FARMING.\nThe different groups are executed in parallel. The jobs inside the same groups in series.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FARMING",
-      "superNames": [
-        "x_cp2k_section_input"
-      ]
-    }, {
-      "description": "Specify additional parameters for the combinatorial configurations.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.BSSE.CONFIGURATION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.BSSE"
-      ]
-    }, {
-      "description": "This section contains the energies of the fragments already computed. It is useful as a summary and specifically for restarting BSSE runs.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.BSSE.FRAGMENT_ENERGIES",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.BSSE"
-      ]
-    }, {
-      "description": "Specify the atom number belonging to this fragment.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.BSSE.FRAGMENT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.BSSE"
-      ]
-    }, {
-      "description": "This section is used to set up the BSSE calculation. It also requires that for each atomic kind X a kind X_ghost is present, with the GHOST keyword specified, in addition to the other required fields.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.BSSE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL"
-      ]
-    }, {
-      "description": "Controls the iterative DIIS-accelerated optimization of block-diagonal ALMOs.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_OPTIMIZER_DIIS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF"
-      ]
-    }, {
-      "description": "Controls the PCG optimization of block-diagonal ALMOs.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF.ALMO_OPTIMIZER_PCG",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF"
-      ]
-    }, {
-      "description": "Controls the PCG optimization of extended ALMOs.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF.XALMO_OPTIMIZER_PCG",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF"
-      ]
-    }, {
-      "description": "Settings for a class of efficient linear scaling methods based on absolutely localized orbitals (ALMOs). ALMO methods are currently restricted to closed-shell molecular systems.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.ALMO_SCF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Parameters needed for the ADMM method.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.AUXILIARY_DENSITY_MATRIX_METHOD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Controls the printing of basic information during the run",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.DENSITY_FITTING.PROGRAM_RUN_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.DENSITY_FITTING"
-      ]
-    }, {
-      "description": "Setup parameters for density fitting (Bloechl charges or density derived  atomic point charges (DDAPC) charges)",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.DENSITY_FITTING",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "parameters for a constant envelop",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.EFIELD.CONSTANT_ENV",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EFIELD"
-      ]
-    }, {
-      "description": "parameters for a gaussian envelop",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.EFIELD.GAUSSIAN_ENV",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EFIELD"
-      ]
-    }, {
-      "description": "Parameters for an trapeziodal envelop",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.EFIELD.RAMP_ENV",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.EFIELD"
-      ]
-    }, {
-      "description": "parameters for finite, time dependent, nonperiodic electric fields",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.EFIELD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Section for the use of the ZMP technique on external densities.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.EXTERNAL_DENSITY",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Section controlling the presence of an electrostatic external potential dependent on the atomic positions (X,Y,Z)",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.EXTERNAL_POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "SCF convergence with external v_xc calculated through previous ZMPcalculation",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.EXTERNAL_VXC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Specifies the parameters for a Kim-Gordon-like partitioning into molecular subunits",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.KG_METHOD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Sets up the kpoints.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.KPOINTS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Use one of the available methods to define the localization  and possibly to optimize it to a minimum or a maximum.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.LOCALIZE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Specify the details of the low spin ROKS method.In particular, one can specify various terms added to the energy of the high spin roks configuration with a energy scaling factor, and a prescription of the spin state.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.LOW_SPIN_ROKS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Controls the printing of the Density of States (DOS).",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.DOS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV"
-      ]
-    }, {
-      "description": "Controls the printing of cube files with the electronic density (states) contributing to the density of states within the specific energy range (MIN_ENERGY ≤ E ≤ MAX_ENERGY). MIN_ENERGY and MAX_ENERGY need to be specified explicitly.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV.PRINT_SPECIFIC_E_DENSITY_CUBE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV"
-      ]
-    }, {
-      "description": "Specifies the parameters needed for the chebyshev expansion based properties.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CHEBYSHEV",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Specifies the parameters of the linear scaling SCF routines",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF.CURVY_STEPS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF"
-      ]
-    }, {
-      "description": "Specifies the parameters of the linear scaling SCF routines",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.LS_SCF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "if convergence information about the linear solver of the spline methods should be printed",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR.CONV_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR"
-      ]
-    }, {
-      "description": "kind of interpolation used between the multigrids",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID.INTERPOLATOR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID"
-      ]
-    }, {
-      "description": "Set options that influence how the realspace grids are being distributed in parallel runs.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID.RS_GRID",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID"
-      ]
-    }, {
-      "description": "multigrid information",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.MGRID",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "parameters for finite periodic electric field computed using the Berry phase approach. IMPORTANT: Can only be used in combination  with OT. Can not be used in combination with RTP or EMD.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.PERIODIC_EFIELD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Enables the use of multipoles in the treatment of the electrostatics.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD.MULTIPOLES",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD"
-      ]
-    }, {
-      "description": "Set options that influence how the realspace grids are being distributed in parallel runs.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD.RS_GRID",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD"
-      ]
-    }, {
-      "description": "Ewald parameters controlling electrostatic only for CLASSICAL MM.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.EWALD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON"
-      ]
-    }, {
-      "description": "Sets up parameters of  Martyna-Tuckerman poisson solver. Note that exact results are only guaranteed if the unit cell is twice as large as charge density (and serious artefacts can result if the cell is much smaller).",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON"
-      ]
-    }, {
-      "description": "Controls the checking of the G-space term Spline Interpolation.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.CHECK_SPLINE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE"
-      ]
-    }, {
-      "description": "if convergence information about the linear solver of the spline methods should be printed",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR"
-      ]
-    }, {
-      "description": "controls the interpolation for the G-space term",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.INTERPOLATOR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE"
-      ]
-    }, {
-      "description": "Controls the printing of basic information during the run",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE.PROGRAM_RUN_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE"
-      ]
-    }, {
-      "description": "This section is used to set up the decoupling of QM periodic images with the use of density derived atomic point charges.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.MULTIPOLE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON"
-      ]
-    }, {
-      "description": "Sets up parameters of  wavelet based poisson solver.This solver allows for non-periodic (PERIODIC NONE) boundary conditions and slab-boundary conditions (but only PERIODIC XZ).It does not require very large unit cells, only that the density goes to zero on the faces of the cell.The use of PREFERRED_FFT_LIBRARY FFTSG is required",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON.WAVELET",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON"
-      ]
-    }, {
-      "description": "Sets up the poisson resolutor.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.POISSON",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Controls the printing basic info about the method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT.PROGRAM_RUN_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT"
-      ]
-    }, {
-      "description": "Use Becke weight population in a restraint/constraint",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.QS.BECKE_RESTRAINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Controls the printing basic info about the method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT.PROGRAM_RUN_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT"
-      ]
-    }, {
-      "description": "Use DDAPC charges in a restraint (check code for details)",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DDAPC_RESTRAINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Information on where to find DFTB parameters",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DFTB.PARAMETER",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DFTB"
-      ]
-    }, {
-      "description": "Parameters needed to set up the DFTB methods",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DFTB",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "can be used used to tune the parallel distribution of the data",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.QS.DISTRIBUTION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "This section specifies the flags for the calculation of the harris functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.QS.HARRIS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Use mulliken charges in a restraint (check code for details)",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.QS.MULLIKEN_RESTRAINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "specifies constraints for the exponents of the lri auxiliary basis sets in the optimization.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.QS.OPTIMIZE_LRI_BASIS.CONSTRAIN_EXPONENTS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.OPTIMIZE_LRI_BASIS"
-      ]
-    }, {
-      "description": "This section specifies the parameters for optimizing the lri auxiliary basis sets for LRIGPW. The Powell optimizer is used.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.QS.OPTIMIZE_LRI_BASIS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Use S2 in a re/constraint (OT only)",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.QS.S2_RESTRAINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Parameters needed to set up the SCPTB methods",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SCPTB",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "Setup parameters for the evaluation of the COULOMB term in SE calculations.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.COULOMB",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE"
-      ]
-    }, {
-      "description": "Setup parameters for the evaluation of the EXCHANGE and  core Hamiltonian terms in SE calculations.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.EXCHANGE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE"
-      ]
-    }, {
-      "description": "Sets up memory parameters for the storage of the integrals",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.GA",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE"
-      ]
-    }, {
-      "description": "Setup parameters for the evaluation of the long-range correction term in SE calculations.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.LR_CORRECTION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE"
-      ]
-    }, {
-      "description": "Sets up memory parameters for the storage of the integrals",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.MEMORY",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for the construction of neighbor lists.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.NEIGHBOR_LISTS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE"
-      ]
-    }, {
-      "description": "Setup parameters for the tapering of the Coulomb/Exchange Screening in KDSO-D integral scheme,",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE.SCREENING",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE"
-      ]
-    }, {
-      "description": "Parameters needed to set up the Semi-empirical methods",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.QS.SE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.QS"
-      ]
-    }, {
-      "description": "parameters needed to set up the Quickstep framework",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.QS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Parameters needed to set up the real time propagation for the electron dynamics",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.REAL_TIME_PROPAGATION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "parameters needed and setup for relativistic calculations",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.RELATIVISTIC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Define the parameters of the dielectric smoothing function proposed by Andreussi et al.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.SCCS.ANDREUSSI",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCCS"
-      ]
-    }, {
-      "description": "Define the parameters of the dielectric smoothing function proposed by Fattebert and Gygi",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.SCCS.FATTEBERT-GYGI",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCCS"
-      ]
-    }, {
-      "description": "Define the parameters for self-consistent continuum solvation (SCCS) model",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.SCCS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Settings for DAVIDSON",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DAVIDSON",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION"
-      ]
-    }, {
-      "description": "Define type and parameters for mixingprocedures to be applied to the density matrix. Normally, only one type of mixing method should be accepted. The mixing procedures activated by this section are only active for diagonalization methods, i.e. not with minimization methods based on OT.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF"
-      ]
-    }, {
-      "description": "Activation of self-consistenf subspace refinement by diagonalization of H by adjusting the occupation but keeping the MOS unchanged.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.DIAG_SUB_SCF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION"
-      ]
-    }, {
-      "description": "Settings for KRYLOV",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.KRYLOV",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION"
-      ]
-    }, {
-      "description": "Sets the various options for the orbital transformation (OT) method. Default settings already provide an efficient, yet robust method. Most systems benefit from using the FULL_ALL preconditioner combined with a small value (0.001) of ENERGY_GAP.Well-behaved systems might benefit from using a DIIS minimizer.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION.OT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION"
-      ]
-    }, {
-      "description": "Set up type and parameters for Kohn-Sham matrix diagonalization.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.DIAGONALIZATION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "Define type and parameters for mixingprocedures to be applied to the density matrix. Normally, only one type of mixing method should be accepted. The mixing procedures activated by this section are only active for diagonalization methods, i.e. not with minimization methods based on OT.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.MIXING",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "Sets the various options for the orbital transformation (OT) method. Default settings already provide an efficient, yet robust method. Most systems benefit from using the FULL_ALL preconditioner combined with a small value (0.001) of ENERGY_GAP.Well-behaved systems might benefit from using a DIIS minimizer.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "parameters controlling the outer SCF loop",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.OUTER_SCF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "Define the smearing of the MO occupation numbers",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.SCF.SMEAR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCF"
-      ]
-    }, {
-      "description": "parameters needed perform an scf run",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.SCF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Controls the printing basic info about the method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.SCRF.PROGRAM_RUN_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCRF"
-      ]
-    }, {
-      "description": "Defines the center of the sphere.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.SCRF.SPHERE.CENTER",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCRF.SPHERE"
-      ]
-    }, {
-      "description": "Treats the implicit solvent environment like a sphere",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.SCRF.SPHERE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.SCRF"
-      ]
-    }, {
-      "description": "Adds an implicit solvation model to the DFT calculation. Know also as Self Consistent Reaction Field.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.SCRF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "parameters for the self interaction correction",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.SIC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "parameters for the self interaction correction",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.SIC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT"
-      ]
-    }, {
-      "description": "Parameters for self interation corrected hybrid functionals",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.ADIABATIC_RESCALING",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC"
-      ]
-    }, {
-      "description": "Controls the printing basic info about hf method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.HF_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF"
-      ]
-    }, {
-      "description": "All parameters needed in a HFX RI calculation",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.HFX_RI",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF"
-      ]
-    }, {
-      "description": "Sets up interaction potential if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.INTERACTION_POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF"
-      ]
-    }, {
-      "description": "Parameters influencing the load balancing of the HF",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.LOAD_BALANCE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF"
-      ]
-    }, {
-      "description": "Sets up memory parameters for the storage of the ERI's if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.MEMORY",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF"
-      ]
-    }, {
-      "description": "Sets up periodic boundary condition parameters if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.PERIODIC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF"
-      ]
-    }, {
-      "description": "Sets up screening parameters if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF.SCREENING",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF"
-      ]
-    }, {
-      "description": "Sets up the Hartree-Fock parameters if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.HF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC"
-      ]
-    }, {
-      "description": "Information on the non local dispersion functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.NON_LOCAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL"
-      ]
-    }, {
-      "description": "Controls the printing of some info about DFTD contributions",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Information on the pair potential to calculate dispersion",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL.PAIR_POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL"
-      ]
-    }, {
-      "description": "This section combines all possible additional dispersion corrections to the normal XC functionals. This can be more functionals or simple empirical pair potentials.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.VDW_POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC"
-      ]
-    }, {
-      "description": "Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.CPHF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Parameters influencing the direct canonical method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.DIRECT_CANONICAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Parameters the interaction potential in computing the biel integrals",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.INTERACTION_POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Controls the printing basic info about MP2 method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.MP2_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Parameters influencing the optimization of the RI MP2 basis. Only exponents of non-contracted auxiliary basis can be optimized. An initial RI auxiliary basis has to be specified.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.OPT_RI_BASIS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Parameters influencing the RI-SOS-MP2-Laplace method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_LAPLACE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Parameters influencing the RI MP2 method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_MP2",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Controls the printing basic info about hf method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "All parameters needed in a HFX RI calculation",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.HFX_RI",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Sets up interaction potential if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Parameters influencing the load balancing of the HF",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.LOAD_BALANCE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Sets up memory parameters for the storage of the ERI's if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.MEMORY",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Sets up periodic boundary condition parameters if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.PERIODIC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Sets up screening parameters if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF.SCREENING",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Sets up the Hartree-Fock parameters if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA.HF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA"
-      ]
-    }, {
-      "description": "Parameters influencing the RI RPA method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.RI_RPA",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Parameters for the GPW approach in Wavefunction-based Correlation methods",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION.WFC_GPW",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Sets up the Wavefunction-based Correlation parameters if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.WF_CORRELATION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC"
-      ]
-    }, {
-      "description": "Uses the Becke 88 longrange exchange functional in an adiabatic fashion",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the Becke 88 longrange exchange functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE88_LR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the Becke 88 exchange functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE88",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the Becke 97 exchange correlation functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE97",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Becke Roussel exchange hole model. Can be usedas long range correction with a truncated coulomb potential",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BECKE_ROUSSEL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the BEEFvdW exchange functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.BEEF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the CS1 functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.CS1",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Combination of three different exchange hole models",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.GV09",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the HCTH class of functionals",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.HCTH",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses one of the KE_GGA functionals (optimized versions of some of these functionals might be available outside this section). These functionals are needed for the computation of the kinetic energy in the Kim-Gordon method.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.KE_GGA",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "To be used for KG runs. Uses kinetic energy functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.KE_LIBXC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "LDA exchange hole model in truncated coulomb potential",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LDA_HOLE_T_C_LR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LIBXC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the LYP correlation functional in an adiabatic fashion",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LYP_ADIABATIC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the LYP functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.LYP",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the OPTX functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.OPTX",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the P86C functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.P86C",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the PADE functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PADE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "PBE exchange hole model in trucanted coulomb potential",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PBE_HOLE_T_C_LR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the PBE functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PBE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the PerdewWang correlation functional.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PW92",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the PZ functional.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.PZ81",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the TFW functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.TFW",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the TF functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.TF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the TPSS functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.TPSS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the VWN functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.VWN",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the XALPHA (SLATER) functional.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.XALPHA",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses one of the XGGA functionals (optimized versions of some of these functionals might be available outside this section).",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.XGGA",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the short range PBE functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL.XWPBE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "The xc functional to use",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_FUNCTIONAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC"
-      ]
-    }, {
-      "description": "The xc parameters used when calculating the xc on the grid",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_GRID",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC"
-      ]
-    }, {
-      "description": "Uses the SAOP potential",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_POTENTIAL.SAOP",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_POTENTIAL"
-      ]
-    }, {
-      "description": "The xc potential to use (CAREFUL: xc potential here refers to potentials that are not derived from an xc functional, but rather are modelled directly. Therefore there is no consistent xc energy available. To still get an energy expression, see ENERGY below",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC.XC_POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC"
-      ]
-    }, {
-      "description": "parameters needed calculate the xc potential",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT.XC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT"
-      ]
-    }, {
-      "description": "parameters needed to set up the Time Dependent Density Functional PT",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TDDFPT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Specifies the parameters for transport, sets parameters for the OMEN code, see also http://www.nano-tcad.ethz.ch/",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.TRANSPORT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Use one of the available methods to define the localization  and possibly to optimize it to a minimum or a maximum.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.LOCALIZE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS"
-      ]
-    }, {
-      "description": "Settings for DAVIDSON",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DAVIDSON",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION"
-      ]
-    }, {
-      "description": "Define type and parameters for mixingprocedures to be applied to the density matrix. Normally, only one type of mixing method should be accepted. The mixing procedures activated by this section are only active for diagonalization methods, i.e. not with minimization methods based on OT.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF.MIXING",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF"
-      ]
-    }, {
-      "description": "Activation of self-consistenf subspace refinement by diagonalization of H by adjusting the occupation but keeping the MOS unchanged.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.DIAG_SUB_SCF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION"
-      ]
-    }, {
-      "description": "Settings for KRYLOV",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.KRYLOV",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION"
-      ]
-    }, {
-      "description": "Sets the various options for the orbital transformation (OT) method. Default settings already provide an efficient, yet robust method. Most systems benefit from using the FULL_ALL preconditioner combined with a small value (0.001) of ENERGY_GAP.Well-behaved systems might benefit from using a DIIS minimizer.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION.OT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION"
-      ]
-    }, {
-      "description": "Set up type and parameters for Kohn-Sham matrix diagonalization.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.DIAGONALIZATION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "Define type and parameters for mixingprocedures to be applied to the density matrix. Normally, only one type of mixing method should be accepted. The mixing procedures activated by this section are only active for diagonalization methods, i.e. not with minimization methods based on OT.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.MIXING",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "Sets the various options for the orbital transformation (OT) method. Default settings already provide an efficient, yet robust method. Most systems benefit from using the FULL_ALL preconditioner combined with a small value (0.001) of ENERGY_GAP.Well-behaved systems might benefit from using a DIIS minimizer.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "parameters controlling the outer SCF loop",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.OUTER_SCF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "Define the smearing of the MO occupation numbers",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF.SMEAR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF"
-      ]
-    }, {
-      "description": "parameters needed perform an scf run",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XAS.SCF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XAS"
-      ]
-    }, {
-      "description": "Sets the method of choice to calculate core-level excitation spectra. The occupied states from  which we calculate the excitation should be specified. Localization of the orbitals may be useful.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XAS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "Parameters for self interation corrected hybrid functionals",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.ADIABATIC_RESCALING",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC"
-      ]
-    }, {
-      "description": "Controls the printing basic info about hf method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.HF_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF"
-      ]
-    }, {
-      "description": "All parameters needed in a HFX RI calculation",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.HFX_RI",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF"
-      ]
-    }, {
-      "description": "Sets up interaction potential if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.INTERACTION_POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF"
-      ]
-    }, {
-      "description": "Parameters influencing the load balancing of the HF",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.LOAD_BALANCE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF"
-      ]
-    }, {
-      "description": "Sets up memory parameters for the storage of the ERI's if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.MEMORY",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF"
-      ]
-    }, {
-      "description": "Sets up periodic boundary condition parameters if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.PERIODIC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF"
-      ]
-    }, {
-      "description": "Sets up screening parameters if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF.SCREENING",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF"
-      ]
-    }, {
-      "description": "Sets up the Hartree-Fock parameters if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.HF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC"
-      ]
-    }, {
-      "description": "Information on the non local dispersion functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.NON_LOCAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL"
-      ]
-    }, {
-      "description": "Controls the printing of some info about DFTD contributions",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL.PRINT_DFTD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL"
-      ]
-    }, {
-      "description": "Information on the pair potential to calculate dispersion",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL.PAIR_POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL"
-      ]
-    }, {
-      "description": "This section combines all possible additional dispersion corrections to the normal XC functionals. This can be more functionals or simple empirical pair potentials.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.VDW_POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC"
-      ]
-    }, {
-      "description": "Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.CPHF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Parameters influencing the direct canonical method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.DIRECT_CANONICAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Parameters the interaction potential in computing the biel integrals",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.INTERACTION_POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Controls the printing basic info about MP2 method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.MP2_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Parameters influencing the optimization of the RI MP2 basis. Only exponents of non-contracted auxiliary basis can be optimized. An initial RI auxiliary basis has to be specified.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.OPT_RI_BASIS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Parameters influencing the RI-SOS-MP2-Laplace method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_LAPLACE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Parameters influencing the RI MP2 method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_MP2",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Controls the printing basic info about hf method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.HF_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "All parameters needed in a HFX RI calculation",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.HFX_RI",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Sets up interaction potential if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.INTERACTION_POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Parameters influencing the load balancing of the HF",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.LOAD_BALANCE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Sets up memory parameters for the storage of the ERI's if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.MEMORY",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Sets up periodic boundary condition parameters if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.PERIODIC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Sets up screening parameters if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF.SCREENING",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF"
-      ]
-    }, {
-      "description": "Sets up the Hartree-Fock parameters if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.HF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA"
-      ]
-    }, {
-      "description": "Parameters influencing the RI RPA method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Parameters for the GPW approach in Wavefunction-based Correlation methods",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION.WFC_GPW",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION"
-      ]
-    }, {
-      "description": "Sets up the Wavefunction-based Correlation parameters if requested",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.WF_CORRELATION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC"
-      ]
-    }, {
-      "description": "Uses the Becke 88 longrange exchange functional in an adiabatic fashion",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE88_LR_ADIABATIC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the Becke 88 longrange exchange functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE88_LR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the Becke 88 exchange functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE88",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the Becke 97 exchange correlation functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE97",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Becke Roussel exchange hole model. Can be usedas long range correction with a truncated coulomb potential",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BECKE_ROUSSEL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the BEEFvdW exchange functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.BEEF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the CS1 functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.CS1",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Combination of three different exchange hole models",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.GV09",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the HCTH class of functionals",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.HCTH",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses one of the KE_GGA functionals (optimized versions of some of these functionals might be available outside this section). These functionals are needed for the computation of the kinetic energy in the Kim-Gordon method.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.KE_GGA",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "To be used for KG runs. Uses kinetic energy functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.KE_LIBXC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "LDA exchange hole model in truncated coulomb potential",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LDA_HOLE_T_C_LR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LIBXC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the LYP correlation functional in an adiabatic fashion",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LYP_ADIABATIC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the LYP functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.LYP",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the OPTX functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.OPTX",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the P86C functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.P86C",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the PADE functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PADE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "PBE exchange hole model in trucanted coulomb potential",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PBE_HOLE_T_C_LR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the PBE functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PBE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the PerdewWang correlation functional.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PW92",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the PZ functional.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.PZ81",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the TFW functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.TFW",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the TF functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.TF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the TPSS functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.TPSS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the VWN functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.VWN",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the XALPHA (SLATER) functional.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.XALPHA",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses one of the XGGA functionals (optimized versions of some of these functionals might be available outside this section).",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.XGGA",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "Uses the short range PBE functional",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.XWPBE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL"
-      ]
-    }, {
-      "description": "The xc functional to use",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_FUNCTIONAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC"
-      ]
-    }, {
-      "description": "The xc parameters used when calculating the xc on the grid",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_GRID",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC"
-      ]
-    }, {
-      "description": "Uses the SAOP potential",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_POTENTIAL.SAOP",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_POTENTIAL"
-      ]
-    }, {
-      "description": "The xc potential to use (CAREFUL: xc potential here refers to potentials that are not derived from an xc functional, but rather are modelled directly. Therefore there is no consistent xc energy available. To still get an energy expression, see ENERGY below",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC.XC_POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT.XC"
-      ]
-    }, {
-      "description": "parameters needed calculate the xc potential",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT.XC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.DFT"
-      ]
-    }, {
-      "description": "parameter needed by dft programs",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.DFT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL"
-      ]
-    }, {
-      "description": "This section contains all information to run an Empirical Interatomic Potential (EIP) calculation.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.EIP",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL"
-      ]
-    }, {
-      "description": "parameter needed by an ep calculation",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.EP",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL"
-      ]
-    }, {
-      "description": "Section controlling the presence of an external potential dependent  on the atomic positions (X,Y,Z)",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.EXTERNAL_POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL"
-      ]
-    }, {
-      "description": "Coupling between two force_eval: E=(E1+E2 - sqrt((E1-E2)**2+4*H12**2))/2",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MIXED.COUPLING",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED"
-      ]
-    }, {
-      "description": "User driven coupling between two or more force_eval.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MIXED.GENERIC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED"
-      ]
-    }, {
-      "description": "Linear combination between two force_eval:  F= lambda F1 + (1-lambda) F2",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MIXED.LINEAR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED"
-      ]
-    }, {
-      "description": "Fragment definition",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MIXED.MAPPING.FORCE_EVAL.FRAGMENT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED.MAPPING.FORCE_EVAL"
-      ]
-    }, {
-      "description": "Fragment definition",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MIXED.MAPPING.FORCE_EVAL_MIXED.FRAGMENT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED.MAPPING.FORCE_EVAL_MIXED"
-      ]
-    }, {
-      "description": "Defines the fragments for the mixed force_eval (reference)",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MIXED.MAPPING.FORCE_EVAL_MIXED",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED.MAPPING"
-      ]
-    }, {
-      "description": "Defines the fragments and the mapping for each force_eval (an integer index (ID) needs to be provided as parameter)",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MIXED.MAPPING.FORCE_EVAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED.MAPPING"
-      ]
-    }, {
-      "description": "Defines the mapping of atoms for the different force_eval with the mixed force_eval. The default is to have a mapping 1-1 between atom index (i.e. all force_eval share the same geometrical structure). The mapping is based on defining fragments and the mapping the  fragments between the several force_eval and the mixed force_eval",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MIXED.MAPPING",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED"
-      ]
-    }, {
-      "description": "Restraint between two force_eval: E = E1 + k*(E1-E2-t)**2",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MIXED.RESTRAINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MIXED"
-      ]
-    }, {
-      "description": "This section contains all information to run with a hamiltonian defined by a mixing of force_evals",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MIXED",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL"
-      ]
-    }, {
-      "description": "Specifies the Urey-Bradley potential between the external atoms defining the angle",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BEND.UB",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BEND"
-      ]
-    }, {
-      "description": "Specifies the bend potential of the MM system.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BEND",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD"
-      ]
-    }, {
-      "description": "Specifies the bond potential",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.BOND",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD"
-      ]
-    }, {
-      "description": "Allow to specify an array of classical charges, thus avoiding the packing and permitting the usage of different charges for same atomic types.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.CHARGES",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD"
-      ]
-    }, {
-      "description": "This section specifies the charge of the MM atoms",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.CHARGE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD"
-      ]
-    }, {
-      "description": "This section specifies optional electric field damping for the polarizable atoms.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.DIPOLE.DAMPING",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.DIPOLE"
-      ]
-    }, {
-      "description": "This section specifies that we will perform an SCF dipole calculation of the MM atoms. Needs KEYWORD POL_SCF in POISSON secton",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.DIPOLE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD"
-      ]
-    }, {
-      "description": "Specifies the improper torsion potential of the MM system.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.IMPROPER",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for BMHFTD potential type.Functional form: V(r) = A*exp(-B*r) - f_6*(r)C/r^6 - f_8(r)*D/r^8.where f_order(r)=1-exp(-BD * r) * \\sum_{k=0}^order (BD * r)^k / k! .(Tang-Toennies damping function)No values available inside cp2k.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFTD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for BMHFT potential type.Functional form: V(r) = A * EXP(-B*r) - C/r^6 - D/r^8.Values available inside cp2k only for the Na/Cl pair.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BMHFT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for the Buckingham 4-ranges potential type. Functional form:<ul><li>V(r) = A*EXP(-B*r) for r &#60; r<sub>1</sub></li><li>V(r) = Sum_n POLY1(n)*r<sup>n</sup> for r<sub>1</sub> ≤ r &#60; r<sub>2</sub></li><li>V(r) = Sum_n POLY2(n)*r<sup>n</sup> for r<sub>2</sub> ≤ r &#60; r<sub>3</sub></li><li>V(r) = -C/r<sup>6</sup> for r ≥ r<sub>3</sub></li></ul>",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCK4RANGES",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for Buckingham plus Morse potential type  Functional Form: V(r) = F0*(B1+B2)*EXP([A1+A2-r]/[B1+B2])-C/r^6+D*{EXP[-2*beta*(r-R0)]-2*EXP[-beta*(r-R0)]}.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.BUCKMORSE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for EAM potential type.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.EAM",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for a generic potential type.A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** or alternatively ^, whereas symbols for brackets must be (). The function parser recognizes the (single argument) Fortran 90 intrinsic functions abs, exp, log10, log, sqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan. Parsing for INTRINSIC functions is CASE INsensitive.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GENPOT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for GOODWIN potential type.Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.GOODWIN",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for IPBV potential type.Functional form: Implicit table function.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.IPBV",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for LENNARD-JONES potential type.Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.LENNARD-JONES",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for QUIP potential type. Mainly intended for things like GAP corrections to DFT to achieve correlated-wavefunction-like accuracy. Requires linking with quip library from <a href=\"http://www.libatoms.org\" target=\"_blank\">http://www.libatoms.org</a> .",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.QUIP",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for the Siepmann-Sprik potential type. Consist of 4 terms: T1+T2+T3+T4. The terms T1=A/rij^alpha and T2=-C/rij^6 have to be given via the GENPOT section. The terms T3+T4 are obtained from the SIEPMANN section.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.SIEPMANN",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for Tersoff potential type.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.TERSOFF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for WILLIAMS potential type.Functional form: V(r) = A*EXP(-B*r) - C / r^6 .",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED.WILLIAMS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for a generic potential type.A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** or alternatively ^, whereas symbols for brackets must be (). The function parser recognizes the (single argument) Fortran 90 intrinsic functions abs, exp, log10, log, sqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan. Parsing for INTRINSIC functions is CASE INsensitive.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GENPOT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for GOODWIN potential type.Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.GOODWIN",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for LENNARD-JONES potential type.Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.LENNARD-JONES",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for WILLIAMS potential type.Functional form: V(r) = A*EXP(-B*r) - C / r^6 .",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14.WILLIAMS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for 1-4 NON-BONDED interactions.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED14",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for NON-BONDED interactions.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.NONBONDED",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD"
-      ]
-    }, {
-      "description": "Specifies the out of plane bend potential of the MM system.(Only defined for atom quadruples which are also defined as an improper pattern in the topology.)",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.OPBEND",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD"
-      ]
-    }, {
-      "description": "This section specifies that we will perform an SCF quadrupole calculation of the MM atoms. Needs KEYWORD POL_SCF in POISSON secton",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.QUADRUPOLE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD"
-      ]
-    }, {
-      "description": "This section specifies the parameters for shell-model potentials",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.SHELL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD"
-      ]
-    }, {
-      "description": "specifies parameters to set up the splines used in the nonboned interactions (both pair body potential and many body potential)",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.SPLINE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD"
-      ]
-    }, {
-      "description": "Specifies the torsion potential of the MM system.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD.TORSION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD"
-      ]
-    }, {
-      "description": "Section specifying information regarding how to set up properly a force_field for the classical calculations.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.FORCEFIELD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for the construction of neighbor lists.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.NEIGHBOR_LISTS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM"
-      ]
-    }, {
-      "description": "Enables the use of multipoles in the treatment of the electrostatics.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD.MULTIPOLES",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD"
-      ]
-    }, {
-      "description": "Set options that influence how the realspace grids are being distributed in parallel runs.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD.RS_GRID",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD"
-      ]
-    }, {
-      "description": "Ewald parameters controlling electrostatic only for CLASSICAL MM.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.EWALD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON"
-      ]
-    }, {
-      "description": "Sets up parameters of  Martyna-Tuckerman poisson solver. Note that exact results are only guaranteed if the unit cell is twice as large as charge density (and serious artefacts can result if the cell is much smaller).",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.MT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON"
-      ]
-    }, {
-      "description": "Controls the checking of the G-space term Spline Interpolation.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.MULTIPOLE.CHECK_SPLINE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.MULTIPOLE"
-      ]
-    }, {
-      "description": "if convergence information about the linear solver of the spline methods should be printed",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.MULTIPOLE.INTERPOLATOR"
-      ]
-    }, {
-      "description": "controls the interpolation for the G-space term",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.MULTIPOLE.INTERPOLATOR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.MULTIPOLE"
-      ]
-    }, {
-      "description": "Controls the printing of basic information during the run",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.MULTIPOLE.PROGRAM_RUN_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.MULTIPOLE"
-      ]
-    }, {
-      "description": "This section is used to set up the decoupling of QM periodic images with the use of density derived atomic point charges.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.MULTIPOLE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON"
-      ]
-    }, {
-      "description": "Sets up parameters of  wavelet based poisson solver.This solver allows for non-periodic (PERIODIC NONE) boundary conditions and slab-boundary conditions (but only PERIODIC XZ).It does not require very large unit cells, only that the density goes to zero on the faces of the cell.The use of PREFERRED_FFT_LIBRARY FFTSG is required",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.POISSON.WAVELET",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM.POISSON"
-      ]
-    }, {
-      "description": "Sets up the poisson resolutor.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM.POISSON",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.MM"
-      ]
-    }, {
-      "description": "This section contains all information to run a MM calculation.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.MM",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PRINT.DISTRIBUTION.EACH",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PRINT.DISTRIBUTION"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PRINT.DISTRIBUTION1D.EACH",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PRINT.DISTRIBUTION1D"
-      ]
-    }, {
-      "description": "Each node prints out its distribution info ...",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PRINT.DISTRIBUTION1D",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PRINT"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PRINT.DISTRIBUTION2D.EACH",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PRINT.DISTRIBUTION2D"
-      ]
-    }, {
-      "description": "Controls the printing of the distribution of matrix blocks,...",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PRINT.DISTRIBUTION2D",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PRINT"
-      ]
-    }, {
-      "description": "Controls the printing of the distribution of molecules, atoms, ...",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PRINT.DISTRIBUTION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PRINT"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PRINT.FORCES.EACH",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PRINT.FORCES"
-      ]
-    }, {
-      "description": "Controls the printing of the forces after each force evaluation",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PRINT.FORCES",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PRINT"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PRINT.GRID_INFORMATION.EACH",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PRINT.GRID_INFORMATION"
-      ]
-    }, {
-      "description": "Controls the printing of information regarding the PW and RS grid structures.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PRINT.GRID_INFORMATION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PRINT"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PRINT.PROGRAM_RUN_INFO.EACH",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PRINT.PROGRAM_RUN_INFO"
-      ]
-    }, {
-      "description": "Controls the printing of basic information generated by force_eval",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PRINT.PROGRAM_RUN_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PRINT"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PRINT.STRESS_TENSOR.EACH",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PRINT.STRESS_TENSOR"
-      ]
-    }, {
-      "description": "Controls the printing of the stress tensor",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PRINT.STRESS_TENSOR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PRINT"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PRINT.TOTAL_NUMBERS.EACH",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PRINT.TOTAL_NUMBERS"
-      ]
-    }, {
-      "description": "Controls the printing of the total number of atoms, kinds,...",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PRINT.TOTAL_NUMBERS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PRINT"
-      ]
-    }, {
-      "description": "Properties that you want to output and that are common to all methods",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PRINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL"
-      ]
-    }, {
-      "description": "Controls the calculation of atomic properties. Printing is controled by FORCE_EVAL / PRINT / PROGRAM_RUN_INFO",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ATOMIC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES"
-      ]
-    }, {
-      "description": "Controls the printing basic info about the method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.BECKE_RESTRAINT_A.PROGRAM_RUN_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.BECKE_RESTRAINT_A"
-      ]
-    }, {
-      "description": "Use DDAPC charges in a restraint (check code for details), section can be repeated, but only one constraint is possible at the moment.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.BECKE_RESTRAINT_A",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING"
-      ]
-    }, {
-      "description": "Controls the printing basic info about the method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.BECKE_RESTRAINT_B.PROGRAM_RUN_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.BECKE_RESTRAINT_B"
-      ]
-    }, {
-      "description": "Use DDAPC charges in a restraint (check code for details), section can be repeated, but only one constraint is possible at the moment.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.BECKE_RESTRAINT_B",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING"
-      ]
-    }, {
-      "description": "Controls the printing basic info about the method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_A.PROGRAM_RUN_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_A"
-      ]
-    }, {
-      "description": "Use DDAPC charges in a restraint (check code for details), section can be repeated, but only one constraint is possible at the moment.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_A",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING"
-      ]
-    }, {
-      "description": "Controls the printing basic info about the method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B.PROGRAM_RUN_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B"
-      ]
-    }, {
-      "description": "Use DDAPC charges in a restraint (check code for details), section can be repeated, but only one constraint is possible at the moment.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.DDAPC_RESTRAINT_B",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING"
-      ]
-    }, {
-      "description": "Controls the printing basic info about the method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING.PROGRAM_RUN_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING"
-      ]
-    }, {
-      "description": "specifies the two constraints/restraints for extracting ET coupling elements",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.ET_COUPLING",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES"
-      ]
-    }, {
-      "description": "This section is used to print the density derived atomic point charges.The fit of the charges is controlled through the DENSITY_FITTING section",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.FIT_CHARGE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES"
-      ]
-    }, {
-      "description": "if convergence information about the linear solver of the spline methods should be printed",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR.CONV_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR"
-      ]
-    }, {
-      "description": "kind of interpolation used between the multigrids",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT.INTERPOLATOR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT"
-      ]
-    }, {
-      "description": "The induced current density is calculated by DFPT.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.CURRENT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES"
-      ]
-    }, {
-      "description": "if convergence information about the linear solver of the spline methods should be printed",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR.CONV_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "kind of interpolation used between the multigrids",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.EPR.INTERPOLATOR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.EPR"
-      ]
-    }, {
-      "description": "The g tensor is calculated by DFPT",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.EPR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES"
-      ]
-    }, {
-      "description": "Use one of the available methods to define the localization  and possibly to optimize it to a minimum or a maximum.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.LOCALIZE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES"
-      ]
-    }, {
-      "description": "if convergence information about the linear solver of the spline methods should be printed",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR.CONV_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "kind of interpolation used between the multigrids",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR.INTERPOLATOR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR"
-      ]
-    }, {
-      "description": "The chemical shift is calculated by DFPT.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.NMR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES"
-      ]
-    }, {
-      "description": "if convergence information about the linear solver of the spline methods should be printed",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR.CONV_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR"
-      ]
-    }, {
-      "description": "kind of interpolation used between the multigrids",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR.INTERPOLATOR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR"
-      ]
-    }, {
-      "description": "Compute polarizabilities.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.POLAR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES"
-      ]
-    }, {
-      "description": "if convergence information about the linear solver of the spline methods should be printed",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR.CONV_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR"
-      ]
-    }, {
-      "description": "kind of interpolation used between the multigrids",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN.INTERPOLATOR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN"
-      ]
-    }, {
-      "description": "Compute indirect spin-spin coupling constants.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES.SPINSPIN",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES"
-      ]
-    }, {
-      "description": "The linear response is used to calculate one of the  following properties: nmr, epr, raman, ...",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.LINRES",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES"
-      ]
-    }, {
-      "description": "specifies a linear constraint on the fitted charges.This can be used to give equal values to equivalent atoms.sum over atom_list c_i * q_i = t",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.CONSTRAINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP"
-      ]
-    }, {
-      "description": "Specifies the parameter for sampling the RESP fitting points for non-periodic systems, i.e. systems that do not involve surfaces. This section can be used with periodic and nonperiodic Poisson solvers, it only affects the sampling of grid points. All grid points in the shell defined by rmin and rmax are accepted for fitting.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.NONPERIODIC_SYS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP"
-      ]
-    }, {
-      "description": "Specifies the parameter for sampling the RESP fitting points for periodic systems, i.e. systems that involve surfaces. This section can only be used with periodic  Poisson solver and cell. To see, which grid points were used, switch on COORD_FIT_POINTS in the PRINT section.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.PERIODIC_SYS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP"
-      ]
-    }, {
-      "description": "specifies a restraint on the fitted charges.This can be used to restrain values to zero.s*(sum over atom_list q_i - t)**2",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP.RESTRAINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP"
-      ]
-    }, {
-      "description": "Requests a RESP fit of charges. When using a periodic Poisson solver and a periodic cell, the periodic RESP routines are used. If the Hartree potential matches with the one of an isolated system (i.e. isolated Poisson solver and big, nonperiodic cells), the nonperiodic RESP routines are automatically used. The subsections NONPERIODIC_SYS and PERIODIC_SYS do not request a nonperiodic or periodic solution, they only determine the sampling of the fitting points. All restraints are harmonic!",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES.RESP",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.PROPERTIES"
-      ]
-    }, {
-      "description": "This section is used to set up the PROPERTIES calculation.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.PROPERTIES",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL"
-      ]
-    }, {
-      "description": "Input parameters needed to set up the CELL_REF.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL.CELL_REF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL"
-      ]
-    }, {
-      "description": "Input parameters needed to set up the CELL.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.CELL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM"
-      ]
-    }, {
-      "description": "Specify information to add a classical charge before the QM/MM energies and forces evaluation",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.ADD_MM_CHARGE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK"
-      ]
-    }, {
-      "description": "Specify information to move a classical charge before the QM/MM energies and forces evaluation",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK.MOVE_MM_CHARGE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK"
-      ]
-    }, {
-      "description": "Specify information on the QM/MM link treatment",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS.LINK",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS"
-      ]
-    }, {
-      "description": "Information about possible links for automatic covalent bond breaking for the buffer QM/MM calculation.Ignored - need to implement buffer selection by atom and walking of connectivity data.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_LINKS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING"
-      ]
-    }, {
-      "description": "Specify information to add a classical charge before the QM/MM energies and forces evaluation",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.ADD_MM_CHARGE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK"
-      ]
-    }, {
-      "description": "Specify information to move a classical charge before the QM/MM energies and forces evaluation",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK.MOVE_MM_CHARGE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK"
-      ]
-    }, {
-      "description": "Specify information on the QM/MM link treatment",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.LINK",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE"
-      ]
-    }, {
-      "description": "Information about the qm kind in the qm/mm scheme",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE.QM_KIND",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE"
-      ]
-    }, {
-      "description": "List of atoms always in buffer region, non-adaptively, and any needed LINK sections",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.BUFFER_NON_ADAPTIVE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING"
-      ]
-    }, {
-      "description": "Information about the qm kind in the qm/mm scheme",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.QM_NON_ADAPTIVE.QM_KIND",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.QM_NON_ADAPTIVE"
-      ]
-    }, {
-      "description": "List of atoms always in QM region, non-adaptively",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.QM_NON_ADAPTIVE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING"
-      ]
-    }, {
-      "description": "This section provides information about old force-mixing indices and labels, for restarts.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING.RESTART_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING"
-      ]
-    }, {
-      "description": "This section enables and defines parameters for force-mixing based QM/MM, which actually does two conventional QM/MM calculations, on a small  and a large QM region, and combines the MM forces from one and QM  forces from the other to create a complete set of forces.  Energy is  not conserved (although the QM/MM energy from the large QM region calculation is reported)  so a proper thermostat (i.e. massive, and able to handle dissipation, such as  Adaptive Langevin (AD_LANGEVIN)) must be used. For some propagation algorithms  (NVT and REFTRAJ MD ensembles) algorithm is adaptive,  including molecules hysteretically based on their instantaneous distance from the core region.  Information on core/QM/buffer labels can be written in PDB file using  MOTION&PRINT&FORCE_MIXING_LABELS.  Will fail if calculation requires a  meaningfull stress, or an energy that is consistent with the forces.  For GEO_OPT this means  only MOTION&GEO_OPT&TYPE CG, MOTION&GEO_OPT&CG&LINE_SEARCH&TYPE 2PNT, and  MOTION&GEO_OPT&CG&LINE_SEARCH&2PNT&LINMIN_GRAD_ONLY T",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCE_MIXING",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for a generic potential type.A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** or alternatively ^, whereas symbols for brackets must be (). The function parser recognizes the (single argument) Fortran 90 intrinsic functions abs, exp, log10, log, sqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan. Parsing for INTRINSIC functions is CASE INsensitive.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GENPOT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for GOODWIN potential type.Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.GOODWIN",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for LENNARD-JONES potential type.Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.LENNARD-JONES",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for WILLIAMS potential type.Functional form: V(r) = A*EXP(-B*r) - C / r^6 .",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED.WILLIAMS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for a generic potential type.A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** or alternatively ^, whereas symbols for brackets must be (). The function parser recognizes the (single argument) Fortran 90 intrinsic functions abs, exp, log10, log, sqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan. Parsing for INTRINSIC functions is CASE INsensitive.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GENPOT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for GOODWIN potential type.Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.GOODWIN",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for LENNARD-JONES potential type.Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.LENNARD-JONES",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for WILLIAMS potential type.Functional form: V(r) = A*EXP(-B*r) - C / r^6 .",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14.WILLIAMS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for 1-4 NON-BONDED interactions.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED14",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD"
-      ]
-    }, {
-      "description": "Specify information on the QM/MM non-bonded forcefield",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD.NONBONDED",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD"
-      ]
-    }, {
-      "description": "Specify information on the QM/MM forcefield",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.FORCEFIELD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM"
-      ]
-    }, {
-      "description": "Inclusion of polarization effects within the image charge approach for systems where QM molecules are physisorbed on e.g. metal surfaces described by MM. QM box size has to be equal to MM box size.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.IMAGE_CHARGE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM"
-      ]
-    }, {
-      "description": "if convergence information about the linear solver of the spline methods should be printed",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.INTERPOLATOR.CONV_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.INTERPOLATOR"
-      ]
-    }, {
-      "description": "outputs a cube with the coefficents calculated for the spline interpolation",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.INTERPOLATOR.SPL_COEFFS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.INTERPOLATOR"
-      ]
-    }, {
-      "description": "kind of interpolation used between the multigrids",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.INTERPOLATOR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM"
-      ]
-    }, {
-      "description": "Specify information to add a classical charge before the QM/MM energies and forces evaluation",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK.ADD_MM_CHARGE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK"
-      ]
-    }, {
-      "description": "Specify information to move a classical charge before the QM/MM energies and forces evaluation",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK.MOVE_MM_CHARGE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK"
-      ]
-    }, {
-      "description": "Specify information on the QM/MM link treatment",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.LINK",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM"
-      ]
-    }, {
-      "description": "Information about the mm kind in the qm/mm scheme",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.MM_KIND",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM"
-      ]
-    }, {
-      "description": "Controls the checking of the G-space term Spline Interpolation.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.CHECK_SPLINE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC"
-      ]
-    }, {
-      "description": "if convergence information about the linear solver of the spline methods should be printed",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR.CONV_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR"
-      ]
-    }, {
-      "description": "controls the interpolation for the G-space term",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.INTERPOLATOR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC"
-      ]
-    }, {
-      "description": "Controls the checking of the G-space term Spline Interpolation.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.CHECK_SPLINE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE"
-      ]
-    }, {
-      "description": "if convergence information about the linear solver of the spline methods should be printed",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR.CONV_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR"
-      ]
-    }, {
-      "description": "controls the interpolation for the G-space term",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.INTERPOLATOR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE"
-      ]
-    }, {
-      "description": "Controls the printing of basic information during the run",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE.PROGRAM_RUN_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE"
-      ]
-    }, {
-      "description": "This section is used to set up the decoupling of QM periodic images with the use of density derived atomic point charges. Switched on by default even if not explicitly given. Can be switched off if e.g. QM and MM box are of the same size.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.MULTIPOLE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC"
-      ]
-    }, {
-      "description": "Enables the use of multipoles in the treatment of the electrostatics.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.MULTIPOLES",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD"
-      ]
-    }, {
-      "description": "Set options that influence how the realspace grids are being distributed in parallel runs.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD.RS_GRID",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD"
-      ]
-    }, {
-      "description": "Ewald parameters controlling electrostatic only for CLASSICAL MM.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.EWALD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON"
-      ]
-    }, {
-      "description": "Sets up parameters of  Martyna-Tuckerman poisson solver. Note that exact results are only guaranteed if the unit cell is twice as large as charge density (and serious artefacts can result if the cell is much smaller).",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON"
-      ]
-    }, {
-      "description": "Controls the checking of the G-space term Spline Interpolation.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.CHECK_SPLINE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE"
-      ]
-    }, {
-      "description": "if convergence information about the linear solver of the spline methods should be printed",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR.CONV_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR"
-      ]
-    }, {
-      "description": "controls the interpolation for the G-space term",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.INTERPOLATOR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE"
-      ]
-    }, {
-      "description": "Controls the printing of basic information during the run",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE.PROGRAM_RUN_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE"
-      ]
-    }, {
-      "description": "This section is used to set up the decoupling of QM periodic images with the use of density derived atomic point charges.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.MULTIPOLE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON"
-      ]
-    }, {
-      "description": "Sets up parameters of  wavelet based poisson solver.This solver allows for non-periodic (PERIODIC NONE) boundary conditions and slab-boundary conditions (but only PERIODIC XZ).It does not require very large unit cells, only that the density goes to zero on the faces of the cell.The use of PREFERRED_FFT_LIBRARY FFTSG is required",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON.WAVELET",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON"
-      ]
-    }, {
-      "description": "Sets up the poisson resolutor.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC.POISSON",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC"
-      ]
-    }, {
-      "description": "Specify parameters for QM/MM periodic boundary conditions calculations",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.PERIODIC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM"
-      ]
-    }, {
-      "description": "Information about the qm kind in the qm/mm scheme",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.QM_KIND",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM"
-      ]
-    }, {
-      "description": "Enables Walls for the QM box. This can be used to avoid that QM  atoms move out of the QM box.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM.WALLS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.QMMM"
-      ]
-    }, {
-      "description": "Input for QM/MM calculations.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.QMMM",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL"
-      ]
-    }, {
-      "description": "Section controlling the rescaling of forces. Useful when starting from quite bad geometries with unphysically large forces.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.RESCALE_FORCES",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL"
-      ]
-    }, {
-      "description": "Input parameters needed to set up the CELL_REF.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL.CELL_REF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL"
-      ]
-    }, {
-      "description": "Input parameters needed to set up the CELL.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CELL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE"
-      ]
-    }, {
-      "description": "This section defines the plane. When using this colvar, two plane section must be defined!",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE_PLANE_PLANE.PLANE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE_PLANE_PLANE"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE_PLANE_PLANE.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE_PLANE_PLANE"
-      ]
-    }, {
-      "description": "This section defines the angle between two planes as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE_PLANE_PLANE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "Section to define the angle as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.ANGLE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.BOND_ROTATION.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.BOND_ROTATION"
-      ]
-    }, {
-      "description": "Section to define the rotation of a bond/line with respect toanother bond/line",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.BOND_ROTATION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "Specify further data possibly used by colvars, depending on the starting geometry, for computing the functions value.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COLVAR_FUNC_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE"
-      ]
-    }, {
-      "description": "This section defines the plane. When using this colvar, two plane section must be defined!",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE_PLANE_PLANE.PLANE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE_PLANE_PLANE"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE_PLANE_PLANE.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE_PLANE_PLANE"
-      ]
-    }, {
-      "description": "This section defines the angle between two planes as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE_PLANE_PLANE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR"
-      ]
-    }, {
-      "description": "Section to define the angle as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.ANGLE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.BOND_ROTATION.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.BOND_ROTATION"
-      ]
-    }, {
-      "description": "Section to define the rotation of a bond/line with respect toanother bond/line",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.BOND_ROTATION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR"
-      ]
-    }, {
-      "description": "Specify further data possibly used by colvars, depending on the starting geometry, for computing the functions value.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COLVAR_FUNC_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Section to define the conditioned distance as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.CONDITIONED_DISTANCE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Section to define the coordination number as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.COORDINATION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_FUNCTION.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_FUNCTION"
-      ]
-    }, {
-      "description": "Section to define functions between two distances as collective variables. The function is defined as d1+coeff*d2",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_FUNCTION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_POINT_PLANE.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_POINT_PLANE"
-      ]
-    }, {
-      "description": "Section to define the distance of a point from a plane as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE_POINT_PLANE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR"
-      ]
-    }, {
-      "description": "Section to define the distance as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.DISTANCE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.GYRATION_RADIUS.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.GYRATION_RADIUS"
-      ]
-    }, {
-      "description": "Section to define the gyration radius as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.GYRATION_RADIUS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HBP.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HBP"
-      ]
-    }, {
-      "description": "Section to define the hbond wannier centre as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HBP",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Section to define the formation of a hydronium as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.HYDRONIUM",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Section to define the population of specie as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.POPULATION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.QPARM.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Section to define the Q parameter (crystalline order parameter) as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.QPARM",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RING_PUCKERING.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RING_PUCKERING"
-      ]
-    }, {
-      "description": "Section to define general ring puckering collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RING_PUCKERING",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR"
-      ]
-    }, {
-      "description": "The positions for RMSD used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RMSD.FRAME.COORD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RMSD.FRAME"
-      ]
-    }, {
-      "description": "Specify coordinates of the frame (number of frames can be either 1 or 2)",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RMSD.FRAME",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RMSD"
-      ]
-    }, {
-      "description": "Section to define a CV as function of RMSD computed with respect to given reference configurations. For 2 configurations the colvar is equal to: ss = (RMSDA-RMSDB)/(RMSDA+RMSDB), while if only 1 configuration is given, then the colvar is just the RMSD from that frame.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.RMSD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.TORSION.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.TORSION"
-      ]
-    }, {
-      "description": "Section to define the torsion as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.TORSION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR"
-      ]
-    }, {
-      "description": "This section allows to use any function of the energy subsystems  in a mixed_env calculation as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.U.MIXED",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.U"
-      ]
-    }, {
-      "description": "Section to define the energy as a generalized collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.U",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.WC.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.WC"
-      ]
-    }, {
-      "description": "Section to define the hbond wannier centre as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.WC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_DIAG.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_DIAG"
-      ]
-    }, {
-      "description": "Section to define the distance of an atom from its starting position ((X-X(0))^2+(Y-Y(0))^2+(Z-Z(0))^2) or part of its components as a collective variable.If absolute_position is specified, instead the CV is represented by the instantaneous position of the atom (only available for X, Y or Z components).",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_DIAG",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_OUTERDIAG.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_OUTERDIAG"
-      ]
-    }, {
-      "description": "Section to define the cross term (XA-XA(0))*(XB-XB(0))+(XA-XA(0))*(YB-YB(0)) or part of its components as a collective variable. The final term is given by the product  of the components of A with the components of B.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR.XYZ_OUTERDIAG",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR"
-      ]
-    }, {
-      "description": "This section specifies the nature of the collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR.COLVAR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR"
-      ]
-    }, {
-      "description": "Allows the possibility to combine several COLVARs into one COLVAR with a generic function.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COMBINE_COLVAR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Section to define the conditioned distance as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.CONDITIONED_DISTANCE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Section to define the coordination number as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.COORDINATION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE"
-      ]
-    }, {
-      "description": "This section defines the plane. When using this colvar, two plane section must be defined!",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE_PLANE_PLANE.PLANE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE_PLANE_PLANE"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE_PLANE_PLANE.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE_PLANE_PLANE"
-      ]
-    }, {
-      "description": "This section defines the angle between two planes as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE_PLANE_PLANE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Section to define the angle as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.ANGLE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.BOND_ROTATION.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.BOND_ROTATION"
-      ]
-    }, {
-      "description": "Section to define the rotation of a bond/line with respect toanother bond/line",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.BOND_ROTATION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Specify further data possibly used by colvars, depending on the starting geometry, for computing the functions value.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COLVAR_FUNC_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Section to define the conditioned distance as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.CONDITIONED_DISTANCE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Section to define the coordination number as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.COORDINATION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_FUNCTION.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_FUNCTION"
-      ]
-    }, {
-      "description": "Section to define functions between two distances as collective variables. The function is defined as d1+coeff*d2",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_FUNCTION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_POINT_PLANE.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_POINT_PLANE"
-      ]
-    }, {
-      "description": "Section to define the distance of a point from a plane as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE_POINT_PLANE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Section to define the distance as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.DISTANCE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.GYRATION_RADIUS.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.GYRATION_RADIUS"
-      ]
-    }, {
-      "description": "Section to define the gyration radius as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.GYRATION_RADIUS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HBP.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HBP"
-      ]
-    }, {
-      "description": "Section to define the hbond wannier centre as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HBP",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Section to define the formation of a hydronium as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.HYDRONIUM",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Section to define the population of specie as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.POPULATION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.QPARM.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Section to define the Q parameter (crystalline order parameter) as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.QPARM",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RING_PUCKERING.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RING_PUCKERING"
-      ]
-    }, {
-      "description": "Section to define general ring puckering collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RING_PUCKERING",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR"
-      ]
-    }, {
-      "description": "The positions for RMSD used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RMSD.FRAME.COORD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RMSD.FRAME"
-      ]
-    }, {
-      "description": "Specify coordinates of the frame (number of frames can be either 1 or 2)",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RMSD.FRAME",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RMSD"
-      ]
-    }, {
-      "description": "Section to define a CV as function of RMSD computed with respect to given reference configurations. For 2 configurations the colvar is equal to: ss = (RMSDA-RMSDB)/(RMSDA+RMSDB), while if only 1 configuration is given, then the colvar is just the RMSD from that frame.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.RMSD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.TORSION.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.TORSION"
-      ]
-    }, {
-      "description": "Section to define the torsion as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.TORSION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR"
-      ]
-    }, {
-      "description": "This section allows to use any function of the energy subsystems  in a mixed_env calculation as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.U.MIXED",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.U"
-      ]
-    }, {
-      "description": "Section to define the energy as a generalized collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.U",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.WC.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.WC"
-      ]
-    }, {
-      "description": "Section to define the hbond wannier centre as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.WC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_DIAG.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_DIAG"
-      ]
-    }, {
-      "description": "Section to define the distance of an atom from its starting position ((X-X(0))^2+(Y-Y(0))^2+(Z-Z(0))^2) or part of its components as a collective variable.If absolute_position is specified, instead the CV is represented by the instantaneous position of the atom (only available for X, Y or Z components).",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_DIAG",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_OUTERDIAG.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_OUTERDIAG"
-      ]
-    }, {
-      "description": "Section to define the cross term (XA-XA(0))*(XB-XB(0))+(XA-XA(0))*(YB-YB(0)) or part of its components as a collective variable. The final term is given by the product  of the components of A with the components of B.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR.XYZ_OUTERDIAG",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR"
-      ]
-    }, {
-      "description": "This section specifies the nature of the collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.COLVAR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH"
-      ]
-    }, {
-      "description": "The positions for RMSD used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.FRAME.COORD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.FRAME"
-      ]
-    }, {
-      "description": "Specify coordinates of the frame",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.FRAME",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH"
-      ]
-    }, {
-      "description": "Activating this print key will print once a file with the values of the FUNCTION on a grid of COLVAR values in a specified range. GRID_SPACING and RANGE for every COLVAR has to be specified again in the same order as they are in the input.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH.MAP",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH"
-      ]
-    }, {
-      "description": "Section defining the distance from a one dimensional reaction path in an Q-dimensional space of colvars. Constraining this colvar, allows to sample the space equidistant to the reaction path, both in the Q-dimensional colvar and 3N-Q remaining coordinates. For the details of the function see cited literature.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FROM_PATH",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FUNCTION.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FUNCTION"
-      ]
-    }, {
-      "description": "Section to define functions between two distances as collective variables. The function is defined as d1+coeff*d2",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_FUNCTION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_POINT_PLANE.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_POINT_PLANE"
-      ]
-    }, {
-      "description": "Section to define the distance of a point from a plane as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE_POINT_PLANE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "Section to define the distance as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.DISTANCE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.GYRATION_RADIUS.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.GYRATION_RADIUS"
-      ]
-    }, {
-      "description": "Section to define the gyration radius as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.GYRATION_RADIUS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HBP.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HBP"
-      ]
-    }, {
-      "description": "Section to define the hbond wannier centre as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HBP",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Section to define the formation of a hydronium as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.HYDRONIUM",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Section to define the population of specie as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.POPULATION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.QPARM.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Section to define the Q parameter (crystalline order parameter) as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.QPARM",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE"
-      ]
-    }, {
-      "description": "This section defines the plane. When using this colvar, two plane section must be defined!",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE_PLANE_PLANE.PLANE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE_PLANE_PLANE"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE_PLANE_PLANE.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE_PLANE_PLANE"
-      ]
-    }, {
-      "description": "This section defines the angle between two planes as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE_PLANE_PLANE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Section to define the angle as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.ANGLE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.BOND_ROTATION.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.BOND_ROTATION"
-      ]
-    }, {
-      "description": "Section to define the rotation of a bond/line with respect toanother bond/line",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.BOND_ROTATION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Specify further data possibly used by colvars, depending on the starting geometry, for computing the functions value.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COLVAR_FUNC_INFO",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE"
-      ]
-    }, {
-      "description": "Section to define the conditioned distance as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.CONDITIONED_DISTANCE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION"
-      ]
-    }, {
-      "description": "Section to define the coordination number as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.COORDINATION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_FUNCTION.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_FUNCTION"
-      ]
-    }, {
-      "description": "Section to define functions between two distances as collective variables. The function is defined as d1+coeff*d2",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_FUNCTION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_POINT_PLANE.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_POINT_PLANE"
-      ]
-    }, {
-      "description": "Section to define the distance of a point from a plane as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE_POINT_PLANE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Section to define the distance as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.DISTANCE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.GYRATION_RADIUS.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.GYRATION_RADIUS"
-      ]
-    }, {
-      "description": "Section to define the gyration radius as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.GYRATION_RADIUS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HBP.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HBP"
-      ]
-    }, {
-      "description": "Section to define the hbond wannier centre as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HBP",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM"
-      ]
-    }, {
-      "description": "Section to define the formation of a hydronium as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.HYDRONIUM",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION"
-      ]
-    }, {
-      "description": "Section to define the population of specie as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.POPULATION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.QPARM.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.QPARM"
-      ]
-    }, {
-      "description": "Section to define the Q parameter (crystalline order parameter) as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.QPARM",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RING_PUCKERING.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RING_PUCKERING"
-      ]
-    }, {
-      "description": "Section to define general ring puckering collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RING_PUCKERING",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR"
-      ]
-    }, {
-      "description": "The positions for RMSD used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RMSD.FRAME.COORD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RMSD.FRAME"
-      ]
-    }, {
-      "description": "Specify coordinates of the frame (number of frames can be either 1 or 2)",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RMSD.FRAME",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RMSD"
-      ]
-    }, {
-      "description": "Section to define a CV as function of RMSD computed with respect to given reference configurations. For 2 configurations the colvar is equal to: ss = (RMSDA-RMSDB)/(RMSDA+RMSDB), while if only 1 configuration is given, then the colvar is just the RMSD from that frame.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.RMSD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.TORSION.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.TORSION"
-      ]
-    }, {
-      "description": "Section to define the torsion as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.TORSION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR"
-      ]
-    }, {
-      "description": "This section allows to use any function of the energy subsystems  in a mixed_env calculation as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.U.MIXED",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.U"
-      ]
-    }, {
-      "description": "Section to define the energy as a generalized collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.U",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.WC.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.WC"
-      ]
-    }, {
-      "description": "Section to define the hbond wannier centre as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.WC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_DIAG.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_DIAG"
-      ]
-    }, {
-      "description": "Section to define the distance of an atom from its starting position ((X-X(0))^2+(Y-Y(0))^2+(Z-Z(0))^2) or part of its components as a collective variable.If absolute_position is specified, instead the CV is represented by the instantaneous position of the atom (only available for X, Y or Z components).",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_DIAG",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_OUTERDIAG.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_OUTERDIAG"
-      ]
-    }, {
-      "description": "Section to define the cross term (XA-XA(0))*(XB-XB(0))+(XA-XA(0))*(YB-YB(0)) or part of its components as a collective variable. The final term is given by the product  of the components of A with the components of B.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR.XYZ_OUTERDIAG",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR"
-      ]
-    }, {
-      "description": "This section specifies the nature of the collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.COLVAR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH"
-      ]
-    }, {
-      "description": "The positions for RMSD used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.FRAME.COORD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.FRAME"
-      ]
-    }, {
-      "description": "Specify coordinates of the frame",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.FRAME",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH"
-      ]
-    }, {
-      "description": "Activating this print key will print once a file with the values of the FUNCTION on a grid of COLVAR values in a specified range. GRID_SPACING and RANGE for every COLVAR has to be specified again in the same order as they are in the input.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH.MAP",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH"
-      ]
-    }, {
-      "description": "Section defining a one dimensional reaction path in an Q-dimensional space of colvars. Constraining this colvar, allows to sample the space orthogonal to the reaction path, both in the Q-dimensional colvar and 3N-Q remaining coordinates. For the details of the function see cited literature.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.REACTION_PATH",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.RING_PUCKERING.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.RING_PUCKERING"
-      ]
-    }, {
-      "description": "Section to define general ring puckering collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.RING_PUCKERING",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "The positions for RMSD used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.RMSD.FRAME.COORD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.RMSD.FRAME"
-      ]
-    }, {
-      "description": "Specify coordinates of the frame (number of frames can be either 1 or 2)",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.RMSD.FRAME",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.RMSD"
-      ]
-    }, {
-      "description": "Section to define a CV as function of RMSD computed with respect to given reference configurations. For 2 configurations the colvar is equal to: ss = (RMSDA-RMSDB)/(RMSDA+RMSDB), while if only 1 configuration is given, then the colvar is just the RMSD from that frame.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.RMSD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.TORSION.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.TORSION"
-      ]
-    }, {
-      "description": "Section to define the torsion as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.TORSION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "This section allows to use any function of the energy subsystems  in a mixed_env calculation as a collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.U.MIXED",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.U"
-      ]
-    }, {
-      "description": "Section to define the energy as a generalized collective variable.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.U",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.WC.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.WC"
-      ]
-    }, {
-      "description": "Section to define the hbond wannier centre as a collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.WC",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_DIAG.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_DIAG"
-      ]
-    }, {
-      "description": "Section to define the distance of an atom from its starting position ((X-X(0))^2+(Y-Y(0))^2+(Z-Z(0))^2) or part of its components as a collective variable.If absolute_position is specified, instead the CV is represented by the instantaneous position of the atom (only available for X, Y or Z components).",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_DIAG",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_OUTERDIAG.POINT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_OUTERDIAG"
-      ]
-    }, {
-      "description": "Section to define the cross term (XA-XA(0))*(XB-XB(0))+(XA-XA(0))*(YB-YB(0)) or part of its components as a collective variable. The final term is given by the product  of the components of A with the components of B.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR.XYZ_OUTERDIAG",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR"
-      ]
-    }, {
-      "description": "This section specifies the nature of the collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COLVAR",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS"
-      ]
-    }, {
-      "description": "The coordinates for simple systems (like the QM ones) xyz format by default. More complex systems should be given with an external pdb file.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.COORD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS"
-      ]
-    }, {
-      "description": "The core coordinates for the shell-model potentials xyz format with an additional column for the index of the corresponding particle",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CORE_COORD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS"
-      ]
-    }, {
-      "description": "The velocities of cores for shell-model potentials, in xyz format",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.CORE_VELOCITY",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS"
-      ]
-    }, {
-      "description": "Section used to specify a general basis set for QM calculations.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.BASIS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "alpha spin",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.BS.ALPHA",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.BS"
-      ]
-    }, {
-      "description": "beta spin",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.BS.BETA",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.BS"
-      ]
-    }, {
-      "description": "Define the required atomic orbital occupation assigned in initialization of the density matrix, by adding or subtracting electrons from specific angular momentum channels. It works only with GUESS ATOMIC.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.BS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "Enforce and control a special (initial) orbital occupation. Note, this feature works only for the methods MULLIKEN and LOWDIN. It should only be used to prepare an initial configuration. An inadequate parameter choice can easily inhibit SCF convergence.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U.ENFORCE_OCCUPATION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U"
-      ]
-    }, {
-      "description": "Define the parameters for a DFT+U run",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "Section used to specify a geminal basis set for QM calculations.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.GEMINAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "Section used to specify KG Potentials.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.KG_POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "Section used to specify Potentials.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND.POTENTIAL",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND"
-      ]
-    }, {
-      "description": "The description of the kind of the atoms (mostly for QM)",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.KIND",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS"
-      ]
-    }, {
-      "description": "Specifies the dipoles of the particles.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.MULTIPOLES.DIPOLES",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.MULTIPOLES"
-      ]
-    }, {
-      "description": "Specifies the quadrupoles of the particles.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.MULTIPOLES.QUADRUPOLES",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.MULTIPOLES"
-      ]
-    }, {
-      "description": "Specifies the dipoles and quadrupoles for particles.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.MULTIPOLES",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS"
-      ]
-    }, {
-      "description": "Information to initialize the parallel random number generator streams",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.RNG_INIT",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS"
-      ]
-    }, {
-      "description": "The shell coordinates for the shell-model potentials xyz format with an additional column for the index of the corresponding particle",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.SHELL_COORD",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS"
-      ]
-    }, {
-      "description": "The velocities of shells for shell-model potentials, in xyz format",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.SHELL_VELOCITY",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS"
-      ]
-    }, {
-      "description": "Allows centering the coordinates of the system in the box. The centering point can be defined by the user.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.CENTER_COORDINATES",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "controls the dumping of the PDB at the starting geometry",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PDB",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "controls the dumping of the PSF connectivity",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.DUMP_PSF",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "Speficy bonds (via atom kinds) for fine tuning of 1-2 exclusion lists. If this section is not present the 1-2 exclusion is applied to all bond kinds. When this section is present the 1-2 exclusion is applied ONLY to the bonds defined herein. This section allows ONLY fine tuning of 1-2 interactions.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.EXCLUDE_EI_LIST",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "Speficy bonds (via atom kinds) for fine tuning of 1-2 exclusion lists. If this section is not present the 1-2 exclusion is applied to all bond kinds. When this section is present the 1-2 exclusion is applied ONLY to the bonds defined herein. This section allows ONLY fine tuning of 1-2 interactions.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.EXCLUDE_VDW_LIST",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "Section used to add/remove angles in the connectivity. Useful for systems with a complex connectivity, difficult to find out automatically.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.ANGLE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE"
-      ]
-    }, {
-      "description": "Section used to add/remove  bonds in the connectivity. Useful for systems with a complex connectivity, difficult to find out automatically.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.BOND",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE"
-      ]
-    }, {
-      "description": "Section used to add/remove improper in the connectivity. Useful for systems with a complex connectivity, difficult to find out automatically.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.IMPROPER",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE"
-      ]
-    }, {
-      "description": " This section specifies the  atoms that one considers isolated. Useful when present  ions in solution.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.ISOLATED_ATOMS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE"
-      ]
-    }, {
-      "description": "This section specifies the input parameters for the construction of neighbor lists.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.NEIGHBOR_LISTS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE"
-      ]
-    }, {
-      "description": "Section used to add/remove torsion in the connectivity. Useful for systems with a complex connectivity, difficult to find out automatically.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE.TORSION",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE"
-      ]
-    }, {
-      "description": "Setup of keywords controlling the generation of the connectivity",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.GENERATE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "Defines new angles",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MERGE_MOLECULES.ANGLES",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MERGE_MOLECULES"
-      ]
-    }, {
-      "description": "Defines new bonds",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MERGE_MOLECULES.BONDS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MERGE_MOLECULES"
-      ]
-    }, {
-      "description": "Defines new impropers",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MERGE_MOLECULES.IMPROPERS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MERGE_MOLECULES"
-      ]
-    }, {
-      "description": "Defines new torsions",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MERGE_MOLECULES.TORSIONS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MERGE_MOLECULES"
-      ]
-    }, {
-      "description": "Enables the creation of connecting bridges (bonds, angles, torsions, impropers) between the two or more molecules defined with independent connectivity.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MERGE_MOLECULES",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET"
-      ]
-    }, {
-      "description": "Specify information about the connectivity of single molecules",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET.MOLECULE",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET"
-      ]
-    }, {
-      "description": "Specify the connectivity of a full system specifying the connectivity of the fragments of the system.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY.MOL_SET",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY"
-      ]
-    }, {
-      "description": "Section specifying information regarding how to handle the topology for classical runs.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.TOPOLOGY",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS"
-      ]
-    }, {
-      "description": "The velocities for simple systems or the centroid mode in PI runs, xyz format by default",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS.VELOCITY",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL.SUBSYS"
-      ]
-    }, {
-      "description": "a subsystem: coordinates, topology, molecules and cell",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL.SUBSYS",
-      "superNames": [
-        "x_cp2k_section_input_FORCE_EVAL"
-      ]
-    }, {
-      "description": "parameters needed to calculate energy and forces and describe the system you want to analyze.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_FORCE_EVAL",
-      "superNames": [
-        "x_cp2k_section_input"
-      ]
-    }, {
-      "description": "Configuration options for the ACC-Driver.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_GLOBAL.DBCSR.ACC",
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL.DBCSR"
-      ]
-    }, {
-      "description": "Configuration options for the DBCSR library.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_GLOBAL.DBCSR",
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "Configuration options for the full matrices.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_GLOBAL.FM",
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "Configuration options for the machine architecture.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_GLOBAL.MACHINE_ARCH",
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "controls the printing of  initialization controlled by the global section",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_GLOBAL.PROGRAM_RUN_INFO",
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "Controls the printing of the references relevant to the calculations performed",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_GLOBAL.REFERENCES",
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "Controls the printing of the timing report at the end of CP2K execution",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_GLOBAL.TIMINGS",
-      "superNames": [
-        "x_cp2k_section_input_GLOBAL"
-      ]
-    }, {
-      "description": "Section with general information regarding which kind of simulation to perform an parameters for the whole PROGRAM",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_GLOBAL",
-      "superNames": [
-        "x_cp2k_section_input"
-      ]
-    }, {
-      "description": "Controls the printing of the BAND banner",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.BAND.BANNER",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND"
-      ]
-    }, {
-      "description": "Controls parameters for CI-NEB type calculation only.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.BAND.CI_NEB",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND"
-      ]
-    }, {
-      "description": "Setup parameters to control the convergence criteria for BAND",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.BAND.CONVERGENCE_CONTROL",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND"
-      ]
-    }, {
-      "description": "Controls the printing of the convergence criteria during a BAND run",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.BAND.CONVERGENCE_INFO",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND"
-      ]
-    }, {
-      "description": "Controls the printing of the ENER file in a BAND run",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.BAND.ENERGY",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND"
-      ]
-    }, {
-      "description": "Controls the printing of diis info during a BAND run",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.DIIS.DIIS_INFO",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.DIIS"
-      ]
-    }, {
-      "description": "Activate the DIIS based optimization procedure for BAND",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.DIIS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND"
-      ]
-    }, {
-      "description": "Setup parameters to control the temperature during a BAND MD run.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.MD.TEMP_CONTROL",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.MD"
-      ]
-    }, {
-      "description": "Setup parameters to control the velocity during a BAND MD run.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.MD.VEL_CONTROL",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.MD"
-      ]
-    }, {
-      "description": "Activate the MD based optimization procedure for BAND",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND.MD",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND"
-      ]
-    }, {
-      "description": "Specify the optimization method for the band",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.BAND.OPTIMIZE_BAND",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND"
-      ]
-    }, {
-      "description": "Controls the printing basic info about the BAND run",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.BAND.PROGRAM_RUN_INFO",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND"
-      ]
-    }, {
-      "description": "The positions for BAND used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.BAND.REPLICA.COORD",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.REPLICA"
-      ]
-    }, {
-      "description": "The velocities for BAND used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.BAND.REPLICA.VELOCITY",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND.REPLICA"
-      ]
-    }, {
-      "description": "Controls the printing of each replica info during a BAND run",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.BAND.REPLICA_INFO",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND"
-      ]
-    }, {
-      "description": "Specify coordinates and velocities (possibly) of the replica",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.BAND.REPLICA",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND"
-      ]
-    }, {
-      "description": "Controls parameters for String Method type calculation only.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.BAND.STRING_METHOD",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.BAND"
-      ]
-    }, {
-      "description": "The section that controls a BAND run",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.BAND",
-      "superNames": [
-        "x_cp2k_section_input_MOTION"
-      ]
-    }, {
-      "description": "Controls the printing of Hessian Restart file",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CELL_OPT.BFGS.RESTART",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.BFGS"
-      ]
-    }, {
-      "description": "Provides parameters to tune the BFGS optimization",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CELL_OPT.BFGS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT"
-      ]
-    }, {
-      "description": "Provides parameters to tune the line search for the two point based line search.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CELL_OPT.CG.LINE_SEARCH.2PNT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.CG.LINE_SEARCH"
-      ]
-    }, {
-      "description": "Provides parameters to tune the line search for the gold search.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CELL_OPT.CG.LINE_SEARCH.GOLD",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.CG.LINE_SEARCH"
-      ]
-    }, {
-      "description": "Provides parameters to tune the line search during the conjugate gradient optimization",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CELL_OPT.CG.LINE_SEARCH",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT.CG"
-      ]
-    }, {
-      "description": "Provides parameters to tune the conjugate gradient optimization",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CELL_OPT.CG",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT"
-      ]
-    }, {
-      "description": "Provides parameters to tune the limited memory BFGS (LBFGS) optimization",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CELL_OPT.LBFGS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CELL_OPT"
-      ]
-    }, {
-      "description": "This section sets the environment for the optimization of the simulation cell. Two possible schemes are available: (1) Zero temperature optimization;  (2) Finite temperature optimization.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CELL_OPT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION"
-      ]
-    }, {
-      "description": "Activate and specify information on restraint instead of constraint",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CONSTRAINT.COLLECTIVE.RESTRAINT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.COLLECTIVE"
-      ]
-    }, {
-      "description": "Used to constraint collective (general) degrees of freedom, writing langrangian multipliers to file.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CONSTRAINT.COLLECTIVE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT"
-      ]
-    }, {
-      "description": "Specify restart position only for COLVAR restraints.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CONSTRAINT.COLVAR_RESTART",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT"
-      ]
-    }, {
-      "description": "Prints information about iterative constraints solutions",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CONSTRAINT.CONSTRAINT_INFO",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT"
-      ]
-    }, {
-      "description": "Specify restart position only for FIXED_ATOMS restraints.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CONSTRAINT.FIX_ATOM_RESTART",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT"
-      ]
-    }, {
-      "description": "Activate and specify information on restraint instead of constraint",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CONSTRAINT.FIXED_ATOMS.RESTRAINT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.FIXED_ATOMS"
-      ]
-    }, {
-      "description": "This section is used to constraint the overall atomic position (X,Y,Z). In case a restraint is specified the value of the TARGET is considered to be the value of the coordinates at the beginning of the run or alternatively the corresponding value in the section: FIX_ATOM_RESTART.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CONSTRAINT.FIXED_ATOMS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT"
-      ]
-    }, {
-      "description": "Activate and specify information on restraint instead of constraint",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CONSTRAINT.G3X3.RESTRAINT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.G3X3"
-      ]
-    }, {
-      "description": "This section is used to set 3x3 (3 atoms and 3 distances) constraints.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CONSTRAINT.G3X3",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT"
-      ]
-    }, {
-      "description": "Activate and specify information on restraint instead of constraint",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CONSTRAINT.G4X6.RESTRAINT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.G4X6"
-      ]
-    }, {
-      "description": "This section is used to set 4x6 (4 atoms and 6 distances) constraints.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CONSTRAINT.G4X6",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT"
-      ]
-    }, {
-      "description": "Activate and specify information on restraint instead of constraint",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CONSTRAINT.HBONDS.RESTRAINT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.HBONDS"
-      ]
-    }, {
-      "description": "This section is used to set bonds constraints involving Hydrogen atoms",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CONSTRAINT.HBONDS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT"
-      ]
-    }, {
-      "description": "Prints out the lagrange multipliers of the specified constraints during an MD.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CONSTRAINT.LAGRANGE_MULTIPLIERS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT"
-      ]
-    }, {
-      "description": "Activate and specify information on restraint instead of constraint",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CONSTRAINT.VIRTUAL_SITE.RESTRAINT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT.VIRTUAL_SITE"
-      ]
-    }, {
-      "description": "This section is used to set a virtual interaction-site constraint.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CONSTRAINT.VIRTUAL_SITE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.CONSTRAINT"
-      ]
-    }, {
-      "description": "Section specifying information regarding how to impose constraints on the system.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.CONSTRAINT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION"
-      ]
-    }, {
-      "description": "This section defines the parameters needed to run in i-PI driver mode.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.DRIVER",
-      "superNames": [
-        "x_cp2k_section_input_MOTION"
-      ]
-    }, {
-      "description": "Controls the printing of FP info at startup",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING.CONTROL",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING"
-      ]
-    }, {
-      "description": "Controls the printing of FP info during flexible partitioning simulations.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING.WEIGHTS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING"
-      ]
-    }, {
-      "description": "This section sets up flexible_partitioning",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FLEXIBLE_PARTITIONING",
-      "superNames": [
-        "x_cp2k_section_input_MOTION"
-      ]
-    }, {
-      "description": "Controls the calculation of delta free energies with the alchemical change method.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY.ALCHEMICAL_CHANGE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY"
-      ]
-    }, {
-      "description": "Controls the printing of basic and summary information during the Free Energy calculation",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY.FREE_ENERGY_INFO",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY"
-      ]
-    }, {
-      "description": "Colvar force within an extended Lagrangian formalism.Used for RESTART.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.EXT_LAGRANGE_FS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "Colvar position within an extended Lagrangian formalism.Used for RESTART.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.EXT_LAGRANGE_SS0",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "Colvar Theta within an extended Lagrangian formalism.Used for RESTART.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.EXT_LAGRANGE_SS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "Colvar velocities within an extended Lagrangian formalism.Used for RESTART.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.EXT_LAGRANGE_VVP",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "Parameters controlling the gaussian wall.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL.GAUSSIAN",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL"
-      ]
-    }, {
-      "description": "Parameters controlling the quadratic wall",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL.QUADRATIC",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL"
-      ]
-    }, {
-      "description": "Parameters controlling the quartic wall",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL.QUARTIC",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL"
-      ]
-    }, {
-      "description": "Parameters controlling the reflective wall",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL.REFLECTIVE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL"
-      ]
-    }, {
-      "description": "Controls the activation of walls on COLVAR during a metadynamic run.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR.WALL",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR"
-      ]
-    }, {
-      "description": "This section specify the nature of the collective variables.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.METAVAR",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "Specify the basename for the NUMBER_OF_WALKERS files used to communicate between the walkers. Absolute path can be input as well together with the filename. One file will be created for each spawned hill.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.MULTIPLE_WALKERS.WALKERS_FILE_NAME",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.MULTIPLE_WALKERS"
-      ]
-    }, {
-      "description": "Enables and configures the metadynamics using multiple walkers.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.MULTIPLE_WALKERS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "The height of the spawned hills during metadynamics.Used for RESTART.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.SPAWNED_HILLS_HEIGHT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "The inverse of the DELTA_T parameter used for Well-Tempered metadynamics.Used for RESTART.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.SPAWNED_HILLS_INVDT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "The position of the spawned hills during metadynamics.Used for RESTART.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.SPAWNED_HILLS_POS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "The scales of the spawned hills during metadynamics.Used for RESTART. When a scale is zero in one or more directions, the Gaussian hill is assumed to be infinitely wide in those directions. The latter can be used to combine spawned hills from multiple 1D metadynamics runs in one multidimensional metadynamics run.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN.SPAWNED_HILLS_SCALE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN"
-      ]
-    }, {
-      "description": "This section sets parameters to set up a calculation of metadynamics.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY.METADYN",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY"
-      ]
-    }, {
-      "description": "This section specify parameters controlling the convergence of the free energy.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY.UMBRELLA_INTEGRATION.CONVERGENCE_CONTROL",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.UMBRELLA_INTEGRATION"
-      ]
-    }, {
-      "description": "This section specify the nature of the collective variables used in computing the free energy.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY.UMBRELLA_INTEGRATION.UVAR",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY.UMBRELLA_INTEGRATION"
-      ]
-    }, {
-      "description": "Controls the calculation of free energy derivatives with the umbrella integration method.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY.UMBRELLA_INTEGRATION",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.FREE_ENERGY"
-      ]
-    }, {
-      "description": "Controls the calculation of free energy and free energy derivatives with different possible methods",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.FREE_ENERGY",
-      "superNames": [
-        "x_cp2k_section_input_MOTION"
-      ]
-    }, {
-      "description": "Controls the printing of Hessian Restart file",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.GEO_OPT.BFGS.RESTART",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.BFGS"
-      ]
-    }, {
-      "description": "Provides parameters to tune the BFGS optimization",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.GEO_OPT.BFGS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT"
-      ]
-    }, {
-      "description": "Provides parameters to tune the line search for the two point based line search.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.GEO_OPT.CG.LINE_SEARCH.2PNT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.CG.LINE_SEARCH"
-      ]
-    }, {
-      "description": "Provides parameters to tune the line search for the gold search.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.GEO_OPT.CG.LINE_SEARCH.GOLD",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.CG.LINE_SEARCH"
-      ]
-    }, {
-      "description": "Provides parameters to tune the line search during the conjugate gradient optimization",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.GEO_OPT.CG.LINE_SEARCH",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.CG"
-      ]
-    }, {
-      "description": "Provides parameters to tune the conjugate gradient optimization",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.GEO_OPT.CG",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT"
-      ]
-    }, {
-      "description": "Provides parameters to tune the limited memory BFGS (LBFGS) optimization",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.GEO_OPT.LBFGS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT"
-      ]
-    }, {
-      "description": "Specifies the initial dimer vector (used frequently to restart DIMER calculations). If not provided the starting orientation of the dimer is chosen randomly.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.DIMER_VECTOR",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER"
-      ]
-    }, {
-      "description": "Controls the printing of Hessian Restart file",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS.RESTART",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS"
-      ]
-    }, {
-      "description": "Provides parameters to tune the BFGS optimization",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.BFGS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT"
-      ]
-    }, {
-      "description": "Provides parameters to tune the line search for the two point based line search.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG.LINE_SEARCH.2PNT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG.LINE_SEARCH"
-      ]
-    }, {
-      "description": "Provides parameters to tune the line search for the gold search.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG.LINE_SEARCH.GOLD",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG.LINE_SEARCH"
-      ]
-    }, {
-      "description": "Provides parameters to tune the line search during the conjugate gradient optimization",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG.LINE_SEARCH",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG"
-      ]
-    }, {
-      "description": "Provides parameters to tune the conjugate gradient optimization",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.CG",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT"
-      ]
-    }, {
-      "description": "Provides parameters to tune the limited memory BFGS (LBFGS) optimization",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT.LBFGS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT"
-      ]
-    }, {
-      "description": "This section sets the environment for the optimization of the rotation of the Dimer.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER.ROT_OPT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER"
-      ]
-    }, {
-      "description": "Specifies parameters for Dimer Method",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE.DIMER",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE"
-      ]
-    }, {
-      "description": "Specifies parameters to perform a transition state search",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.GEO_OPT.TRANSITION_STATE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.GEO_OPT"
-      ]
-    }, {
-      "description": "This section sets the environment of the geometry optimizer.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.GEO_OPT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION"
-      ]
-    }, {
-      "description": "Parameters for Aggregation Volume Bias Monte Carlo (AVBMC) which explores cluster formation and destruction. Chen and Siepmann, J. Phys. Chem. B 105, 11275-11282 (2001).",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MC.AVBMC",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "Maximum displacements for any move that is performed on each simulation box.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MC.MAX_DISPLACEMENTS.BOX_DISPLACEMENTS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MAX_DISPLACEMENTS"
-      ]
-    }, {
-      "description": "Maximum displacements for every move type that requires a value for each molecular type in the simulation.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MC.MAX_DISPLACEMENTS.MOL_DISPLACEMENTS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MAX_DISPLACEMENTS"
-      ]
-    }, {
-      "description": "The maximum displacements for all attempted moves.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MC.MAX_DISPLACEMENTS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "Probabilities of attempting various moves types on the box.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MC.MOVE_PROBABILITIES.BOX_PROBABILITIES",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MOVE_PROBABILITIES"
-      ]
-    }, {
-      "description": "Probabilities of attempting various moves types on the various molecular types present in the simulation.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MC.MOVE_PROBABILITIES.MOL_PROBABILITIES",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC.MOVE_PROBABILITIES"
-      ]
-    }, {
-      "description": "Parameters for fraction of moves performed for each move type.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MC.MOVE_PROBABILITIES",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "Frequency for updating move maximum displacements.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MC.MOVE_UPDATES",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MC"
-      ]
-    }, {
-      "description": "This section sets parameters to set up a MonteCarlo calculation.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MC",
-      "superNames": [
-        "x_cp2k_section_input_MOTION"
-      ]
-    }, {
-      "description": "This section provides the possibility to define arbitrary region  for the fast thermostat.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.DEFINE_REGION",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST"
-      ]
-    }, {
-      "description": "The positions for NOSE HOOVER used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE.COORD",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE"
-      ]
-    }, {
-      "description": "The forces for NOSE HOOVER used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE.FORCE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE"
-      ]
-    }, {
-      "description": "The masses for NOSE HOOVER used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE.MASS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE"
-      ]
-    }, {
-      "description": "The velocities for NOSE HOOVER used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE.VELOCITY",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE"
-      ]
-    }, {
-      "description": "paramameters of the Nose Hoover thermostat chain",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST.NOSE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST"
-      ]
-    }, {
-      "description": "Specify thermostat type and parameters controlling the thermostat.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_FAST",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS"
-      ]
-    }, {
-      "description": "This section provides the possibility to define arbitrary region  for the slow thermostat.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.DEFINE_REGION",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW"
-      ]
-    }, {
-      "description": "The positions for NOSE HOOVER used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE.COORD",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE"
-      ]
-    }, {
-      "description": "The forces for NOSE HOOVER used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE.FORCE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE"
-      ]
-    }, {
-      "description": "The masses for NOSE HOOVER used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE.MASS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE"
-      ]
-    }, {
-      "description": "The velocities for NOSE HOOVER used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE.VELOCITY",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE"
-      ]
-    }, {
-      "description": "paramameters of the Nose Hoover thermostat chain",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW.NOSE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW"
-      ]
-    }, {
-      "description": "Specify thermostat type and parameters controlling the thermostat.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS.THERMOSTAT_SLOW",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS"
-      ]
-    }, {
-      "description": "Parameters used in canonical adiabatic free energy sampling (CAFES).",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.ADIABATIC_DYNAMICS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "Controls the output the averaged quantities",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.AVERAGES.PRINT_AVERAGES",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES"
-      ]
-    }, {
-      "description": "Stores information for restarting averages.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.AVERAGES.RESTART_AVERAGES",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.AVERAGES"
-      ]
-    }, {
-      "description": "Controls the calculation of the averages during an MD run.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.AVERAGES",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "The masses for BAROSTAT used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.BAROSTAT.MASS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT"
-      ]
-    }, {
-      "description": "Information to initialize the Ad-Langevin thermostat DOF CHI",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.AD_LANGEVIN.CHI",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.AD_LANGEVIN"
-      ]
-    }, {
-      "description": "Information to initialize the Ad-Langevin thermostat DOF MASS",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.AD_LANGEVIN.MASS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.AD_LANGEVIN"
-      ]
-    }, {
-      "description": "Parameters of the adaptive-Langevin thermostat.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.AD_LANGEVIN",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT"
-      ]
-    }, {
-      "description": "Information to initialize the parallel random number generator streams",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.CSVR.RNG_INIT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.CSVR"
-      ]
-    }, {
-      "description": "Information to initialize the CSVR thermostat energy.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.CSVR.THERMOSTAT_ENERGY",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.CSVR"
-      ]
-    }, {
-      "description": "Parameters of the canonical sampling through velocity rescaling thermostat.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.CSVR",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT"
-      ]
-    }, {
-      "description": "Information to initialize the parallel random number generator streams",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.GLE.RNG_INIT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.GLE"
-      ]
-    }, {
-      "description": "The s variable for GLE used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.GLE.S",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.GLE"
-      ]
-    }, {
-      "description": "Information to initialize the CSVR thermostat energy.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.GLE.THERMOSTAT_ENERGY",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.GLE"
-      ]
-    }, {
-      "description": "paramameters of the gle thermostat. This section can be generated  from https://epfl-cosmo.github.io/gle4md/index.html?page=matrix",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.GLE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT"
-      ]
-    }, {
-      "description": "The positions for NOSE HOOVER used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE.COORD",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "The forces for NOSE HOOVER used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE.FORCE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "The masses for NOSE HOOVER used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE.MASS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "The velocities for NOSE HOOVER used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE.VELOCITY",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "paramameters of the Nose Hoover thermostat chain",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT.NOSE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT"
-      ]
-    }, {
-      "description": "Specify thermostat type and parameters controlling the thermostat.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.BAROSTAT.THERMOSTAT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT"
-      ]
-    }, {
-      "description": "The velocities for BAROSTAT used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.BAROSTAT.VELOCITY",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.BAROSTAT"
-      ]
-    }, {
-      "description": "Parameters of barostat.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.BAROSTAT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "Defines a list of atoms for which the initial velocities are modified",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.CASCADE.ATOM_LIST",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.CASCADE"
-      ]
-    }, {
-      "description": "Defines the parameters for the setup of a cascade simulation.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.CASCADE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "Controls the set of parameters to run a Langevin MD. The integrator used follows that given in the article by Ricci et al. The user can define regions in the system where the atoms inside undergoes Langevin MD, while those outside the regions undergoes NVE Born Oppenheimer MD. To define the regions, the user should use THERMAL_REGION subsection of MOTION%MD. The theory for Langevin MD involving sub-regions can be found in articles by Kantorovitch et al. All the references can be found in the links below.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.LANGEVIN",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "Parameters for Multi-Scale Shock Technique (MSST) which simulate the effect of a steady planar shock on a unit cell. Reed et. al. Physical Review Letters 90, 235503 (2003).",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.MSST",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "This section provides the possibility to define arbitrary region  for the MSD calculation.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.REFTRAJ.MSD.DEFINE_REGION",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.REFTRAJ.MSD"
-      ]
-    }, {
-      "description": "Loads an external trajectory file and performs analysis on the loaded snapshots.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.REFTRAJ.MSD",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.REFTRAJ"
-      ]
-    }, {
-      "description": "Loads an external trajectory file and performs analysis on the loaded snapshots.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.REFTRAJ",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "Multiple timestep integration based on RESPA (implemented for NVE only). RESPA exploits multiple force_eval. In this case the order of the force_eval maps  the order of the respa shells from the slowest to the fastest force evaluation. If force_evals share the same subsys, it's enough then to specify the  subsys in the force_eval corresponding at the first index in the multiple_force_eval list. Can be used to speedup classical and ab initio MD simulations.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.RESPA",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "Information to initialize the Ad-Langevin thermostat DOF CHI",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.AD_LANGEVIN.CHI",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.AD_LANGEVIN"
-      ]
-    }, {
-      "description": "Information to initialize the Ad-Langevin thermostat DOF MASS",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.AD_LANGEVIN.MASS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.AD_LANGEVIN"
-      ]
-    }, {
-      "description": "Parameters of the adaptive-Langevin thermostat.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.AD_LANGEVIN",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT"
-      ]
-    }, {
-      "description": "Information to initialize the parallel random number generator streams",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.CSVR.RNG_INIT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.CSVR"
-      ]
-    }, {
-      "description": "Information to initialize the CSVR thermostat energy.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.CSVR.THERMOSTAT_ENERGY",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.CSVR"
-      ]
-    }, {
-      "description": "Parameters of the canonical sampling through velocity rescaling thermostat.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.CSVR",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT"
-      ]
-    }, {
-      "description": "This section provides the possibility to define arbitrary region  for the thermostat.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.DEFINE_REGION",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT"
-      ]
-    }, {
-      "description": "Information to initialize the parallel random number generator streams",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.GLE.RNG_INIT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.GLE"
-      ]
-    }, {
-      "description": "The s variable for GLE used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.GLE.S",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.GLE"
-      ]
-    }, {
-      "description": "Information to initialize the CSVR thermostat energy.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.GLE.THERMOSTAT_ENERGY",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.GLE"
-      ]
-    }, {
-      "description": "paramameters of the gle thermostat. This section can be generated  from https://epfl-cosmo.github.io/gle4md/index.html?page=matrix",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.GLE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT"
-      ]
-    }, {
-      "description": "The positions for NOSE HOOVER used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.NOSE.COORD",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "The forces for NOSE HOOVER used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.NOSE.FORCE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "The masses for NOSE HOOVER used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.NOSE.MASS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "The velocities for NOSE HOOVER used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.NOSE.VELOCITY",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "paramameters of the Nose Hoover thermostat chain",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT.NOSE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT"
-      ]
-    }, {
-      "description": "Specify thermostat type and parameters controlling the thermostat.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.SHELL.THERMOSTAT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.SHELL"
-      ]
-    }, {
-      "description": "Parameters of shell model in adiabatic dynamics.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.SHELL",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "This section provides the possibility to define arbitrary region",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.THERMAL_REGION.DEFINE_REGION",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMAL_REGION"
-      ]
-    }, {
-      "description": "Define regions where different initialization and control of the temperature is used. When MOTION%MD%ENSEMBLE is set to LANGEVIN, this section controls if the atoms defined inside and outside the thermal regions should undergo Langevin MD or NVE Born-Oppenheimer MD. The theory behind Langevin MD using different regions can be found in articles by Kantorovitch et al. listed below.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.THERMAL_REGION",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "Information to initialize the Ad-Langevin thermostat DOF CHI",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.THERMOSTAT.AD_LANGEVIN.CHI",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.AD_LANGEVIN"
-      ]
-    }, {
-      "description": "Information to initialize the Ad-Langevin thermostat DOF MASS",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.THERMOSTAT.AD_LANGEVIN.MASS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.AD_LANGEVIN"
-      ]
-    }, {
-      "description": "Parameters of the adaptive-Langevin thermostat.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.THERMOSTAT.AD_LANGEVIN",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT"
-      ]
-    }, {
-      "description": "Information to initialize the parallel random number generator streams",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.THERMOSTAT.CSVR.RNG_INIT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.CSVR"
-      ]
-    }, {
-      "description": "Information to initialize the CSVR thermostat energy.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.THERMOSTAT.CSVR.THERMOSTAT_ENERGY",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.CSVR"
-      ]
-    }, {
-      "description": "Parameters of the canonical sampling through velocity rescaling thermostat.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.THERMOSTAT.CSVR",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT"
-      ]
-    }, {
-      "description": "This section provides the possibility to define arbitrary region  for the thermostat.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.THERMOSTAT.DEFINE_REGION",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT"
-      ]
-    }, {
-      "description": "Information to initialize the parallel random number generator streams",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.THERMOSTAT.GLE.RNG_INIT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.GLE"
-      ]
-    }, {
-      "description": "The s variable for GLE used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.THERMOSTAT.GLE.S",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.GLE"
-      ]
-    }, {
-      "description": "Information to initialize the CSVR thermostat energy.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.THERMOSTAT.GLE.THERMOSTAT_ENERGY",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.GLE"
-      ]
-    }, {
-      "description": "paramameters of the gle thermostat. This section can be generated  from https://epfl-cosmo.github.io/gle4md/index.html?page=matrix",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.THERMOSTAT.GLE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT"
-      ]
-    }, {
-      "description": "The positions for NOSE HOOVER used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.THERMOSTAT.NOSE.COORD",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "The forces for NOSE HOOVER used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.THERMOSTAT.NOSE.FORCE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "The masses for NOSE HOOVER used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.THERMOSTAT.NOSE.MASS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "The velocities for NOSE HOOVER used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.THERMOSTAT.NOSE.VELOCITY",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT.NOSE"
-      ]
-    }, {
-      "description": "paramameters of the Nose Hoover thermostat chain",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.THERMOSTAT.NOSE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD.THERMOSTAT"
-      ]
-    }, {
-      "description": "Specify thermostat type and parameters controlling the thermostat.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.THERMOSTAT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "A method to initialize the velocities along low-curvature directions in order to favors MD trajectories to cross rapidly over small energy barriers into neighboring basins. In each iteration the forces are calculated at a point y, which is slightly displaced from the current positions x in the direction of the original velocities v. The velocities are then updated with the force component F_t, which is perpendicular to N. N = v / |v|;  y = x + delta * N;  F_t = F(y) - 〈 F(y) | N 〉 * N; v' = v + alpha * F_t",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD.VELOCITY_SOFTENING",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.MD"
-      ]
-    }, {
-      "description": "This section defines the whole set of parameters needed perform an MD run.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.MD",
-      "superNames": [
-        "x_cp2k_section_input_MOTION"
-      ]
-    }, {
-      "description": "The positions for BEADS used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT.BEADS.COORD",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.BEADS"
-      ]
-    }, {
-      "description": "The velocities for BEADS used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT.BEADS.VELOCITY",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.BEADS"
-      ]
-    }, {
-      "description": "Sets positions and velocities of the beads",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT.BEADS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT"
-      ]
-    }, {
-      "description": "Information to initialize the parallel random number generator streams",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT.GLE.RNG_INIT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.GLE"
-      ]
-    }, {
-      "description": "The s variable for GLE used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT.GLE.S",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.GLE"
-      ]
-    }, {
-      "description": "Information to initialize the CSVR thermostat energy.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT.GLE.THERMOSTAT_ENERGY",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.GLE"
-      ]
-    }, {
-      "description": "paramameters of the gle thermostat. This section can be generated  from https://epfl-cosmo.github.io/gle4md/index.html?page=matrix",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT.GLE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT"
-      ]
-    }, {
-      "description": "The positions for HELIUM used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT.HELIUM.COORD",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "Forces exerted by the helium on the solute system (used for restarts)",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT.HELIUM.FORCE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "Permutation cycle length sampling settings",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT.HELIUM.M-SAMPLING",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "Permutation state used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT.HELIUM.PERM",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "Radial distribution function generation settings",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT.HELIUM.RDF",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "Density data used for restarts",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT.HELIUM.RHO.CUBE_DATA",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM.RHO"
-      ]
-    }, {
-      "description": "Density distribution settings",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT.HELIUM.RHO",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "Random number generator state for all processors",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT.HELIUM.RNG_STATE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.HELIUM"
-      ]
-    }, {
-      "description": "The section that controls optional helium solvent environment (highly experimental, not for general use yet)",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT.HELIUM",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT"
-      ]
-    }, {
-      "description": "Controls the initialization if the beads are not present",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT.INIT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT"
-      ]
-    }, {
-      "description": "Controls the normal mode transformation",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT.NORMALMODE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT"
-      ]
-    }, {
-      "description": "The positions for NOSE used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT.NOSE.COORD",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.NOSE"
-      ]
-    }, {
-      "description": "The velocities for NOSE used for restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT.NOSE.VELOCITY",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT.NOSE"
-      ]
-    }, {
-      "description": "Controls the Nose-Hoover thermostats",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT.NOSE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT"
-      ]
-    }, {
-      "description": "The section that controls the staging transformation",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT.STAGING",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PINT"
-      ]
-    }, {
-      "description": "The section that controls a path integral run",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PINT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.CELL.EACH",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CELL"
-      ]
-    }, {
-      "description": "Controls the output of the simulation cell. For later analysis of the trajectory it is recommendable that the frequency of printing is the same as the one used for the trajectory file.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.CELL",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.CORE_FORCES.EACH",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CORE_FORCES"
-      ]
-    }, {
-      "description": "controls the output of the forces on cores when shell-model is used",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.CORE_FORCES",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.CORE_TRAJECTORY.EACH",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CORE_TRAJECTORY"
-      ]
-    }, {
-      "description": "Controls the output of the trajectory of cores when the shell-model is used",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.CORE_TRAJECTORY",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.CORE_VELOCITIES.EACH",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.CORE_VELOCITIES"
-      ]
-    }, {
-      "description": "controls the output of the velocities of cores when the shell model is used",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.CORE_VELOCITIES",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.FORCE_MIXING_LABELS.EACH",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.FORCE_MIXING_LABELS"
-      ]
-    }, {
-      "description": "Controls the output of the force mixing (FORCE_EVAL&QMMM&FORCE_MIXING) labels",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.FORCE_MIXING_LABELS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.FORCES.EACH",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.FORCES"
-      ]
-    }, {
-      "description": "Controls the output of the forces",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.FORCES",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.MIXED_ENERGIES.EACH",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.MIXED_ENERGIES"
-      ]
-    }, {
-      "description": "Controls the output of the energies of the tworegular FORCE_EVALS in the MIXED methodprinted is step,time,Etot,E_F1,E_F2,CONS_QNT",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.MIXED_ENERGIES",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.RESTART.EACH",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.RESTART"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.RESTART_HISTORY.EACH",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.RESTART_HISTORY"
-      ]
-    }, {
-      "description": "Dumps unique restart files during the run keeping all of them.Most useful if recovery is needed at a later point.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.RESTART_HISTORY",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT"
-      ]
-    }, {
-      "description": "Controls the dumping of the restart file during runs. By default keeps a short history of three restarts. See also RESTART_HISTORY",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.RESTART",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.SHELL_FORCES.EACH",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_FORCES"
-      ]
-    }, {
-      "description": "controls the output of the forces on shells when shell-model is used",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.SHELL_FORCES",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.SHELL_TRAJECTORY.EACH",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_TRAJECTORY"
-      ]
-    }, {
-      "description": "Controls the output of the trajectory of shells when the shell-model is used",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.SHELL_TRAJECTORY",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES.EACH",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES"
-      ]
-    }, {
-      "description": "Controls the output of the velocities of shells when the shell model is used",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.SHELL_VELOCITIES",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.STRESS.EACH",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRESS"
-      ]
-    }, {
-      "description": "Controls the output of the stress tensor",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.STRESS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA.EACH",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA"
-      ]
-    }, {
-      "description": "Request the printing of special structure data during a structure optimization (in MOTION%PRINT) or when setting up a subsys (in SUBSYS%PRINT).",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.STRUCTURE_DATA",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.TRAJECTORY.EACH",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.TRAJECTORY"
-      ]
-    }, {
-      "description": "Controls the output of the trajectory",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.TRAJECTORY",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.TRANSLATION_VECTOR.EACH",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.TRANSLATION_VECTOR"
-      ]
-    }, {
-      "description": "Dumps the translation vector applied along an MD (if any). Useful for postprocessing of QMMM trajectories in which the QM fragment is continuously centered in the QM box",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.TRANSLATION_VECTOR",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT"
-      ]
-    }, {
-      "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.VELOCITIES.EACH",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT.VELOCITIES"
-      ]
-    }, {
-      "description": "Controls the output of the velocities",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT.VELOCITIES",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.PRINT"
-      ]
-    }, {
-      "description": "Controls the printing properties during an MD run",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.PRINT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION"
-      ]
-    }, {
-      "description": "Controls the printing of Hessian Restart file",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.SHELL_OPT.BFGS.RESTART",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.BFGS"
-      ]
-    }, {
-      "description": "Provides parameters to tune the BFGS optimization",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.SHELL_OPT.BFGS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT"
-      ]
-    }, {
-      "description": "Provides parameters to tune the line search for the two point based line search.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.SHELL_OPT.CG.LINE_SEARCH.2PNT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.CG.LINE_SEARCH"
-      ]
-    }, {
-      "description": "Provides parameters to tune the line search for the gold search.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.SHELL_OPT.CG.LINE_SEARCH.GOLD",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.CG.LINE_SEARCH"
-      ]
-    }, {
-      "description": "Provides parameters to tune the line search during the conjugate gradient optimization",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.SHELL_OPT.CG.LINE_SEARCH",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT.CG"
-      ]
-    }, {
-      "description": "Provides parameters to tune the conjugate gradient optimization",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.SHELL_OPT.CG",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT"
-      ]
-    }, {
-      "description": "Provides parameters to tune the limited memory BFGS (LBFGS) optimization",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.SHELL_OPT.LBFGS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.SHELL_OPT"
-      ]
-    }, {
-      "description": "This section sets the environment for the optimization of the shell-core distances that might turn to be necessary along a MD run using a shell-model potential.  The optimization procedure is activated when at least one of the shell-core pairs becomes too elongated,  i.e. when the assumption of point dipole is not longer valid.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.SHELL_OPT",
-      "superNames": [
-        "x_cp2k_section_input_MOTION"
-      ]
-    }, {
-      "description": "This section specifies the TMC move type, and its properties. Selectable types are: ATOM_TRANS atom translation, MOL_TRANS molecule translation, MOL_ROT molecule rotation, PROT_REORDER proton reordering, PT_SWAP Parallel Tempering swap, VOL_MOVE volume change, ATOM_SWAP swaps two atoms of different type.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.TMC.MOVE_TYPE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "This section specifies the TMC move type, and its properties. Selectable types are: ATOM_TRANS atom translation, MOL_TRANS molecule translation, MOL_ROT molecule rotation, PROT_REORDER proton reordering, PT_SWAP Parallel Tempering swap, VOL_MOVE volume change, ATOM_SWAP swaps two atoms of different type.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.TMC.NMC_MOVES.MOVE_TYPE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.NMC_MOVES"
-      ]
-    }, {
-      "description": "This section specifies the TMC move types, which are performed within the nested Monte Carlo (NMC). thus using the approximate potential.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.TMC.NMC_MOVES",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "This section specifies the charge of the MM atoms",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS.CHARGE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS"
-      ]
-    }, {
-      "description": "This section specifies the charge of the MM atoms",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS_FILES.CHARGE",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS_FILES"
-      ]
-    }, {
-      "description": "Analysing the Markov Chain elments with the specified methods, reading form default or specified files",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS_FILES",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "Analysing the Markov Chain elments with the specified methods",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.TMC.TMC_ANALYSIS",
-      "superNames": [
-        "x_cp2k_section_input_MOTION.TMC"
-      ]
-    }, {
-      "description": "A parallelized MC algorithm, presampling the configurations, espacially the Markov chain elements",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION.TMC",
-      "superNames": [
-        "x_cp2k_section_input_MOTION"
-      ]
-    }, {
-      "description": "This section defines a set of tool connected with the motion of the nuclei.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MOTION",
-      "superNames": [
-        "x_cp2k_section_input"
-      ]
-    }, {
-      "description": "Describes how to handle multiple force_evals.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_MULTIPLE_FORCE_EVALS",
-      "superNames": [
-        "x_cp2k_section_input"
-      ]
-    }, {
-      "description": "specicifies contraints for the exponents to be fitted. Only a single constraint can be applied to an exponent",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_OPTIMIZE_BASIS.FIT_KIND.CONSTRAIN_EXPONENTS",
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS.FIT_KIND"
-      ]
-    }, {
-      "description": "This section can be used to create subsets of a basis  which will be fitted at the same time. This is especially useful if connected bsis sets e.g. TZVP, DZVP, SZV should be fitted.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_OPTIMIZE_BASIS.FIT_KIND.DERIVED_BASIS_SETS",
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS.FIT_KIND"
-      ]
-    }, {
-      "description": "specicifies the atomic kinds to be fitted and the basis sets associated with the kind.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_OPTIMIZE_BASIS.FIT_KIND",
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS"
-      ]
-    }, {
-      "description": "sets the parameters for optimizition, output frequency and restarts",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_OPTIMIZE_BASIS.OPTIMIZATION",
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS"
-      ]
-    }, {
-      "description": "specicifies the location in which the files necessary for fitting procedure are located. Each Training set needs a reptition of this section.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_OPTIMIZE_BASIS.TRAINING_FILES",
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_BASIS"
-      ]
-    }, {
-      "description": "describes a basis optimization job, in which an ADMM like approach is used to find the best exponents and/or coefficients to match a given training set.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_OPTIMIZE_BASIS",
-      "superNames": [
-        "x_cp2k_section_input"
-      ]
-    }, {
-      "description": "A comparison of energies between fit and reference",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING.COMPARE_ENERGIES",
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING"
-      ]
-    }, {
-      "description": "A comparison of forces between fit and reference",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING.COMPARE_FORCES",
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING"
-      ]
-    }, {
-      "description": "Specify the force matching input.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_OPTIMIZE_INPUT.FORCE_MATCHING",
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT"
-      ]
-    }, {
-      "description": "writes a history of the function value and parameters",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_OPTIMIZE_INPUT.HISTORY",
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT"
-      ]
-    }, {
-      "description": "writes an input file that can be used to restart",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_OPTIMIZE_INPUT.RESTART",
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT"
-      ]
-    }, {
-      "description": "Defines initial values for variables and their labels",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_OPTIMIZE_INPUT.VARIABLE",
-      "superNames": [
-        "x_cp2k_section_input_OPTIMIZE_INPUT"
-      ]
-    }, {
-      "description": "describes an input optimization job, in which parameters in input files get optimized.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_OPTIMIZE_INPUT",
-      "superNames": [
-        "x_cp2k_section_input"
-      ]
-    }, {
-      "description": "Section controling the history of visited minima and how minima are recognized at a later point.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_SWARM.GLOBAL_OPT.HISTORY",
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT"
-      ]
-    }, {
-      "description": "Printkey to controll the writting of the minima trajectory. This trajectory contains all encountered local minima.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING.MINIMA_TRAJECTORY",
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING"
-      ]
-    }, {
-      "description": "Section controls Minima Crawling run.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_CRAWLING",
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT"
-      ]
-    }, {
-      "description": "Section controlling the Minima Hopping method.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_SWARM.GLOBAL_OPT.MINIMA_HOPPING",
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT"
-      ]
-    }, {
-      "description": "Printkey to controll the writting of the progress trajectory. This trajectory contains the minima, which are lower in energy than the by then lowerest.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_SWARM.GLOBAL_OPT.PROGRESS_TRAJECTORY",
-      "superNames": [
-        "x_cp2k_section_input_SWARM.GLOBAL_OPT"
-      ]
-    }, {
-      "description": "Section to control global geometry optimizations.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_SWARM.GLOBAL_OPT",
-      "superNames": [
-        "x_cp2k_section_input_SWARM"
-      ]
-    }, {
-      "description": "Section to control swarm runs. The swarm framework provides a common ground for master/worker algorithms.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_SWARM",
-      "superNames": [
-        "x_cp2k_section_input"
-      ]
-    }, {
-      "description": "Benchmark and test the cp_dbcsr routines",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_TEST.CP_DBCSR",
-      "superNames": [
-        "x_cp2k_section_input_TEST"
-      ]
-    }, {
-      "description": "Benchmark and test the cp_fm_gemm routines by multiplying C=A*B",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_TEST.CP_FM_GEMM",
-      "superNames": [
-        "x_cp2k_section_input_TEST"
-      ]
-    }, {
-      "description": "Benchmark and test the eigensolver routines.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_TEST.EIGENSOLVER",
-      "superNames": [
-        "x_cp2k_section_input_TEST"
-      ]
-    }, {
-      "description": "Controls the printing of information regarding the PW and RS grid structures (ONLY for TEST run).",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_TEST.GRID_INFORMATION",
-      "superNames": [
-        "x_cp2k_section_input_TEST"
-      ]
-    }, {
-      "description": "controls the printing of tests output",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_TEST.PROGRAM_RUN_INFO",
-      "superNames": [
-        "x_cp2k_section_input_TEST"
-      ]
-    }, {
-      "description": "Benchmark and test the pw_transfer routines.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_TEST.PW_TRANSFER",
-      "superNames": [
-        "x_cp2k_section_input_TEST"
-      ]
-    }, {
-      "description": "Set options that influence how the realspace grids are being distributed in parallel runs.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_TEST.RS_PW_TRANSFER.RS_GRID",
-      "superNames": [
-        "x_cp2k_section_input_TEST.RS_PW_TRANSFER"
-      ]
-    }, {
-      "description": "Describes how to benchmark the rs_pw_transfer routines.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_TEST.RS_PW_TRANSFER",
-      "superNames": [
-        "x_cp2k_section_input_TEST"
-      ]
-    }, {
-      "description": "Tests to perform on the supported libraries.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_TEST",
-      "superNames": [
-        "x_cp2k_section_input"
-      ]
-    }, {
-      "description": "All parameters needed for the tracking of modes dominated by the motion of selected atoms",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_VIBRATIONAL_ANALYSIS.MODE_SELECTIVE.INVOLVED_ATOMS",
-      "superNames": [
-        "x_cp2k_section_input_VIBRATIONAL_ANALYSIS.MODE_SELECTIVE"
-      ]
-    }, {
-      "description": "All parameters needed for to run a mode selective vibrational analysis",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_VIBRATIONAL_ANALYSIS.MODE_SELECTIVE",
-      "superNames": [
-        "x_cp2k_section_input_VIBRATIONAL_ANALYSIS"
-      ]
-    }, {
-      "description": "Section to setup parameters to perform a Normal Modes analysis.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input_VIBRATIONAL_ANALYSIS",
-      "superNames": [
-        "x_cp2k_section_input"
-      ]
-    }, {
-      "description": "This section contains the explicitly stated keywords, default keywords, and section parameters in the CP2K input file. Only some of the sections that control printing (PRINT, EACH) are supported, because including all of them would double the size of this metadata without adding much useful information. The hidden input keywords starting with a double underscore are not included.",
-      "kindStr": "type_section",
-      "name": "x_cp2k_section_input",
-      "superNames": [
-        "section_run"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/cpmd.general.nomadmetainfo.json b/gulpparser/nomad_meta_info/cpmd.general.nomadmetainfo.json
deleted file mode 100644
index f6c98a83f43b0bc6290bfe7a0e8c1f295c950a81..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/cpmd.general.nomadmetainfo.json
+++ /dev/null
@@ -1,808 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the CPMD parser, all names are expected to start with x_cpmd_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "CPMD run start time and date",
-      "dtypeStr": "C",
-      "name": "x_cpmd_start_datetime",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_start_information"
-      ]
-    }, {
-      "description": "Contains information about the starting conditions for this run",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_start_information",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "CPMD input file name.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_filename",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_start_information"
-      ]
-    }, {
-      "description": "CPMD compilation date.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_compilation_date",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_start_information"
-      ]
-    }, {
-      "description": "The process id for this calculation.",
-      "dtypeStr": "i",
-      "name": "x_cpmd_process_id",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_start_information"
-      ]
-    }, {
-      "description": "The user who launched this calculation.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_run_user_name",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_start_information"
-      ]
-    }, {
-      "description": "The host on which this calculation was made on.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_run_host_name",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_start_information"
-      ]
-    }, {
-      "description": "Contains information about the run type.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_run_type_information",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "The time step for ions.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_time_step_ions",
-      "shape": [],
-      "unit": "s",
-      "superNames": [
-        "x_cpmd_section_run_type_information"
-      ]
-    }, {
-      "description": "The time step for electrons.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_time_step_electrons",
-      "shape": [],
-      "unit": "s",
-      "superNames": [
-        "x_cpmd_section_run_type_information"
-      ]
-    }, {
-      "description": "The geometry optimization method.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_geo_opt_method",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_run_type_information"
-      ]
-    }, {
-      "description": "Contains information about the exchange-correlation functional.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_xc_information",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Contains information about the system.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_system_information",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Contains information about the pseudopotentials.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_pseudopotential_information",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Contains information about the atomic kinds present in the calculation.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_atom_kinds",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Contains information about one atomic kind.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_atom_kind",
-      "superNames": [
-        "x_cpmd_section_atom_kinds"
-      ]
-    }, {
-      "description": "The label of the atomic kind.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_atom_kind_label",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_atom_kind"
-      ]
-    }, {
-      "description": "The mass of the atomic kind.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_atom_kind_mass",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_atom_kind"
-      ]
-    }, {
-      "description": "The width of the ionic charge distribution (RAGGIO) of the atomic kind.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_atom_kind_raggio",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_atom_kind"
-      ]
-    }, {
-      "description": "The nonlinear core correction (NLCC) of the atomic kind.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_atom_kind_nlcc",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_atom_kind"
-      ]
-    }, {
-      "description": "The angular part of the pseudopotential for the atomic kind.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_atom_kind_pseudopotential_l",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_atom_kind"
-      ]
-    }, {
-      "description": "The type of the pseudopotential for the atomic kind.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_atom_kind_pseudopotential_type",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_atom_kind"
-      ]
-    }, {
-      "description": "Contains information about the supercell.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_supercell",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "The symmetry of the cell.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_cell_symmetry",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_supercell"
-      ]
-    }, {
-      "description": "The cell lattice constant.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_cell_lattice_constant",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_supercell"
-      ]
-    }, {
-      "description": "The cell volume.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_cell_volume",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_supercell"
-      ]
-    }, {
-      "description": "The cell dimension.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_cell_dimension",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_supercell"
-      ]
-    }, {
-      "description": "Lattice vector A1",
-      "dtypeStr": "C",
-      "name": "x_cpmd_lattice_vector_A1",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_supercell"
-      ]
-    }, {
-      "description": "Lattice vector A2",
-      "dtypeStr": "C",
-      "name": "x_cpmd_lattice_vector_A2",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_supercell"
-      ]
-    }, {
-      "description": "Lattice vector A3",
-      "dtypeStr": "C",
-      "name": "x_cpmd_lattice_vector_A3",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_supercell"
-      ]
-    }, {
-      "description": "Reciprocal lattice vector B1",
-      "dtypeStr": "C",
-      "name": "x_cpmd_reciprocal_lattice_vector_B1",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_supercell"
-      ]
-    }, {
-      "description": "Reciprocal lattice vector B2",
-      "dtypeStr": "C",
-      "name": "x_cpmd_reciprocal_lattice_vector_B2",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_supercell"
-      ]
-    }, {
-      "description": "Reciprocal lattice vector B3",
-      "dtypeStr": "C",
-      "name": "x_cpmd_reciprocal_lattice_vector_B3",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_supercell"
-      ]
-    }, {
-      "description": "Number of points in the real space mesh.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_real_space_mesh",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_supercell"
-      ]
-    }, {
-      "description": "Place wave cutoff energy for wave function.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_wave_function_cutoff",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_supercell"
-      ]
-    }, {
-      "description": "Place wave cutoff energy for density.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_density_cutoff",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_supercell"
-      ]
-    }, {
-      "description": "Number of plane waves for density cutoff.",
-      "dtypeStr": "i",
-      "name": "x_cpmd_number_of_planewaves_density",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_supercell"
-      ]
-    }, {
-      "description": "Number of plane waves for wave_function cutoff.",
-      "dtypeStr": "i",
-      "name": "x_cpmd_number_of_planewaves_wave_function",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_supercell"
-      ]
-    }, {
-      "description": "Contains information about the wave function initialization",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_wave_function_initialization",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Contains information about self-consistent field calculation",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_scf",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Contains information about the self-consistent field iteration within a wavefunction optimization.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_scf_iteration",
-      "superNames": [
-        "x_cpmd_section_scf"
-      ]
-    }, {
-      "description": "The scf step number (NFI).",
-      "dtypeStr": "i",
-      "name": "x_cpmd_scf_nfi",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_scf_iteration"
-      ]
-    }, {
-      "description": "Largest off-diagonal component (GEMAX) during SCF step.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_scf_gemax",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_scf_iteration"
-      ]
-    }, {
-      "description": "Average of the off-diagonal components (CNORM) during SCF step.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_scf_cnorm",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_scf_iteration"
-      ]
-    }, {
-      "description": "The total energy (ETOT) during SCF step.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_scf_etot",
-      "shape": [],
-      "unit": "J",
-      "superNames": [
-        "x_cpmd_section_scf_iteration"
-      ]
-    }, {
-      "description": "The difference in total energy to the previous SCF energy (DETOT).",
-      "dtypeStr": "f",
-      "name": "x_cpmd_scf_detot",
-      "shape": [],
-      "unit": "J",
-      "superNames": [
-        "x_cpmd_section_scf_iteration"
-      ]
-    }, {
-      "description": "The CPU time used during SCF step (TCPU).",
-      "dtypeStr": "f",
-      "name": "x_cpmd_scf_tcpu",
-      "shape": [],
-      "unit": "s",
-      "superNames": [
-        "x_cpmd_section_scf_iteration"
-      ]
-    }, {
-      "description": "The final results after a single point calculation.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_final_results",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Geometry optimization initialization information.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_geo_opt_initialization",
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Total number of molecular structures.",
-      "dtypeStr": "i",
-      "name": "x_cpmd_total_number_of_molecular_structures",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_geo_opt_initialization"
-      ]
-    }, {
-      "description": "The initialized positions for geometry optimization. The ith row corresponds to the position for atom number i.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_initialized_positions",
-      "shape": ["number_of_atoms", 3],
-      "superNames": [
-        "x_cpmd_section_geo_opt_initialization"
-      ]
-    }, {
-      "description": "The initialized forces for geometry optimization. The ith row corresponds to the force for atom number i.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_initialized_forces",
-      "shape": ["number_of_atoms", 3],
-      "superNames": [
-        "x_cpmd_section_geo_opt_initialization"
-      ]
-    }, {
-      "description": "Time for initialization.",
-      "dtypeStr": "f",
-      "unit": "s",
-      "name": "x_cpmd_geo_opt_initialization_time",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_geo_opt_initialization"
-      ]
-    }, {
-      "description": "Contains information for a single geometry optimization step.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_geo_opt_step",
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Contains information about the self-consistent field iteration within a geometry optimization step.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_geo_opt_scf_iteration",
-      "superNames": [
-        "x_cpmd_section_geo_opt_step"
-      ]
-    }, {
-      "description": "The scf step number (NFI) within geometry optimization step.",
-      "dtypeStr": "i",
-      "name": "x_cpmd_geo_opt_scf_nfi",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_geo_opt_scf_iteration"
-      ]
-    }, {
-      "description": "Largest off-diagonal component (GEMAX) during SCF step within geometry optimization step.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_geo_opt_scf_gemax",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_geo_opt_scf_iteration"
-      ]
-    }, {
-      "description": "Average of the off-diagonal components (CNORM) during SCF step within geometry optimization step.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_geo_opt_scf_cnorm",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_geo_opt_scf_iteration"
-      ]
-    }, {
-      "description": "The total energy (ETOT) during SCF step within geometry optimization step.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_geo_opt_scf_etot",
-      "shape": [],
-      "unit": "J",
-      "superNames": [
-        "x_cpmd_section_geo_opt_scf_iteration"
-      ]
-    }, {
-      "description": "The difference in total energy to the previous SCF energy (DETOT) within geometry optimization step.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_geo_opt_scf_detot",
-      "shape": [],
-      "unit": "J",
-      "superNames": [
-        "x_cpmd_section_geo_opt_scf_iteration"
-      ]
-    }, {
-      "description": "The CPU time used during SCF step (TCPU) within geometry optimization step.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_geo_opt_scf_tcpu",
-      "shape": [],
-      "unit": "s",
-      "superNames": [
-        "x_cpmd_section_geo_opt_scf_iteration"
-      ]
-    }, {
-      "description": "The positions from a geometry optimization step. The ith row corresponds to the position for atom number i.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_geo_opt_step_positions",
-      "shape": ["number_of_atoms", 3],
-      "superNames": [
-        "x_cpmd_section_geo_opt_step"
-      ]
-    }, {
-      "description": "The forces from a geometry optimization step. The ith row corresponds to the force for atom number i.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_geo_opt_step_forces",
-      "shape": ["number_of_atoms", 3],
-      "superNames": [
-        "x_cpmd_section_geo_opt_step"
-      ]
-    }, {
-      "description": "Total number of SCF steps at the end of this geometry optimization step.",
-      "dtypeStr": "i",
-      "name": "x_cpmd_geo_opt_step_total_number_of_scf_steps",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_geo_opt_step"
-      ]
-    }, {
-      "description": "Geometry optimization step number.",
-      "dtypeStr": "i",
-      "name": "x_cpmd_geo_opt_step_number",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_geo_opt_step"
-      ]
-    }, {
-      "description": "The largest absolute component of the force on any atom (GNMAX).",
-      "dtypeStr": "f",
-      "name": "x_cpmd_geo_opt_step_gnmax",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_geo_opt_step"
-      ]
-    }, {
-      "description": "Average force on the atoms (GNORM).",
-      "dtypeStr": "f",
-      "name": "x_cpmd_geo_opt_step_gnorm",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_geo_opt_step"
-      ]
-    }, {
-      "description": "The largest absolute component of a constraint force on the atoms (CNSTR).",
-      "dtypeStr": "f",
-      "name": "x_cpmd_geo_opt_step_cnstr",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_geo_opt_step"
-      ]
-    }, {
-      "description": "The total energy at the end of a geometry optimization step (ETOT).",
-      "dtypeStr": "f",
-      "name": "x_cpmd_geo_opt_step_etot",
-      "shape": [],
-      "unit": "J",
-      "superNames": [
-        "x_cpmd_section_geo_opt_step"
-      ]
-    }, {
-      "description": "The difference in total energy to the previous geometry optimization step (DETOT).",
-      "dtypeStr": "f",
-      "name": "x_cpmd_geo_opt_step_detot",
-      "shape": [],
-      "unit": "J",
-      "superNames": [
-        "x_cpmd_section_geo_opt_step"
-      ]
-    }, {
-      "description": "The CPU time used during geometry optimization step (TCPU).",
-      "dtypeStr": "f",
-      "name": "x_cpmd_geo_opt_step_tcpu",
-      "shape": [],
-      "unit": "s",
-      "superNames": [
-        "x_cpmd_section_geo_opt_step"
-      ]
-    }, {
-      "description": "Molecular dynamics initialization information.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_md_initialization",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "The maximum number of steps requested. In MD, this is the number of MD steps, in single point calculations this is the number of scf cycles, in geometry optimization this is the number of optimization steps.",
-      "dtypeStr": "i",
-      "name": "x_cpmd_max_steps",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_run_type_information"
-      ]
-    }, {
-      "description": "The temperature control method for ion dynamics.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_ion_temperature_control",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_run_type_information"
-      ]
-    }, {
-      "description": "Averaged quantities from a MD calculation.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_md_averaged_quantities",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "The mean electron kinetic energy.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_electron_kinetic_energy_mean",
-      "shape": [],
-      "unit": "Hartree",
-      "superNames": [
-        "x_cpmd_section_md_averaged_quantities"
-      ]
-    }, {
-      "description": "The standard deviation of electron kinetic energy.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_electron_kinetic_energy_std",
-      "shape": [],
-      "unit": "Hartree",
-      "superNames": [
-        "x_cpmd_section_md_averaged_quantities"
-      ]
-    }, {
-      "description": "The mean ionic temperature.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_ionic_temperature_mean",
-      "shape": [],
-      "unit": "K",
-      "superNames": [
-        "x_cpmd_section_md_averaged_quantities"
-      ]
-    }, {
-      "description": "The standard deviation of ionic temperature.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_ionic_temperature_std",
-      "shape": [],
-      "unit": "K",
-      "superNames": [
-        "x_cpmd_section_md_averaged_quantities"
-      ]
-    }, {
-      "description": "The mean density functional energy.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_density_functional_energy_mean",
-      "shape": [],
-      "unit": "Hartree",
-      "superNames": [
-        "x_cpmd_section_md_averaged_quantities"
-      ]
-    }, {
-      "description": "The standard deviation of density functional energy.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_density_functional_energy_std",
-      "shape": [],
-      "unit": "Hartree",
-      "superNames": [
-        "x_cpmd_section_md_averaged_quantities"
-      ]
-    }, {
-      "description": "The mean classical energy.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_classical_energy_mean",
-      "shape": [],
-      "unit": "Hartree",
-      "superNames": [
-        "x_cpmd_section_md_averaged_quantities"
-      ]
-    }, {
-      "description": "The standard deviation of classical energy.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_classical_energy_std",
-      "shape": [],
-      "unit": "Hartree",
-      "superNames": [
-        "x_cpmd_section_md_averaged_quantities"
-      ]
-    }, {
-      "description": "The mean conserved energy.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_conserved_energy_mean",
-      "shape": [],
-      "unit": "Hartree",
-      "superNames": [
-        "x_cpmd_section_md_averaged_quantities"
-      ]
-    }, {
-      "description": "The standard deviation of conserved energy.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_conserved_energy_std",
-      "shape": [],
-      "unit": "Hartree",
-      "superNames": [
-        "x_cpmd_section_md_averaged_quantities"
-      ]
-    }, {
-      "description": "The mean Nosé energy for electrons.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_nose_energy_electrons_mean",
-      "shape": [],
-      "unit": "Hartree",
-      "superNames": [
-        "x_cpmd_section_md_averaged_quantities"
-      ]
-    }, {
-      "description": "The standard deviation of Nosé energy for elctrons.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_nose_energy_electrons_std",
-      "shape": [],
-      "unit": "Hartree",
-      "superNames": [
-        "x_cpmd_section_md_averaged_quantities"
-      ]
-    }, {
-      "description": "The mean Nosé energy for ions.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_nose_energy_ions_mean",
-      "shape": [],
-      "unit": "Hartree",
-      "superNames": [
-        "x_cpmd_section_md_averaged_quantities"
-      ]
-    }, {
-      "description": "The standard deviation of Nosé energy for ions.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_nose_energy_ions_std",
-      "shape": [],
-      "unit": "Hartree",
-      "superNames": [
-        "x_cpmd_section_md_averaged_quantities"
-      ]
-    }, {
-      "description": "The mean constrains energy.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_constraints_energy_mean",
-      "shape": [],
-      "unit": "Hartree",
-      "superNames": [
-        "x_cpmd_section_md_averaged_quantities"
-      ]
-    }, {
-      "description": "The standard deviation of constraints energy.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_constraints_energy_std",
-      "shape": [],
-      "unit": "Hartree",
-      "superNames": [
-        "x_cpmd_section_md_averaged_quantities"
-      ]
-    }, {
-      "description": "The mean restraints energy.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_restraints_energy_mean",
-      "shape": [],
-      "unit": "Hartree",
-      "superNames": [
-        "x_cpmd_section_md_averaged_quantities"
-      ]
-    }, {
-      "description": "The standard deviation of restraints energy.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_restraints_energy_std",
-      "shape": [],
-      "unit": "Hartree",
-      "superNames": [
-        "x_cpmd_section_md_averaged_quantities"
-      ]
-    }, {
-      "description": "The mean ion displacement.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_ion_displacement_mean",
-      "shape": [],
-      "unit": "Bohr",
-      "superNames": [
-        "x_cpmd_section_md_averaged_quantities"
-      ]
-    }, {
-      "description": "The standard deviation of ion displacement.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_ion_displacement_std",
-      "shape": [],
-      "unit": "Bohr",
-      "superNames": [
-        "x_cpmd_section_md_averaged_quantities"
-      ]
-    }, {
-      "description": "The mean cpu time.",
-      "dtypeStr": "f",
-      "name": "x_cpmd_cpu_time_mean",
-      "shape": [],
-      "unit": "s",
-      "superNames": [
-        "x_cpmd_section_md_averaged_quantities"
-      ]
-    }, {
-      "description": "Contains information about the timings.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_timing",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Contains information printed at the end of a calculation.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_end_information",
-      "superNames": [
-        "section_run"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/cpmd.nomadmetainfo.json b/gulpparser/nomad_meta_info/cpmd.nomadmetainfo.json
deleted file mode 100644
index a9f7044e8da4e0a42bd13e05042229debff6a2fa..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/cpmd.nomadmetainfo.json
+++ /dev/null
@@ -1,7438 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "Metainfo for the values parsed from a CPMD input file.",
-  "dependencies": [ {
-      "relativePath": "cpmd.general.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "The options given for keyword ATOMIC_CHARGES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_ATOMS.ATOMIC_CHARGES_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_ATOMS.ATOMIC_CHARGES"
-      ]
-    }, {
-      "description": "The parameters for keyword ATOMIC_CHARGES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_ATOMS.ATOMIC_CHARGES_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_ATOMS.ATOMIC_CHARGES"
-      ]
-    }, {
-      "description": "The options given for keyword CHANGE_BONDS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_ATOMS.CHANGE_BONDS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_ATOMS.CHANGE_BONDS"
-      ]
-    }, {
-      "description": "The parameters for keyword CHANGE_BONDS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_ATOMS.CHANGE_BONDS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_ATOMS.CHANGE_BONDS"
-      ]
-    }, {
-      "description": "The options given for keyword CONFINEMENT_POTENTIAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_ATOMS.CONFINEMENT_POTENTIAL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_ATOMS.CONFINEMENT_POTENTIAL"
-      ]
-    }, {
-      "description": "The parameters for keyword CONFINEMENT_POTENTIAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_ATOMS.CONFINEMENT_POTENTIAL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_ATOMS.CONFINEMENT_POTENTIAL"
-      ]
-    }, {
-      "description": "The options given for keyword DUMMY_ATOMS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_ATOMS.DUMMY_ATOMS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_ATOMS.DUMMY_ATOMS"
-      ]
-    }, {
-      "description": "The parameters for keyword DUMMY_ATOMS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_ATOMS.DUMMY_ATOMS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_ATOMS.DUMMY_ATOMS"
-      ]
-    }, {
-      "description": "The options given for keyword GENERATE_COORDINATES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_ATOMS.GENERATE_COORDINATES_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_ATOMS.GENERATE_COORDINATES"
-      ]
-    }, {
-      "description": "The parameters for keyword GENERATE_COORDINATES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_ATOMS.GENERATE_COORDINATES_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_ATOMS.GENERATE_COORDINATES"
-      ]
-    }, {
-      "description": "The options given for keyword ISOTOPE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_ATOMS.ISOTOPE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_ATOMS.ISOTOPE"
-      ]
-    }, {
-      "description": "The parameters for keyword ISOTOPE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_ATOMS.ISOTOPE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_ATOMS.ISOTOPE"
-      ]
-    }, {
-      "description": "The options given for keyword MOVIE_TYPE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_ATOMS.MOVIE_TYPE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_ATOMS.MOVIE_TYPE"
-      ]
-    }, {
-      "description": "The parameters for keyword MOVIE_TYPE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_ATOMS.MOVIE_TYPE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_ATOMS.MOVIE_TYPE"
-      ]
-    }, {
-      "description": "The parameters that are present in the section ATOMS even without a keyword.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_ATOMS_default_keyword",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_ATOMS"
-      ]
-    }, {
-      "description": "The parameters that are present in the section BASIS even without a keyword.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_BASIS_default_keyword",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_BASIS"
-      ]
-    }, {
-      "description": "The options given for keyword FREEZE_QUANTUM.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CLASSIC.FREEZE_QUANTUM_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CLASSIC.FREEZE_QUANTUM"
-      ]
-    }, {
-      "description": "The parameters for keyword FREEZE_QUANTUM.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CLASSIC.FREEZE_QUANTUM_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CLASSIC.FREEZE_QUANTUM"
-      ]
-    }, {
-      "description": "The options given for keyword FULL_TRAJECTORY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CLASSIC.FULL_TRAJECTORY_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CLASSIC.FULL_TRAJECTORY"
-      ]
-    }, {
-      "description": "The parameters for keyword FULL_TRAJECTORY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CLASSIC.FULL_TRAJECTORY_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CLASSIC.FULL_TRAJECTORY"
-      ]
-    }, {
-      "description": "The options given for keyword PRINT_COORDINATES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CLASSIC.PRINT_COORDINATES_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CLASSIC.PRINT_COORDINATES"
-      ]
-    }, {
-      "description": "The parameters for keyword PRINT_COORDINATES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CLASSIC.PRINT_COORDINATES_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CLASSIC.PRINT_COORDINATES"
-      ]
-    }, {
-      "description": "The options given for keyword PRINT_FF.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CLASSIC.PRINT_FF_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CLASSIC.PRINT_FF"
-      ]
-    }, {
-      "description": "The parameters for keyword PRINT_FF.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CLASSIC.PRINT_FF_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CLASSIC.PRINT_FF"
-      ]
-    }, {
-      "description": "The parameters that are present in the section CLASSIC even without a keyword.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CLASSIC_default_keyword",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CLASSIC"
-      ]
-    }, {
-      "description": "The options given for keyword ALEXANDER_MIXING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ALEXANDER_MIXING_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ALEXANDER_MIXING"
-      ]
-    }, {
-      "description": "The parameters for keyword ALEXANDER_MIXING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ALEXANDER_MIXING_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ALEXANDER_MIXING"
-      ]
-    }, {
-      "description": "The options given for keyword ALLTOALL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ALLTOALL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ALLTOALL"
-      ]
-    }, {
-      "description": "The parameters for keyword ALLTOALL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ALLTOALL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ALLTOALL"
-      ]
-    }, {
-      "description": "The options given for keyword ANDERSON_MIXING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ANDERSON_MIXING_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ANDERSON_MIXING"
-      ]
-    }, {
-      "description": "The parameters for keyword ANDERSON_MIXING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ANDERSON_MIXING_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ANDERSON_MIXING"
-      ]
-    }, {
-      "description": "The options given for keyword ANNEALING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ANNEALING_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ANNEALING"
-      ]
-    }, {
-      "description": "The parameters for keyword ANNEALING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ANNEALING_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ANNEALING"
-      ]
-    }, {
-      "description": "The options given for keyword BENCHMARK.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.BENCHMARK_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.BENCHMARK"
-      ]
-    }, {
-      "description": "The parameters for keyword BENCHMARK.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.BENCHMARK_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.BENCHMARK"
-      ]
-    }, {
-      "description": "The options given for keyword BERENDSEN.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.BERENDSEN_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.BERENDSEN"
-      ]
-    }, {
-      "description": "The parameters for keyword BERENDSEN.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.BERENDSEN_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.BERENDSEN"
-      ]
-    }, {
-      "description": "The options given for keyword BFGS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.BFGS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.BFGS"
-      ]
-    }, {
-      "description": "The parameters for keyword BFGS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.BFGS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.BFGS"
-      ]
-    }, {
-      "description": "The options given for keyword BLOCKSIZE_STATES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.BLOCKSIZE_STATES_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.BLOCKSIZE_STATES"
-      ]
-    }, {
-      "description": "The parameters for keyword BLOCKSIZE_STATES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.BLOCKSIZE_STATES_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.BLOCKSIZE_STATES"
-      ]
-    }, {
-      "description": "The options given for keyword BOGOLIUBOV_CORRECTION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.BOGOLIUBOV_CORRECTION_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.BOGOLIUBOV_CORRECTION"
-      ]
-    }, {
-      "description": "The parameters for keyword BOGOLIUBOV_CORRECTION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.BOGOLIUBOV_CORRECTION_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.BOGOLIUBOV_CORRECTION"
-      ]
-    }, {
-      "description": "The options given for keyword BOX_WALLS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.BOX_WALLS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.BOX_WALLS"
-      ]
-    }, {
-      "description": "The parameters for keyword BOX_WALLS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.BOX_WALLS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.BOX_WALLS"
-      ]
-    }, {
-      "description": "The options given for keyword BROYDEN_MIXING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.BROYDEN_MIXING_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.BROYDEN_MIXING"
-      ]
-    }, {
-      "description": "The parameters for keyword BROYDEN_MIXING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.BROYDEN_MIXING_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.BROYDEN_MIXING"
-      ]
-    }, {
-      "description": "The options given for keyword CAYLEY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.CAYLEY_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.CAYLEY"
-      ]
-    }, {
-      "description": "The parameters for keyword CAYLEY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.CAYLEY_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.CAYLEY"
-      ]
-    }, {
-      "description": "The options given for keyword CDFT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.CDFT_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.CDFT"
-      ]
-    }, {
-      "description": "The parameters for keyword CDFT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.CDFT_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.CDFT"
-      ]
-    }, {
-      "description": "The options given for keyword CENTER_MOLECULE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.CENTER_MOLECULE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.CENTER_MOLECULE"
-      ]
-    }, {
-      "description": "The parameters for keyword CENTER_MOLECULE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.CENTER_MOLECULE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.CENTER_MOLECULE"
-      ]
-    }, {
-      "description": "The options given for keyword CHECK_MEMORY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.CHECK_MEMORY_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.CHECK_MEMORY"
-      ]
-    }, {
-      "description": "The parameters for keyword CHECK_MEMORY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.CHECK_MEMORY_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.CHECK_MEMORY"
-      ]
-    }, {
-      "description": "The options given for keyword CLASSTRESS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.CLASSTRESS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.CLASSTRESS"
-      ]
-    }, {
-      "description": "The parameters for keyword CLASSTRESS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.CLASSTRESS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.CLASSTRESS"
-      ]
-    }, {
-      "description": "The options given for keyword CMASS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.CMASS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.CMASS"
-      ]
-    }, {
-      "description": "The parameters for keyword CMASS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.CMASS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.CMASS"
-      ]
-    }, {
-      "description": "The options given for keyword COMBINE_SYSTEMS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.COMBINE_SYSTEMS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.COMBINE_SYSTEMS"
-      ]
-    }, {
-      "description": "The parameters for keyword COMBINE_SYSTEMS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.COMBINE_SYSTEMS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.COMBINE_SYSTEMS"
-      ]
-    }, {
-      "description": "The options given for keyword COMPRESS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.COMPRESS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.COMPRESS"
-      ]
-    }, {
-      "description": "The parameters for keyword COMPRESS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.COMPRESS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.COMPRESS"
-      ]
-    }, {
-      "description": "The options given for keyword CONJUGATE_GRADIENTS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.CONJUGATE_GRADIENTS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.CONJUGATE_GRADIENTS"
-      ]
-    }, {
-      "description": "The parameters for keyword CONJUGATE_GRADIENTS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.CONJUGATE_GRADIENTS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.CONJUGATE_GRADIENTS"
-      ]
-    }, {
-      "description": "The options given for keyword CONVERGENCE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.CONVERGENCE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.CONVERGENCE"
-      ]
-    }, {
-      "description": "The parameters for keyword CONVERGENCE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.CONVERGENCE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.CONVERGENCE"
-      ]
-    }, {
-      "description": "The options given for keyword CZONES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.CZONES_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.CZONES"
-      ]
-    }, {
-      "description": "The parameters for keyword CZONES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.CZONES_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.CZONES"
-      ]
-    }, {
-      "description": "The options given for keyword DAMPING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DAMPING_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DAMPING"
-      ]
-    }, {
-      "description": "The parameters for keyword DAMPING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DAMPING_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DAMPING"
-      ]
-    }, {
-      "description": "The options given for keyword DAVIDSON_DIAGONALIZATION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DAVIDSON_DIAGONALIZATION_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DAVIDSON_DIAGONALIZATION"
-      ]
-    }, {
-      "description": "The parameters for keyword DAVIDSON_DIAGONALIZATION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DAVIDSON_DIAGONALIZATION_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DAVIDSON_DIAGONALIZATION"
-      ]
-    }, {
-      "description": "The options given for keyword DAVIDSON_PARAMETER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DAVIDSON_PARAMETER_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DAVIDSON_PARAMETER"
-      ]
-    }, {
-      "description": "The parameters for keyword DAVIDSON_PARAMETER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DAVIDSON_PARAMETER_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DAVIDSON_PARAMETER"
-      ]
-    }, {
-      "description": "The options given for keyword DEBUG_CODE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DEBUG_CODE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DEBUG_CODE"
-      ]
-    }, {
-      "description": "The parameters for keyword DEBUG_CODE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DEBUG_CODE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DEBUG_CODE"
-      ]
-    }, {
-      "description": "The options given for keyword DEBUG_FILEOPEN.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DEBUG_FILEOPEN_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DEBUG_FILEOPEN"
-      ]
-    }, {
-      "description": "The parameters for keyword DEBUG_FILEOPEN.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DEBUG_FILEOPEN_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DEBUG_FILEOPEN"
-      ]
-    }, {
-      "description": "The options given for keyword DEBUG_FORCES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DEBUG_FORCES_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DEBUG_FORCES"
-      ]
-    }, {
-      "description": "The parameters for keyword DEBUG_FORCES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DEBUG_FORCES_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DEBUG_FORCES"
-      ]
-    }, {
-      "description": "The options given for keyword DEBUG_MEMORY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DEBUG_MEMORY_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DEBUG_MEMORY"
-      ]
-    }, {
-      "description": "The parameters for keyword DEBUG_MEMORY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DEBUG_MEMORY_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DEBUG_MEMORY"
-      ]
-    }, {
-      "description": "The options given for keyword DEBUG_NOACC.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DEBUG_NOACC_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DEBUG_NOACC"
-      ]
-    }, {
-      "description": "The parameters for keyword DEBUG_NOACC.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DEBUG_NOACC_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DEBUG_NOACC"
-      ]
-    }, {
-      "description": "The options given for keyword DIIS_MIXING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DIIS_MIXING_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DIIS_MIXING"
-      ]
-    }, {
-      "description": "The parameters for keyword DIIS_MIXING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DIIS_MIXING_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DIIS_MIXING"
-      ]
-    }, {
-      "description": "The options given for keyword DIPOLE_DYNAMICS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DIPOLE_DYNAMICS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DIPOLE_DYNAMICS"
-      ]
-    }, {
-      "description": "The parameters for keyword DIPOLE_DYNAMICS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DIPOLE_DYNAMICS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DIPOLE_DYNAMICS"
-      ]
-    }, {
-      "description": "The options given for keyword DISTRIBUTE_FNL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DISTRIBUTE_FNL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DISTRIBUTE_FNL"
-      ]
-    }, {
-      "description": "The parameters for keyword DISTRIBUTE_FNL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DISTRIBUTE_FNL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DISTRIBUTE_FNL"
-      ]
-    }, {
-      "description": "The options given for keyword DISTRIBUTED_LINALG.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DISTRIBUTED_LINALG_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DISTRIBUTED_LINALG"
-      ]
-    }, {
-      "description": "The parameters for keyword DISTRIBUTED_LINALG.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.DISTRIBUTED_LINALG_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.DISTRIBUTED_LINALG"
-      ]
-    }, {
-      "description": "The options given for keyword ELECTRONIC_SPECTRA.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ELECTRONIC_SPECTRA_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ELECTRONIC_SPECTRA"
-      ]
-    }, {
-      "description": "The parameters for keyword ELECTRONIC_SPECTRA.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ELECTRONIC_SPECTRA_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ELECTRONIC_SPECTRA"
-      ]
-    }, {
-      "description": "The options given for keyword ELECTROSTATIC_POTENTIAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ELECTROSTATIC_POTENTIAL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ELECTROSTATIC_POTENTIAL"
-      ]
-    }, {
-      "description": "The parameters for keyword ELECTROSTATIC_POTENTIAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ELECTROSTATIC_POTENTIAL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ELECTROSTATIC_POTENTIAL"
-      ]
-    }, {
-      "description": "The options given for keyword ELF.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ELF_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ELF"
-      ]
-    }, {
-      "description": "The parameters for keyword ELF.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ELF_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ELF"
-      ]
-    }, {
-      "description": "The options given for keyword EMASS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.EMASS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.EMASS"
-      ]
-    }, {
-      "description": "The parameters for keyword EMASS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.EMASS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.EMASS"
-      ]
-    }, {
-      "description": "The options given for keyword ENERGYBANDS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ENERGYBANDS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ENERGYBANDS"
-      ]
-    }, {
-      "description": "The parameters for keyword ENERGYBANDS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ENERGYBANDS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ENERGYBANDS"
-      ]
-    }, {
-      "description": "The options given for keyword EXTERNAL_POTENTIAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.EXTERNAL_POTENTIAL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.EXTERNAL_POTENTIAL"
-      ]
-    }, {
-      "description": "The parameters for keyword EXTERNAL_POTENTIAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.EXTERNAL_POTENTIAL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.EXTERNAL_POTENTIAL"
-      ]
-    }, {
-      "description": "The options given for keyword EXTRAPOLATE_CONSTRAINT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.EXTRAPOLATE_CONSTRAINT_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.EXTRAPOLATE_CONSTRAINT"
-      ]
-    }, {
-      "description": "The parameters for keyword EXTRAPOLATE_CONSTRAINT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.EXTRAPOLATE_CONSTRAINT_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.EXTRAPOLATE_CONSTRAINT"
-      ]
-    }, {
-      "description": "The options given for keyword EXTRAPOLATE_WFN.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.EXTRAPOLATE_WFN_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.EXTRAPOLATE_WFN"
-      ]
-    }, {
-      "description": "The parameters for keyword EXTRAPOLATE_WFN.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.EXTRAPOLATE_WFN_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.EXTRAPOLATE_WFN"
-      ]
-    }, {
-      "description": "The options given for keyword FFTW_WISDOM.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.FFTW_WISDOM_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.FFTW_WISDOM"
-      ]
-    }, {
-      "description": "The parameters for keyword FFTW_WISDOM.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.FFTW_WISDOM_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.FFTW_WISDOM"
-      ]
-    }, {
-      "description": "The options given for keyword FILE_FUSION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.FILE_FUSION_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.FILE_FUSION"
-      ]
-    }, {
-      "description": "The parameters for keyword FILE_FUSION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.FILE_FUSION_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.FILE_FUSION"
-      ]
-    }, {
-      "description": "The options given for keyword FILEPATH.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.FILEPATH_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.FILEPATH"
-      ]
-    }, {
-      "description": "The parameters for keyword FILEPATH.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.FILEPATH_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.FILEPATH"
-      ]
-    }, {
-      "description": "The options given for keyword FINITE_DIFFERENCES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.FINITE_DIFFERENCES_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.FINITE_DIFFERENCES"
-      ]
-    }, {
-      "description": "The parameters for keyword FINITE_DIFFERENCES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.FINITE_DIFFERENCES_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.FINITE_DIFFERENCES"
-      ]
-    }, {
-      "description": "The options given for keyword FIXRHO_UPWFN.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.FIXRHO_UPWFN_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.FIXRHO_UPWFN"
-      ]
-    }, {
-      "description": "The parameters for keyword FIXRHO_UPWFN.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.FIXRHO_UPWFN_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.FIXRHO_UPWFN"
-      ]
-    }, {
-      "description": "The options given for keyword FORCEMATCH.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.FORCEMATCH_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.FORCEMATCH"
-      ]
-    }, {
-      "description": "The parameters for keyword FORCEMATCH.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.FORCEMATCH_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.FORCEMATCH"
-      ]
-    }, {
-      "description": "The options given for keyword FREE_ENERGY_FUNCTIONAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.FREE_ENERGY_FUNCTIONAL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.FREE_ENERGY_FUNCTIONAL"
-      ]
-    }, {
-      "description": "The parameters for keyword FREE_ENERGY_FUNCTIONAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.FREE_ENERGY_FUNCTIONAL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.FREE_ENERGY_FUNCTIONAL"
-      ]
-    }, {
-      "description": "The options given for keyword GDIIS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.GDIIS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.GDIIS"
-      ]
-    }, {
-      "description": "The parameters for keyword GDIIS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.GDIIS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.GDIIS"
-      ]
-    }, {
-      "description": "The options given for keyword GSHELL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.GSHELL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.GSHELL"
-      ]
-    }, {
-      "description": "The parameters for keyword GSHELL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.GSHELL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.GSHELL"
-      ]
-    }, {
-      "description": "The options given for keyword HAMILTONIAN_CUTOFF.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.HAMILTONIAN_CUTOFF_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.HAMILTONIAN_CUTOFF"
-      ]
-    }, {
-      "description": "The parameters for keyword HAMILTONIAN_CUTOFF.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.HAMILTONIAN_CUTOFF_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.HAMILTONIAN_CUTOFF"
-      ]
-    }, {
-      "description": "The options given for keyword HARMONIC_REFERENCE_SYSTEM.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.HARMONIC_REFERENCE_SYSTEM_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.HARMONIC_REFERENCE_SYSTEM"
-      ]
-    }, {
-      "description": "The parameters for keyword HARMONIC_REFERENCE_SYSTEM.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.HARMONIC_REFERENCE_SYSTEM_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.HARMONIC_REFERENCE_SYSTEM"
-      ]
-    }, {
-      "description": "The options given for keyword HESSCORE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.HESSCORE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.HESSCORE"
-      ]
-    }, {
-      "description": "The parameters for keyword HESSCORE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.HESSCORE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.HESSCORE"
-      ]
-    }, {
-      "description": "The options given for keyword HESSIAN.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.HESSIAN_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.HESSIAN"
-      ]
-    }, {
-      "description": "The parameters for keyword HESSIAN.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.HESSIAN_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.HESSIAN"
-      ]
-    }, {
-      "description": "The options given for keyword INITIALIZE_WAVEFUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.INITIALIZE_WAVEFUNCTION_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.INITIALIZE_WAVEFUNCTION"
-      ]
-    }, {
-      "description": "The parameters for keyword INITIALIZE_WAVEFUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.INITIALIZE_WAVEFUNCTION_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.INITIALIZE_WAVEFUNCTION"
-      ]
-    }, {
-      "description": "The options given for keyword INTERFACE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.INTERFACE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.INTERFACE"
-      ]
-    }, {
-      "description": "The parameters for keyword INTERFACE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.INTERFACE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.INTERFACE"
-      ]
-    }, {
-      "description": "The options given for keyword INTFILE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.INTFILE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.INTFILE"
-      ]
-    }, {
-      "description": "The parameters for keyword INTFILE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.INTFILE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.INTFILE"
-      ]
-    }, {
-      "description": "The options given for keyword ISOLATED_MOLECULE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ISOLATED_MOLECULE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ISOLATED_MOLECULE"
-      ]
-    }, {
-      "description": "The parameters for keyword ISOLATED_MOLECULE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ISOLATED_MOLECULE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ISOLATED_MOLECULE"
-      ]
-    }, {
-      "description": "The options given for keyword KSHAM.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.KSHAM_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.KSHAM"
-      ]
-    }, {
-      "description": "The parameters for keyword KSHAM.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.KSHAM_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.KSHAM"
-      ]
-    }, {
-      "description": "The options given for keyword LANCZOS_DIAGONALIZATION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.LANCZOS_DIAGONALIZATION_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.LANCZOS_DIAGONALIZATION"
-      ]
-    }, {
-      "description": "The parameters for keyword LANCZOS_DIAGONALIZATION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.LANCZOS_DIAGONALIZATION_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.LANCZOS_DIAGONALIZATION"
-      ]
-    }, {
-      "description": "The options given for keyword LANCZOS_PARAMETER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.LANCZOS_PARAMETER_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.LANCZOS_PARAMETER"
-      ]
-    }, {
-      "description": "The parameters for keyword LANCZOS_PARAMETER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.LANCZOS_PARAMETER_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.LANCZOS_PARAMETER"
-      ]
-    }, {
-      "description": "The options given for keyword LANGEVIN.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.LANGEVIN_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.LANGEVIN"
-      ]
-    }, {
-      "description": "The parameters for keyword LANGEVIN.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.LANGEVIN_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.LANGEVIN"
-      ]
-    }, {
-      "description": "The options given for keyword LBFGS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.LBFGS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.LBFGS"
-      ]
-    }, {
-      "description": "The parameters for keyword LBFGS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.LBFGS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.LBFGS"
-      ]
-    }, {
-      "description": "The options given for keyword LINEAR_RESPONSE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.LINEAR_RESPONSE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.LINEAR_RESPONSE"
-      ]
-    }, {
-      "description": "The parameters for keyword LINEAR_RESPONSE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.LINEAR_RESPONSE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.LINEAR_RESPONSE"
-      ]
-    }, {
-      "description": "The options given for keyword LOCAL_SPIN_DENSITY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.LOCAL_SPIN_DENSITY_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.LOCAL_SPIN_DENSITY"
-      ]
-    }, {
-      "description": "The parameters for keyword LOCAL_SPIN_DENSITY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.LOCAL_SPIN_DENSITY_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.LOCAL_SPIN_DENSITY"
-      ]
-    }, {
-      "description": "The options given for keyword LSD.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.LSD_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.LSD"
-      ]
-    }, {
-      "description": "The parameters for keyword LSD.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.LSD_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.LSD"
-      ]
-    }, {
-      "description": "The options given for keyword MAXITER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.MAXITER_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.MAXITER"
-      ]
-    }, {
-      "description": "The parameters for keyword MAXITER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.MAXITER_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.MAXITER"
-      ]
-    }, {
-      "description": "The options given for keyword MAXRUNTIME.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.MAXRUNTIME_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.MAXRUNTIME"
-      ]
-    }, {
-      "description": "The parameters for keyword MAXRUNTIME.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.MAXRUNTIME_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.MAXRUNTIME"
-      ]
-    }, {
-      "description": "The options given for keyword MAXSTEP.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.MAXSTEP_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.MAXSTEP"
-      ]
-    }, {
-      "description": "The parameters for keyword MAXSTEP.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.MAXSTEP_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.MAXSTEP"
-      ]
-    }, {
-      "description": "The options given for keyword MEMORY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.MEMORY_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.MEMORY"
-      ]
-    }, {
-      "description": "The parameters for keyword MEMORY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.MEMORY_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.MEMORY"
-      ]
-    }, {
-      "description": "The options given for keyword MIRROR.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.MIRROR_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.MIRROR"
-      ]
-    }, {
-      "description": "The parameters for keyword MIRROR.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.MIRROR_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.MIRROR"
-      ]
-    }, {
-      "description": "The options given for keyword MIXDIIS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.MIXDIIS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.MIXDIIS"
-      ]
-    }, {
-      "description": "The parameters for keyword MIXDIIS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.MIXDIIS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.MIXDIIS"
-      ]
-    }, {
-      "description": "The options given for keyword MIXSD.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.MIXSD_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.MIXSD"
-      ]
-    }, {
-      "description": "The parameters for keyword MIXSD.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.MIXSD_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.MIXSD"
-      ]
-    }, {
-      "description": "The options given for keyword MODIFIED_GOEDECKER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.MODIFIED_GOEDECKER_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.MODIFIED_GOEDECKER"
-      ]
-    }, {
-      "description": "The parameters for keyword MODIFIED_GOEDECKER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.MODIFIED_GOEDECKER_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.MODIFIED_GOEDECKER"
-      ]
-    }, {
-      "description": "The options given for keyword MOLECULAR_DYNAMICS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.MOLECULAR_DYNAMICS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.MOLECULAR_DYNAMICS"
-      ]
-    }, {
-      "description": "The parameters for keyword MOLECULAR_DYNAMICS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.MOLECULAR_DYNAMICS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.MOLECULAR_DYNAMICS"
-      ]
-    }, {
-      "description": "The options given for keyword MOVERHO.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.MOVERHO_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.MOVERHO"
-      ]
-    }, {
-      "description": "The parameters for keyword MOVERHO.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.MOVERHO_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.MOVERHO"
-      ]
-    }, {
-      "description": "The options given for keyword MOVIE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.MOVIE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.MOVIE"
-      ]
-    }, {
-      "description": "The parameters for keyword MOVIE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.MOVIE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.MOVIE"
-      ]
-    }, {
-      "description": "The options given for keyword NOGEOCHECK.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.NOGEOCHECK_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.NOGEOCHECK"
-      ]
-    }, {
-      "description": "The parameters for keyword NOGEOCHECK.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.NOGEOCHECK_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.NOGEOCHECK"
-      ]
-    }, {
-      "description": "The options given for keyword NONORTHOGONAL_ORBITALS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.NONORTHOGONAL_ORBITALS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.NONORTHOGONAL_ORBITALS"
-      ]
-    }, {
-      "description": "The parameters for keyword NONORTHOGONAL_ORBITALS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.NONORTHOGONAL_ORBITALS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.NONORTHOGONAL_ORBITALS"
-      ]
-    }, {
-      "description": "The options given for keyword NOSE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.NOSE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.NOSE"
-      ]
-    }, {
-      "description": "The options given for keyword NOSE_PARAMETERS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.NOSE_PARAMETERS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.NOSE_PARAMETERS"
-      ]
-    }, {
-      "description": "The parameters for keyword NOSE_PARAMETERS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.NOSE_PARAMETERS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.NOSE_PARAMETERS"
-      ]
-    }, {
-      "description": "The parameters for keyword NOSE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.NOSE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.NOSE"
-      ]
-    }, {
-      "description": "The options given for keyword ODIIS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ODIIS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ODIIS"
-      ]
-    }, {
-      "description": "The parameters for keyword ODIIS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ODIIS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ODIIS"
-      ]
-    }, {
-      "description": "The options given for keyword OPTIMIZE_GEOMETRY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.OPTIMIZE_GEOMETRY_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.OPTIMIZE_GEOMETRY"
-      ]
-    }, {
-      "description": "The parameters for keyword OPTIMIZE_GEOMETRY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.OPTIMIZE_GEOMETRY_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.OPTIMIZE_GEOMETRY"
-      ]
-    }, {
-      "description": "The options given for keyword OPTIMIZE_WAVEFUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.OPTIMIZE_WAVEFUNCTION_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.OPTIMIZE_WAVEFUNCTION"
-      ]
-    }, {
-      "description": "The parameters for keyword OPTIMIZE_WAVEFUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.OPTIMIZE_WAVEFUNCTION_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.OPTIMIZE_WAVEFUNCTION"
-      ]
-    }, {
-      "description": "The options given for keyword ORBITAL_HARDNESS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ORBITAL_HARDNESS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ORBITAL_HARDNESS"
-      ]
-    }, {
-      "description": "The parameters for keyword ORBITAL_HARDNESS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ORBITAL_HARDNESS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ORBITAL_HARDNESS"
-      ]
-    }, {
-      "description": "The options given for keyword ORTHOGONALIZATION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ORTHOGONALIZATION_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ORTHOGONALIZATION"
-      ]
-    }, {
-      "description": "The parameters for keyword ORTHOGONALIZATION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ORTHOGONALIZATION_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ORTHOGONALIZATION"
-      ]
-    }, {
-      "description": "The options given for keyword PATH_INTEGRAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.PATH_INTEGRAL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.PATH_INTEGRAL"
-      ]
-    }, {
-      "description": "The parameters for keyword PATH_INTEGRAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.PATH_INTEGRAL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.PATH_INTEGRAL"
-      ]
-    }, {
-      "description": "The options given for keyword PATH_MINIMIZATION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.PATH_MINIMIZATION_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.PATH_MINIMIZATION"
-      ]
-    }, {
-      "description": "The parameters for keyword PATH_MINIMIZATION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.PATH_MINIMIZATION_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.PATH_MINIMIZATION"
-      ]
-    }, {
-      "description": "The options given for keyword PATH_SAMPLING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.PATH_SAMPLING_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.PATH_SAMPLING"
-      ]
-    }, {
-      "description": "The parameters for keyword PATH_SAMPLING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.PATH_SAMPLING_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.PATH_SAMPLING"
-      ]
-    }, {
-      "description": "The options given for keyword PCG.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.PCG_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.PCG"
-      ]
-    }, {
-      "description": "The parameters for keyword PCG.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.PCG_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.PCG"
-      ]
-    }, {
-      "description": "The options given for keyword PRFO_NSVIB.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.PRFO_NSVIB_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.PRFO_NSVIB"
-      ]
-    }, {
-      "description": "The parameters for keyword PRFO_NSVIB.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.PRFO_NSVIB_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.PRFO_NSVIB"
-      ]
-    }, {
-      "description": "The options given for keyword PRFO.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.PRFO_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.PRFO"
-      ]
-    }, {
-      "description": "The parameters for keyword PRFO.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.PRFO_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.PRFO"
-      ]
-    }, {
-      "description": "The options given for keyword PRINT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.PRINT_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.PRINT"
-      ]
-    }, {
-      "description": "The parameters for keyword PRINT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.PRINT_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.PRINT"
-      ]
-    }, {
-      "description": "The options given for keyword PRNGSEED.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.PRNGSEED_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.PRNGSEED"
-      ]
-    }, {
-      "description": "The parameters for keyword PRNGSEED.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.PRNGSEED_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.PRNGSEED"
-      ]
-    }, {
-      "description": "The options given for keyword PROJECT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.PROJECT_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.PROJECT"
-      ]
-    }, {
-      "description": "The parameters for keyword PROJECT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.PROJECT_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.PROJECT"
-      ]
-    }, {
-      "description": "The options given for keyword PROPAGATION_SPECTRA.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.PROPAGATION_SPECTRA_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.PROPAGATION_SPECTRA"
-      ]
-    }, {
-      "description": "The parameters for keyword PROPAGATION_SPECTRA.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.PROPAGATION_SPECTRA_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.PROPAGATION_SPECTRA"
-      ]
-    }, {
-      "description": "The options given for keyword PROPERTIES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.PROPERTIES_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.PROPERTIES"
-      ]
-    }, {
-      "description": "The parameters for keyword PROPERTIES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.PROPERTIES_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.PROPERTIES"
-      ]
-    }, {
-      "description": "The options given for keyword QMMM.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.QMMM_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.QMMM"
-      ]
-    }, {
-      "description": "The parameters for keyword QMMM.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.QMMM_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.QMMM"
-      ]
-    }, {
-      "description": "The options given for keyword QUENCH.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.QUENCH_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.QUENCH"
-      ]
-    }, {
-      "description": "The parameters for keyword QUENCH.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.QUENCH_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.QUENCH"
-      ]
-    }, {
-      "description": "The options given for keyword RANDOMIZE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.RANDOMIZE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.RANDOMIZE"
-      ]
-    }, {
-      "description": "The parameters for keyword RANDOMIZE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.RANDOMIZE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.RANDOMIZE"
-      ]
-    }, {
-      "description": "The options given for keyword RATTLE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.RATTLE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.RATTLE"
-      ]
-    }, {
-      "description": "The parameters for keyword RATTLE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.RATTLE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.RATTLE"
-      ]
-    }, {
-      "description": "The options given for keyword REAL_SPACE_WFN_KEEP.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.REAL_SPACE_WFN_KEEP_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.REAL_SPACE_WFN_KEEP"
-      ]
-    }, {
-      "description": "The parameters for keyword REAL_SPACE_WFN_KEEP.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.REAL_SPACE_WFN_KEEP_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.REAL_SPACE_WFN_KEEP"
-      ]
-    }, {
-      "description": "The options given for keyword RESCALE_OLD_VELOCITIES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.RESCALE_OLD_VELOCITIES_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.RESCALE_OLD_VELOCITIES"
-      ]
-    }, {
-      "description": "The parameters for keyword RESCALE_OLD_VELOCITIES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.RESCALE_OLD_VELOCITIES_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.RESCALE_OLD_VELOCITIES"
-      ]
-    }, {
-      "description": "The options given for keyword RESTART.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.RESTART_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.RESTART"
-      ]
-    }, {
-      "description": "The parameters for keyword RESTART.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.RESTART_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.RESTART"
-      ]
-    }, {
-      "description": "The options given for keyword RESTFILE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.RESTFILE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.RESTFILE"
-      ]
-    }, {
-      "description": "The parameters for keyword RESTFILE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.RESTFILE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.RESTFILE"
-      ]
-    }, {
-      "description": "The options given for keyword REVERSE_VELOCITIES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.REVERSE_VELOCITIES_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.REVERSE_VELOCITIES"
-      ]
-    }, {
-      "description": "The parameters for keyword REVERSE_VELOCITIES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.REVERSE_VELOCITIES_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.REVERSE_VELOCITIES"
-      ]
-    }, {
-      "description": "The options given for keyword RHOOUT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.RHOOUT_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.RHOOUT"
-      ]
-    }, {
-      "description": "The parameters for keyword RHOOUT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.RHOOUT_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.RHOOUT"
-      ]
-    }, {
-      "description": "The options given for keyword ROKS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ROKS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ROKS"
-      ]
-    }, {
-      "description": "The parameters for keyword ROKS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.ROKS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.ROKS"
-      ]
-    }, {
-      "description": "The options given for keyword SCALED_MASSES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.SCALED_MASSES_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.SCALED_MASSES"
-      ]
-    }, {
-      "description": "The parameters for keyword SCALED_MASSES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.SCALED_MASSES_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.SCALED_MASSES"
-      ]
-    }, {
-      "description": "The options given for keyword SHIFT_POTENTIAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.SHIFT_POTENTIAL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.SHIFT_POTENTIAL"
-      ]
-    }, {
-      "description": "The parameters for keyword SHIFT_POTENTIAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.SHIFT_POTENTIAL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.SHIFT_POTENTIAL"
-      ]
-    }, {
-      "description": "The options given for keyword SPLINE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.SPLINE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.SPLINE"
-      ]
-    }, {
-      "description": "The parameters for keyword SPLINE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.SPLINE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.SPLINE"
-      ]
-    }, {
-      "description": "The options given for keyword SSIC.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.SSIC_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.SSIC"
-      ]
-    }, {
-      "description": "The parameters for keyword SSIC.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.SSIC_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.SSIC"
-      ]
-    }, {
-      "description": "The options given for keyword STEEPEST_DESCENT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.STEEPEST_DESCENT_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.STEEPEST_DESCENT"
-      ]
-    }, {
-      "description": "The parameters for keyword STEEPEST_DESCENT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.STEEPEST_DESCENT_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.STEEPEST_DESCENT"
-      ]
-    }, {
-      "description": "The options given for keyword STRUCTURE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.STRUCTURE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.STRUCTURE"
-      ]
-    }, {
-      "description": "The parameters for keyword STRUCTURE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.STRUCTURE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.STRUCTURE"
-      ]
-    }, {
-      "description": "The options given for keyword SUBTRACT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.SUBTRACT_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.SUBTRACT"
-      ]
-    }, {
-      "description": "The parameters for keyword SUBTRACT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.SUBTRACT_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.SUBTRACT"
-      ]
-    }, {
-      "description": "The options given for keyword SURFACE_HOPPING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.SURFACE_HOPPING_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.SURFACE_HOPPING"
-      ]
-    }, {
-      "description": "The parameters for keyword SURFACE_HOPPING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.SURFACE_HOPPING_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.SURFACE_HOPPING"
-      ]
-    }, {
-      "description": "The options given for keyword TDDFT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.TDDFT_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.TDDFT"
-      ]
-    }, {
-      "description": "The parameters for keyword TDDFT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.TDDFT_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.TDDFT"
-      ]
-    }, {
-      "description": "The options given for keyword TEMPCONTROL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.TEMPCONTROL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.TEMPCONTROL"
-      ]
-    }, {
-      "description": "The parameters for keyword TEMPCONTROL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.TEMPCONTROL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.TEMPCONTROL"
-      ]
-    }, {
-      "description": "The options given for keyword TEMPERATURE_ELECTRON.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.TEMPERATURE_ELECTRON_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.TEMPERATURE_ELECTRON"
-      ]
-    }, {
-      "description": "The parameters for keyword TEMPERATURE_ELECTRON.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.TEMPERATURE_ELECTRON_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.TEMPERATURE_ELECTRON"
-      ]
-    }, {
-      "description": "The options given for keyword TEMPERATURE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.TEMPERATURE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.TEMPERATURE"
-      ]
-    }, {
-      "description": "The parameters for keyword TEMPERATURE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.TEMPERATURE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.TEMPERATURE"
-      ]
-    }, {
-      "description": "The options given for keyword TIMESTEP_ELECTRONS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.TIMESTEP_ELECTRONS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.TIMESTEP_ELECTRONS"
-      ]
-    }, {
-      "description": "The parameters for keyword TIMESTEP_ELECTRONS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.TIMESTEP_ELECTRONS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.TIMESTEP_ELECTRONS"
-      ]
-    }, {
-      "description": "The options given for keyword TIMESTEP_IONS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.TIMESTEP_IONS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.TIMESTEP_IONS"
-      ]
-    }, {
-      "description": "The parameters for keyword TIMESTEP_IONS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.TIMESTEP_IONS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.TIMESTEP_IONS"
-      ]
-    }, {
-      "description": "The options given for keyword TIMESTEP.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.TIMESTEP_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.TIMESTEP"
-      ]
-    }, {
-      "description": "The parameters for keyword TIMESTEP.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.TIMESTEP_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.TIMESTEP"
-      ]
-    }, {
-      "description": "The options given for keyword TRACE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.TRACE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.TRACE"
-      ]
-    }, {
-      "description": "The parameters for keyword TRACE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.TRACE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.TRACE"
-      ]
-    }, {
-      "description": "The options given for keyword TRAJECTORY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.TRAJECTORY_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.TRAJECTORY"
-      ]
-    }, {
-      "description": "The parameters for keyword TRAJECTORY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.TRAJECTORY_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.TRAJECTORY"
-      ]
-    }, {
-      "description": "The options given for keyword TROTTER_FACTOR.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.TROTTER_FACTOR_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.TROTTER_FACTOR"
-      ]
-    }, {
-      "description": "The parameters for keyword TROTTER_FACTOR.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.TROTTER_FACTOR_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.TROTTER_FACTOR"
-      ]
-    }, {
-      "description": "The options given for keyword TROTTER_FACTORIZATION_OFF.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.TROTTER_FACTORIZATION_OFF_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.TROTTER_FACTORIZATION_OFF"
-      ]
-    }, {
-      "description": "The parameters for keyword TROTTER_FACTORIZATION_OFF.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.TROTTER_FACTORIZATION_OFF_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.TROTTER_FACTORIZATION_OFF"
-      ]
-    }, {
-      "description": "The options given for keyword VDW_CORRECTION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.VDW_CORRECTION_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.VDW_CORRECTION"
-      ]
-    }, {
-      "description": "The parameters for keyword VDW_CORRECTION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.VDW_CORRECTION_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.VDW_CORRECTION"
-      ]
-    }, {
-      "description": "The options given for keyword VDW_WANNIER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.VDW_WANNIER_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.VDW_WANNIER"
-      ]
-    }, {
-      "description": "The parameters for keyword VDW_WANNIER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.VDW_WANNIER_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.VDW_WANNIER"
-      ]
-    }, {
-      "description": "The options given for keyword VGFACTOR.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.VGFACTOR_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.VGFACTOR"
-      ]
-    }, {
-      "description": "The parameters for keyword VGFACTOR.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.VGFACTOR_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.VGFACTOR"
-      ]
-    }, {
-      "description": "The options given for keyword VIBRATIONAL_ANALYSIS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.VIBRATIONAL_ANALYSIS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.VIBRATIONAL_ANALYSIS"
-      ]
-    }, {
-      "description": "The parameters for keyword VIBRATIONAL_ANALYSIS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.VIBRATIONAL_ANALYSIS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.VIBRATIONAL_ANALYSIS"
-      ]
-    }, {
-      "description": "The options given for keyword VMIRROR.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.VMIRROR_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.VMIRROR"
-      ]
-    }, {
-      "description": "The parameters for keyword VMIRROR.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.VMIRROR_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.VMIRROR"
-      ]
-    }, {
-      "description": "The options given for keyword WANNIER_DOS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.WANNIER_DOS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.WANNIER_DOS"
-      ]
-    }, {
-      "description": "The parameters for keyword WANNIER_DOS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.WANNIER_DOS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.WANNIER_DOS"
-      ]
-    }, {
-      "description": "The options given for keyword WANNIER_MOLECULAR.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.WANNIER_MOLECULAR_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.WANNIER_MOLECULAR"
-      ]
-    }, {
-      "description": "The parameters for keyword WANNIER_MOLECULAR.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.WANNIER_MOLECULAR_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.WANNIER_MOLECULAR"
-      ]
-    }, {
-      "description": "The options given for keyword WANNIER_NPROC.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.WANNIER_NPROC_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.WANNIER_NPROC"
-      ]
-    }, {
-      "description": "The parameters for keyword WANNIER_NPROC.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.WANNIER_NPROC_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.WANNIER_NPROC"
-      ]
-    }, {
-      "description": "The options given for keyword WANNIER_OPTIMIZATION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.WANNIER_OPTIMIZATION_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.WANNIER_OPTIMIZATION"
-      ]
-    }, {
-      "description": "The parameters for keyword WANNIER_OPTIMIZATION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.WANNIER_OPTIMIZATION_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.WANNIER_OPTIMIZATION"
-      ]
-    }, {
-      "description": "The options given for keyword WANNIER_PARAMETER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.WANNIER_PARAMETER_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.WANNIER_PARAMETER"
-      ]
-    }, {
-      "description": "The parameters for keyword WANNIER_PARAMETER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.WANNIER_PARAMETER_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.WANNIER_PARAMETER"
-      ]
-    }, {
-      "description": "The options given for keyword WANNIER_REFERENCE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.WANNIER_REFERENCE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.WANNIER_REFERENCE"
-      ]
-    }, {
-      "description": "The parameters for keyword WANNIER_REFERENCE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.WANNIER_REFERENCE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.WANNIER_REFERENCE"
-      ]
-    }, {
-      "description": "The options given for keyword WANNIER_SERIAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.WANNIER_SERIAL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.WANNIER_SERIAL"
-      ]
-    }, {
-      "description": "The parameters for keyword WANNIER_SERIAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.WANNIER_SERIAL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.WANNIER_SERIAL"
-      ]
-    }, {
-      "description": "The options given for keyword WANNIER_TYPE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.WANNIER_TYPE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.WANNIER_TYPE"
-      ]
-    }, {
-      "description": "The parameters for keyword WANNIER_TYPE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.WANNIER_TYPE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.WANNIER_TYPE"
-      ]
-    }, {
-      "description": "The options given for keyword WANNIER_WFNOUT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.WANNIER_WFNOUT_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.WANNIER_WFNOUT"
-      ]
-    }, {
-      "description": "The parameters for keyword WANNIER_WFNOUT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.WANNIER_WFNOUT_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.WANNIER_WFNOUT"
-      ]
-    }, {
-      "description": "The options given for keyword WOUT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.WOUT_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.WOUT"
-      ]
-    }, {
-      "description": "The parameters for keyword WOUT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD.WOUT_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD.WOUT"
-      ]
-    }, {
-      "description": "The parameters that are present in the section CPMD even without a keyword.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_CPMD_default_keyword",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The options given for keyword ACM0.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.ACM0_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.ACM0"
-      ]
-    }, {
-      "description": "The parameters for keyword ACM0.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.ACM0_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.ACM0"
-      ]
-    }, {
-      "description": "The options given for keyword ACM1.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.ACM1_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.ACM1"
-      ]
-    }, {
-      "description": "The parameters for keyword ACM1.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.ACM1_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.ACM1"
-      ]
-    }, {
-      "description": "The options given for keyword ACM3.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.ACM3_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.ACM3"
-      ]
-    }, {
-      "description": "The parameters for keyword ACM3.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.ACM3_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.ACM3"
-      ]
-    }, {
-      "description": "The options given for keyword BECKE_BETA.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.BECKE_BETA_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.BECKE_BETA"
-      ]
-    }, {
-      "description": "The parameters for keyword BECKE_BETA.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.BECKE_BETA_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.BECKE_BETA"
-      ]
-    }, {
-      "description": "The options given for keyword EXCHANGE_CORRELATION_TABLE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.EXCHANGE_CORRELATION_TABLE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.EXCHANGE_CORRELATION_TABLE"
-      ]
-    }, {
-      "description": "The parameters for keyword EXCHANGE_CORRELATION_TABLE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.EXCHANGE_CORRELATION_TABLE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.EXCHANGE_CORRELATION_TABLE"
-      ]
-    }, {
-      "description": "The options given for keyword FUNCTIONAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.FUNCTIONAL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.FUNCTIONAL"
-      ]
-    }, {
-      "description": "The parameters for keyword FUNCTIONAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.FUNCTIONAL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.FUNCTIONAL"
-      ]
-    }, {
-      "description": "The options given for keyword GRADIENT_CORRECTION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.GRADIENT_CORRECTION_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.GRADIENT_CORRECTION"
-      ]
-    }, {
-      "description": "The parameters for keyword GRADIENT_CORRECTION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.GRADIENT_CORRECTION_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.GRADIENT_CORRECTION"
-      ]
-    }, {
-      "description": "The options given for keyword HARTREE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.HARTREE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.HARTREE"
-      ]
-    }, {
-      "description": "The parameters for keyword HARTREE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.HARTREE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.HARTREE"
-      ]
-    }, {
-      "description": "The options given for keyword HFX_SCREENING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.HFX_SCREENING_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.HFX_SCREENING"
-      ]
-    }, {
-      "description": "The parameters for keyword HFX_SCREENING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.HFX_SCREENING_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.HFX_SCREENING"
-      ]
-    }, {
-      "description": "The options given for keyword LDA_CORRELATION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.LDA_CORRELATION_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.LDA_CORRELATION"
-      ]
-    }, {
-      "description": "The parameters for keyword LDA_CORRELATION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.LDA_CORRELATION_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.LDA_CORRELATION"
-      ]
-    }, {
-      "description": "The options given for keyword LR_KERNEL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.LR_KERNEL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.LR_KERNEL"
-      ]
-    }, {
-      "description": "The parameters for keyword LR_KERNEL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.LR_KERNEL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.LR_KERNEL"
-      ]
-    }, {
-      "description": "The options given for keyword NEWCODE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.NEWCODE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.NEWCODE"
-      ]
-    }, {
-      "description": "The parameters for keyword NEWCODE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.NEWCODE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.NEWCODE"
-      ]
-    }, {
-      "description": "The options given for keyword OLDCODE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.OLDCODE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.OLDCODE"
-      ]
-    }, {
-      "description": "The parameters for keyword OLDCODE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.OLDCODE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.OLDCODE"
-      ]
-    }, {
-      "description": "The options given for keyword REFUNCT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.REFUNCT_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.REFUNCT"
-      ]
-    }, {
-      "description": "The parameters for keyword REFUNCT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.REFUNCT_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.REFUNCT"
-      ]
-    }, {
-      "description": "The options given for keyword SLATER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.SLATER_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.SLATER"
-      ]
-    }, {
-      "description": "The parameters for keyword SLATER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.SLATER_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.SLATER"
-      ]
-    }, {
-      "description": "The options given for keyword SMOOTH.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.SMOOTH_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.SMOOTH"
-      ]
-    }, {
-      "description": "The parameters for keyword SMOOTH.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT.SMOOTH_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT.SMOOTH"
-      ]
-    }, {
-      "description": "The parameters that are present in the section DFT even without a keyword.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_DFT_default_keyword",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_DFT"
-      ]
-    }, {
-      "description": "The parameters that are present in the section EXTE even without a keyword.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_EXTE_default_keyword",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_EXTE"
-      ]
-    }, {
-      "description": "The options given for keyword DIAGONAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_HARDNESS.DIAGONAL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_HARDNESS.DIAGONAL"
-      ]
-    }, {
-      "description": "The parameters for keyword DIAGONAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_HARDNESS.DIAGONAL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_HARDNESS.DIAGONAL"
-      ]
-    }, {
-      "description": "The options given for keyword ORBITALS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_HARDNESS.ORBITALS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_HARDNESS.ORBITALS"
-      ]
-    }, {
-      "description": "The parameters for keyword ORBITALS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_HARDNESS.ORBITALS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_HARDNESS.ORBITALS"
-      ]
-    }, {
-      "description": "The options given for keyword REFATOM.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_HARDNESS.REFATOM_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_HARDNESS.REFATOM"
-      ]
-    }, {
-      "description": "The parameters for keyword REFATOM.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_HARDNESS.REFATOM_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_HARDNESS.REFATOM"
-      ]
-    }, {
-      "description": "The parameters that are present in the section HARDNESS even without a keyword.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_HARDNESS_default_keyword",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_HARDNESS"
-      ]
-    }, {
-      "description": "The parameters that are present in the section INFO even without a keyword.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_INFO_default_keyword",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_INFO"
-      ]
-    }, {
-      "description": "The options given for keyword DIFF_FORMULA.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_LINRES.DIFF_FORMULA_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_LINRES.DIFF_FORMULA"
-      ]
-    }, {
-      "description": "The parameters for keyword DIFF_FORMULA.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_LINRES.DIFF_FORMULA_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_LINRES.DIFF_FORMULA"
-      ]
-    }, {
-      "description": "The options given for keyword GAUGE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_LINRES.GAUGE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_LINRES.GAUGE"
-      ]
-    }, {
-      "description": "The parameters for keyword GAUGE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_LINRES.GAUGE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_LINRES.GAUGE"
-      ]
-    }, {
-      "description": "The options given for keyword HTHRS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_LINRES.HTHRS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_LINRES.HTHRS"
-      ]
-    }, {
-      "description": "The parameters for keyword HTHRS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_LINRES.HTHRS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_LINRES.HTHRS"
-      ]
-    }, {
-      "description": "The options given for keyword OPTIMIZER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_LINRES.OPTIMIZER_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_LINRES.OPTIMIZER"
-      ]
-    }, {
-      "description": "The parameters for keyword OPTIMIZER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_LINRES.OPTIMIZER_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_LINRES.OPTIMIZER"
-      ]
-    }, {
-      "description": "The options given for keyword STEPLENGTH.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_LINRES.STEPLENGTH_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_LINRES.STEPLENGTH"
-      ]
-    }, {
-      "description": "The parameters for keyword STEPLENGTH.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_LINRES.STEPLENGTH_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_LINRES.STEPLENGTH"
-      ]
-    }, {
-      "description": "The options given for keyword THAUTO.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_LINRES.THAUTO_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_LINRES.THAUTO"
-      ]
-    }, {
-      "description": "The parameters for keyword THAUTO.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_LINRES.THAUTO_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_LINRES.THAUTO"
-      ]
-    }, {
-      "description": "The options given for keyword ZDIIS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_LINRES.ZDIIS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_LINRES.ZDIIS"
-      ]
-    }, {
-      "description": "The parameters for keyword ZDIIS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_LINRES.ZDIIS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_LINRES.ZDIIS"
-      ]
-    }, {
-      "description": "The parameters that are present in the section LINRES even without a keyword.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_LINRES_default_keyword",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_LINRES"
-      ]
-    }, {
-      "description": "The options given for keyword ALPHA.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PATH.ALPHA_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PATH.ALPHA"
-      ]
-    }, {
-      "description": "The parameters for keyword ALPHA.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PATH.ALPHA_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PATH.ALPHA"
-      ]
-    }, {
-      "description": "The options given for keyword FACTOR.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PATH.FACTOR_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PATH.FACTOR"
-      ]
-    }, {
-      "description": "The parameters for keyword FACTOR.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PATH.FACTOR_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PATH.FACTOR"
-      ]
-    }, {
-      "description": "The options given for keyword NEQUI.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PATH.NEQUI_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PATH.NEQUI"
-      ]
-    }, {
-      "description": "The parameters for keyword NEQUI.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PATH.NEQUI_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PATH.NEQUI"
-      ]
-    }, {
-      "description": "The options given for keyword NLOOP.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PATH.NLOOP_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PATH.NLOOP"
-      ]
-    }, {
-      "description": "The parameters for keyword NLOOP.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PATH.NLOOP_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PATH.NLOOP"
-      ]
-    }, {
-      "description": "The options given for keyword NPREVIOUS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PATH.NPREVIOUS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PATH.NPREVIOUS"
-      ]
-    }, {
-      "description": "The parameters for keyword NPREVIOUS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PATH.NPREVIOUS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PATH.NPREVIOUS"
-      ]
-    }, {
-      "description": "The options given for keyword REPLICA_NUMBER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PATH.REPLICA_NUMBER_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PATH.REPLICA_NUMBER"
-      ]
-    }, {
-      "description": "The parameters for keyword REPLICA_NUMBER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PATH.REPLICA_NUMBER_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PATH.REPLICA_NUMBER"
-      ]
-    }, {
-      "description": "The parameters that are present in the section PATH even without a keyword.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PATH_default_keyword",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PATH"
-      ]
-    }, {
-      "description": "The options given for keyword CENTROID_DYNAMICS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.CENTROID_DYNAMICS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.CENTROID_DYNAMICS"
-      ]
-    }, {
-      "description": "The parameters for keyword CENTROID_DYNAMICS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.CENTROID_DYNAMICS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.CENTROID_DYNAMICS"
-      ]
-    }, {
-      "description": "The options given for keyword CLASSICAL_TEST.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.CLASSICAL_TEST_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.CLASSICAL_TEST"
-      ]
-    }, {
-      "description": "The parameters for keyword CLASSICAL_TEST.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.CLASSICAL_TEST_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.CLASSICAL_TEST"
-      ]
-    }, {
-      "description": "The options given for keyword DEBROGLIE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.DEBROGLIE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.DEBROGLIE"
-      ]
-    }, {
-      "description": "The parameters for keyword DEBROGLIE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.DEBROGLIE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.DEBROGLIE"
-      ]
-    }, {
-      "description": "The options given for keyword FACMASS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.FACMASS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.FACMASS"
-      ]
-    }, {
-      "description": "The parameters for keyword FACMASS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.FACMASS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.FACMASS"
-      ]
-    }, {
-      "description": "The options given for keyword GENERATE_REPLICAS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.GENERATE_REPLICAS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.GENERATE_REPLICAS"
-      ]
-    }, {
-      "description": "The parameters for keyword GENERATE_REPLICAS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.GENERATE_REPLICAS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.GENERATE_REPLICAS"
-      ]
-    }, {
-      "description": "The options given for keyword INITIALIZATION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.INITIALIZATION_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.INITIALIZATION"
-      ]
-    }, {
-      "description": "The parameters for keyword INITIALIZATION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.INITIALIZATION_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.INITIALIZATION"
-      ]
-    }, {
-      "description": "The options given for keyword NORMAL_MODES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.NORMAL_MODES_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.NORMAL_MODES"
-      ]
-    }, {
-      "description": "The parameters for keyword NORMAL_MODES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.NORMAL_MODES_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.NORMAL_MODES"
-      ]
-    }, {
-      "description": "The options given for keyword OUTPUT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.OUTPUT_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.OUTPUT"
-      ]
-    }, {
-      "description": "The parameters for keyword OUTPUT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.OUTPUT_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.OUTPUT"
-      ]
-    }, {
-      "description": "The options given for keyword PRINT_LEVEL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.PRINT_LEVEL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.PRINT_LEVEL"
-      ]
-    }, {
-      "description": "The parameters for keyword PRINT_LEVEL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.PRINT_LEVEL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.PRINT_LEVEL"
-      ]
-    }, {
-      "description": "The options given for keyword PROCESSOR_GROUPS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.PROCESSOR_GROUPS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.PROCESSOR_GROUPS"
-      ]
-    }, {
-      "description": "The parameters for keyword PROCESSOR_GROUPS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.PROCESSOR_GROUPS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.PROCESSOR_GROUPS"
-      ]
-    }, {
-      "description": "The options given for keyword READ_REPLICAS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.READ_REPLICAS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.READ_REPLICAS"
-      ]
-    }, {
-      "description": "The parameters for keyword READ_REPLICAS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.READ_REPLICAS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.READ_REPLICAS"
-      ]
-    }, {
-      "description": "The options given for keyword STAGING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.STAGING_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.STAGING"
-      ]
-    }, {
-      "description": "The parameters for keyword STAGING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.STAGING_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.STAGING"
-      ]
-    }, {
-      "description": "The options given for keyword TROTTER_DIMENSION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.TROTTER_DIMENSION_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.TROTTER_DIMENSION"
-      ]
-    }, {
-      "description": "The parameters for keyword TROTTER_DIMENSION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD.TROTTER_DIMENSION_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD.TROTTER_DIMENSION"
-      ]
-    }, {
-      "description": "The parameters that are present in the section PIMD even without a keyword.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PIMD_default_keyword",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PIMD"
-      ]
-    }, {
-      "description": "The options given for keyword AVERAGED_POTENTIAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.AVERAGED_POTENTIAL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.AVERAGED_POTENTIAL"
-      ]
-    }, {
-      "description": "The parameters for keyword AVERAGED_POTENTIAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.AVERAGED_POTENTIAL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.AVERAGED_POTENTIAL"
-      ]
-    }, {
-      "description": "The options given for keyword CHARGES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.CHARGES_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.CHARGES"
-      ]
-    }, {
-      "description": "The parameters for keyword CHARGES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.CHARGES_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.CHARGES"
-      ]
-    }, {
-      "description": "The options given for keyword CONDUCTIVITY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.CONDUCTIVITY_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.CONDUCTIVITY"
-      ]
-    }, {
-      "description": "The parameters for keyword CONDUCTIVITY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.CONDUCTIVITY_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.CONDUCTIVITY"
-      ]
-    }, {
-      "description": "The options given for keyword CORE_SPECTRA.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.CORE_SPECTRA_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.CORE_SPECTRA"
-      ]
-    }, {
-      "description": "The parameters for keyword CORE_SPECTRA.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.CORE_SPECTRA_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.CORE_SPECTRA"
-      ]
-    }, {
-      "description": "The options given for keyword CUBECENTER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.CUBECENTER_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.CUBECENTER"
-      ]
-    }, {
-      "description": "The parameters for keyword CUBECENTER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.CUBECENTER_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.CUBECENTER"
-      ]
-    }, {
-      "description": "The options given for keyword CUBEFILE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.CUBEFILE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.CUBEFILE"
-      ]
-    }, {
-      "description": "The parameters for keyword CUBEFILE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.CUBEFILE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.CUBEFILE"
-      ]
-    }, {
-      "description": "The options given for keyword DIPOLE_MOMENT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.DIPOLE_MOMENT_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.DIPOLE_MOMENT"
-      ]
-    }, {
-      "description": "The parameters for keyword DIPOLE_MOMENT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.DIPOLE_MOMENT_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.DIPOLE_MOMENT"
-      ]
-    }, {
-      "description": "The options given for keyword EXCITED_DIPOLE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.EXCITED_DIPOLE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.EXCITED_DIPOLE"
-      ]
-    }, {
-      "description": "The parameters for keyword EXCITED_DIPOLE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.EXCITED_DIPOLE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.EXCITED_DIPOLE"
-      ]
-    }, {
-      "description": "The options given for keyword LDOS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.LDOS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.LDOS"
-      ]
-    }, {
-      "description": "The parameters for keyword LDOS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.LDOS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.LDOS"
-      ]
-    }, {
-      "description": "The options given for keyword LOCAL_DIPOLE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.LOCAL_DIPOLE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.LOCAL_DIPOLE"
-      ]
-    }, {
-      "description": "The parameters for keyword LOCAL_DIPOLE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.LOCAL_DIPOLE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.LOCAL_DIPOLE"
-      ]
-    }, {
-      "description": "The options given for keyword LOCALIZE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.LOCALIZE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.LOCALIZE"
-      ]
-    }, {
-      "description": "The parameters for keyword LOCALIZE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.LOCALIZE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.LOCALIZE"
-      ]
-    }, {
-      "description": "The options given for keyword NOPRINT_ORBITALS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.NOPRINT_ORBITALS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.NOPRINT_ORBITALS"
-      ]
-    }, {
-      "description": "The parameters for keyword NOPRINT_ORBITALS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.NOPRINT_ORBITALS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.NOPRINT_ORBITALS"
-      ]
-    }, {
-      "description": "The options given for keyword OPTIMIZE_SLATER_EXPONENTS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.OPTIMIZE_SLATER_EXPONENTS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.OPTIMIZE_SLATER_EXPONENTS"
-      ]
-    }, {
-      "description": "The parameters for keyword OPTIMIZE_SLATER_EXPONENTS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.OPTIMIZE_SLATER_EXPONENTS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.OPTIMIZE_SLATER_EXPONENTS"
-      ]
-    }, {
-      "description": "The options given for keyword POLARISABILITY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.POLARISABILITY_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.POLARISABILITY"
-      ]
-    }, {
-      "description": "The parameters for keyword POLARISABILITY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.POLARISABILITY_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.POLARISABILITY"
-      ]
-    }, {
-      "description": "The options given for keyword POPULATION_ANALYSIS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.POPULATION_ANALYSIS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.POPULATION_ANALYSIS"
-      ]
-    }, {
-      "description": "The parameters for keyword POPULATION_ANALYSIS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.POPULATION_ANALYSIS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.POPULATION_ANALYSIS"
-      ]
-    }, {
-      "description": "The options given for keyword PROJECT_WAVEFUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.PROJECT_WAVEFUNCTION_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.PROJECT_WAVEFUNCTION"
-      ]
-    }, {
-      "description": "The parameters for keyword PROJECT_WAVEFUNCTION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.PROJECT_WAVEFUNCTION_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.PROJECT_WAVEFUNCTION"
-      ]
-    }, {
-      "description": "The options given for keyword TRANSITION_MOMENT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.TRANSITION_MOMENT_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.TRANSITION_MOMENT"
-      ]
-    }, {
-      "description": "The parameters for keyword TRANSITION_MOMENT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP.TRANSITION_MOMENT_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP.TRANSITION_MOMENT"
-      ]
-    }, {
-      "description": "The parameters that are present in the section PROP even without a keyword.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PROP_default_keyword",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PROP"
-      ]
-    }, {
-      "description": "The options given for keyword ACCURACY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PTDDFT.ACCURACY_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PTDDFT.ACCURACY"
-      ]
-    }, {
-      "description": "The parameters for keyword ACCURACY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PTDDFT.ACCURACY_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PTDDFT.ACCURACY"
-      ]
-    }, {
-      "description": "The options given for keyword PIPULSE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PTDDFT.PIPULSE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PTDDFT.PIPULSE"
-      ]
-    }, {
-      "description": "The parameters for keyword PIPULSE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PTDDFT.PIPULSE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PTDDFT.PIPULSE"
-      ]
-    }, {
-      "description": "The options given for keyword RESTFILE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PTDDFT.RESTFILE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PTDDFT.RESTFILE"
-      ]
-    }, {
-      "description": "The parameters for keyword RESTFILE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PTDDFT.RESTFILE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PTDDFT.RESTFILE"
-      ]
-    }, {
-      "description": "The parameters that are present in the section PTDDFT even without a keyword.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_PTDDFT_default_keyword",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_PTDDFT"
-      ]
-    }, {
-      "description": "The options given for keyword AMBER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.AMBER_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.AMBER"
-      ]
-    }, {
-      "description": "The parameters for keyword AMBER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.AMBER_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.AMBER"
-      ]
-    }, {
-      "description": "The options given for keyword BOX_TOLERANCE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.BOX_TOLERANCE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.BOX_TOLERANCE"
-      ]
-    }, {
-      "description": "The parameters for keyword BOX_TOLERANCE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.BOX_TOLERANCE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.BOX_TOLERANCE"
-      ]
-    }, {
-      "description": "The options given for keyword BOX_WALLS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.BOX_WALLS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.BOX_WALLS"
-      ]
-    }, {
-      "description": "The parameters for keyword BOX_WALLS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.BOX_WALLS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.BOX_WALLS"
-      ]
-    }, {
-      "description": "The options given for keyword CAPPING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.CAPPING_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.CAPPING"
-      ]
-    }, {
-      "description": "The parameters for keyword CAPPING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.CAPPING_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.CAPPING"
-      ]
-    }, {
-      "description": "The options given for keyword COORDINATES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.COORDINATES_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.COORDINATES"
-      ]
-    }, {
-      "description": "The parameters for keyword COORDINATES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.COORDINATES_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.COORDINATES"
-      ]
-    }, {
-      "description": "The options given for keyword ELECTROSTATIC_COUPLING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.ELECTROSTATIC_COUPLING_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.ELECTROSTATIC_COUPLING"
-      ]
-    }, {
-      "description": "The parameters for keyword ELECTROSTATIC_COUPLING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.ELECTROSTATIC_COUPLING_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.ELECTROSTATIC_COUPLING"
-      ]
-    }, {
-      "description": "The options given for keyword ESPWEIGHT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.ESPWEIGHT_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.ESPWEIGHT"
-      ]
-    }, {
-      "description": "The parameters for keyword ESPWEIGHT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.ESPWEIGHT_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.ESPWEIGHT"
-      ]
-    }, {
-      "description": "The options given for keyword EXCLUSION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.EXCLUSION_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.EXCLUSION"
-      ]
-    }, {
-      "description": "The parameters for keyword EXCLUSION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.EXCLUSION_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.EXCLUSION"
-      ]
-    }, {
-      "description": "The options given for keyword FLEXIBLE_WATER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.FLEXIBLE_WATER_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.FLEXIBLE_WATER"
-      ]
-    }, {
-      "description": "The parameters for keyword FLEXIBLE_WATER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.FLEXIBLE_WATER_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.FLEXIBLE_WATER"
-      ]
-    }, {
-      "description": "The options given for keyword GROMOS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.GROMOS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.GROMOS"
-      ]
-    }, {
-      "description": "The parameters for keyword GROMOS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.GROMOS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.GROMOS"
-      ]
-    }, {
-      "description": "The options given for keyword HIRSHFELD.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.HIRSHFELD_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.HIRSHFELD"
-      ]
-    }, {
-      "description": "The parameters for keyword HIRSHFELD.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.HIRSHFELD_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.HIRSHFELD"
-      ]
-    }, {
-      "description": "The options given for keyword INPUT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.INPUT_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.INPUT"
-      ]
-    }, {
-      "description": "The parameters for keyword INPUT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.INPUT_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.INPUT"
-      ]
-    }, {
-      "description": "The options given for keyword MAXNN.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.MAXNN_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.MAXNN"
-      ]
-    }, {
-      "description": "The parameters for keyword MAXNN.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.MAXNN_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.MAXNN"
-      ]
-    }, {
-      "description": "The options given for keyword NOSPLIT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.NOSPLIT_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.NOSPLIT"
-      ]
-    }, {
-      "description": "The parameters for keyword NOSPLIT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.NOSPLIT_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.NOSPLIT"
-      ]
-    }, {
-      "description": "The options given for keyword RESTART_TRAJECTORY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.RESTART_TRAJECTORY_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.RESTART_TRAJECTORY"
-      ]
-    }, {
-      "description": "The parameters for keyword RESTART_TRAJECTORY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.RESTART_TRAJECTORY_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.RESTART_TRAJECTORY"
-      ]
-    }, {
-      "description": "The options given for keyword SAMPLE_INTERACTING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.SAMPLE_INTERACTING_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.SAMPLE_INTERACTING"
-      ]
-    }, {
-      "description": "The parameters for keyword SAMPLE_INTERACTING.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.SAMPLE_INTERACTING_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.SAMPLE_INTERACTING"
-      ]
-    }, {
-      "description": "The options given for keyword SPLIT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.SPLIT_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.SPLIT"
-      ]
-    }, {
-      "description": "The parameters for keyword SPLIT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.SPLIT_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.SPLIT"
-      ]
-    }, {
-      "description": "The options given for keyword TIMINGS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.TIMINGS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.TIMINGS"
-      ]
-    }, {
-      "description": "The parameters for keyword TIMINGS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.TIMINGS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.TIMINGS"
-      ]
-    }, {
-      "description": "The options given for keyword TOPOLOGY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.TOPOLOGY_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.TOPOLOGY"
-      ]
-    }, {
-      "description": "The parameters for keyword TOPOLOGY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.TOPOLOGY_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.TOPOLOGY"
-      ]
-    }, {
-      "description": "The options given for keyword UPDATE_LIST.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.UPDATE_LIST_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.UPDATE_LIST"
-      ]
-    }, {
-      "description": "The parameters for keyword UPDATE_LIST.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.UPDATE_LIST_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.UPDATE_LIST"
-      ]
-    }, {
-      "description": "The options given for keyword VERBOSE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.VERBOSE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.VERBOSE"
-      ]
-    }, {
-      "description": "The parameters for keyword VERBOSE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.VERBOSE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.VERBOSE"
-      ]
-    }, {
-      "description": "The options given for keyword WRITE_LOCALTEMP.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.WRITE_LOCALTEMP_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.WRITE_LOCALTEMP"
-      ]
-    }, {
-      "description": "The parameters for keyword WRITE_LOCALTEMP.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM.WRITE_LOCALTEMP_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM.WRITE_LOCALTEMP"
-      ]
-    }, {
-      "description": "The parameters that are present in the section QMMM even without a keyword.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_QMMM_default_keyword",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": "The options given for keyword DISCARD.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.DISCARD_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.DISCARD"
-      ]
-    }, {
-      "description": "The parameters for keyword DISCARD.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.DISCARD_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.DISCARD"
-      ]
-    }, {
-      "description": "The options given for keyword EIGENSYSTEM.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.EIGENSYSTEM_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.EIGENSYSTEM"
-      ]
-    }, {
-      "description": "The parameters for keyword EIGENSYSTEM.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.EIGENSYSTEM_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.EIGENSYSTEM"
-      ]
-    }, {
-      "description": "The options given for keyword EPR.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.EPR_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.EPR"
-      ]
-    }, {
-      "description": "The parameters for keyword EPR.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.EPR_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.EPR"
-      ]
-    }, {
-      "description": "The options given for keyword FUKUI.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.FUKUI_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.FUKUI"
-      ]
-    }, {
-      "description": "The parameters for keyword FUKUI.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.FUKUI_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.FUKUI"
-      ]
-    }, {
-      "description": "The options given for keyword HARDNESS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.HARDNESS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.HARDNESS"
-      ]
-    }, {
-      "description": "The parameters for keyword HARDNESS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.HARDNESS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.HARDNESS"
-      ]
-    }, {
-      "description": "The options given for keyword INTERACTION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.INTERACTION_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.INTERACTION"
-      ]
-    }, {
-      "description": "The parameters for keyword INTERACTION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.INTERACTION_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.INTERACTION"
-      ]
-    }, {
-      "description": "The options given for keyword KEEPREALSPACE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.KEEPREALSPACE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.KEEPREALSPACE"
-      ]
-    }, {
-      "description": "The parameters for keyword KEEPREALSPACE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.KEEPREALSPACE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.KEEPREALSPACE"
-      ]
-    }, {
-      "description": "The options given for keyword KPERT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.KPERT_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.KPERT"
-      ]
-    }, {
-      "description": "The parameters for keyword KPERT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.KPERT_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.KPERT"
-      ]
-    }, {
-      "description": "The options given for keyword LANCZOS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.LANCZOS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.LANCZOS"
-      ]
-    }, {
-      "description": "The parameters for keyword LANCZOS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.LANCZOS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.LANCZOS"
-      ]
-    }, {
-      "description": "The options given for keyword NMR.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.NMR_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.NMR"
-      ]
-    }, {
-      "description": "The parameters for keyword NMR.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.NMR_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.NMR"
-      ]
-    }, {
-      "description": "The options given for keyword NOOPT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.NOOPT_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.NOOPT"
-      ]
-    }, {
-      "description": "The parameters for keyword NOOPT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.NOOPT_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.NOOPT"
-      ]
-    }, {
-      "description": "The options given for keyword OACP.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.OACP_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.OACP"
-      ]
-    }, {
-      "description": "The parameters for keyword OACP.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.OACP_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.OACP"
-      ]
-    }, {
-      "description": "The options given for keyword PHONON.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.PHONON_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.PHONON"
-      ]
-    }, {
-      "description": "The parameters for keyword PHONON.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.PHONON_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.PHONON"
-      ]
-    }, {
-      "description": "The options given for keyword POLAK.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.POLAK_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.POLAK"
-      ]
-    }, {
-      "description": "The parameters for keyword POLAK.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.POLAK_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.POLAK"
-      ]
-    }, {
-      "description": "The options given for keyword RAMAN.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.RAMAN_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.RAMAN"
-      ]
-    }, {
-      "description": "The parameters for keyword RAMAN.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.RAMAN_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.RAMAN"
-      ]
-    }, {
-      "description": "The options given for keyword TIGHTPREC.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.TIGHTPREC_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.TIGHTPREC"
-      ]
-    }, {
-      "description": "The parameters for keyword TIGHTPREC.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP.TIGHTPREC_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP.TIGHTPREC"
-      ]
-    }, {
-      "description": "The parameters that are present in the section RESP even without a keyword.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_RESP_default_keyword",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_RESP"
-      ]
-    }, {
-      "description": "The options given for keyword ACCEPTOR.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.ACCEPTOR_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.ACCEPTOR"
-      ]
-    }, {
-      "description": "The parameters for keyword ACCEPTOR.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.ACCEPTOR_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.ACCEPTOR"
-      ]
-    }, {
-      "description": "The options given for keyword ANGSTROM.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.ANGSTROM_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.ANGSTROM"
-      ]
-    }, {
-      "description": "The parameters for keyword ANGSTROM.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.ANGSTROM_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.ANGSTROM"
-      ]
-    }, {
-      "description": "The options given for keyword CELL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.CELL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.CELL"
-      ]
-    }, {
-      "description": "The parameters for keyword CELL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.CELL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.CELL"
-      ]
-    }, {
-      "description": "The options given for keyword CHARGE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.CHARGE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.CHARGE"
-      ]
-    }, {
-      "description": "The parameters for keyword CHARGE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.CHARGE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.CHARGE"
-      ]
-    }, {
-      "description": "The options given for keyword CHECK_SYMMETRY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.CHECK_SYMMETRY_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.CHECK_SYMMETRY"
-      ]
-    }, {
-      "description": "The parameters for keyword CHECK_SYMMETRY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.CHECK_SYMMETRY_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.CHECK_SYMMETRY"
-      ]
-    }, {
-      "description": "The options given for keyword CLASSICAL_CELL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.CLASSICAL_CELL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.CLASSICAL_CELL"
-      ]
-    }, {
-      "description": "The parameters for keyword CLASSICAL_CELL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.CLASSICAL_CELL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.CLASSICAL_CELL"
-      ]
-    }, {
-      "description": "The options given for keyword CLUSTER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.CLUSTER_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.CLUSTER"
-      ]
-    }, {
-      "description": "The parameters for keyword CLUSTER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.CLUSTER_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.CLUSTER"
-      ]
-    }, {
-      "description": "The options given for keyword CONSTANT_CUTOFF.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.CONSTANT_CUTOFF_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.CONSTANT_CUTOFF"
-      ]
-    }, {
-      "description": "The parameters for keyword CONSTANT_CUTOFF.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.CONSTANT_CUTOFF_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.CONSTANT_CUTOFF"
-      ]
-    }, {
-      "description": "The options given for keyword COUPLINGS_LINRES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.COUPLINGS_LINRES_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.COUPLINGS_LINRES"
-      ]
-    }, {
-      "description": "The parameters for keyword COUPLINGS_LINRES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.COUPLINGS_LINRES_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.COUPLINGS_LINRES"
-      ]
-    }, {
-      "description": "The options given for keyword COUPLINGS_NSURF.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.COUPLINGS_NSURF_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.COUPLINGS_NSURF"
-      ]
-    }, {
-      "description": "The parameters for keyword COUPLINGS_NSURF.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.COUPLINGS_NSURF_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.COUPLINGS_NSURF"
-      ]
-    }, {
-      "description": "The options given for keyword COUPLINGS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.COUPLINGS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.COUPLINGS"
-      ]
-    }, {
-      "description": "The parameters for keyword COUPLINGS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.COUPLINGS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.COUPLINGS"
-      ]
-    }, {
-      "description": "The options given for keyword CUTOFF.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.CUTOFF_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.CUTOFF"
-      ]
-    }, {
-      "description": "The parameters for keyword CUTOFF.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.CUTOFF_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.CUTOFF"
-      ]
-    }, {
-      "description": "The options given for keyword DENSITY_CUTOFF.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.DENSITY_CUTOFF_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.DENSITY_CUTOFF"
-      ]
-    }, {
-      "description": "The parameters for keyword DENSITY_CUTOFF.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.DENSITY_CUTOFF_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.DENSITY_CUTOFF"
-      ]
-    }, {
-      "description": "The options given for keyword DONOR.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.DONOR_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.DONOR"
-      ]
-    }, {
-      "description": "The parameters for keyword DONOR.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.DONOR_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.DONOR"
-      ]
-    }, {
-      "description": "The options given for keyword DUAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.DUAL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.DUAL"
-      ]
-    }, {
-      "description": "The parameters for keyword DUAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.DUAL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.DUAL"
-      ]
-    }, {
-      "description": "The options given for keyword ENERGY_PROFILE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.ENERGY_PROFILE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.ENERGY_PROFILE"
-      ]
-    }, {
-      "description": "The parameters for keyword ENERGY_PROFILE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.ENERGY_PROFILE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.ENERGY_PROFILE"
-      ]
-    }, {
-      "description": "The options given for keyword EXTERNAL_FIELD.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.EXTERNAL_FIELD_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.EXTERNAL_FIELD"
-      ]
-    }, {
-      "description": "The parameters for keyword EXTERNAL_FIELD.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.EXTERNAL_FIELD_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.EXTERNAL_FIELD"
-      ]
-    }, {
-      "description": "The options given for keyword HFX_CUTOFF.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.HFX_CUTOFF_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.HFX_CUTOFF"
-      ]
-    }, {
-      "description": "The parameters for keyword HFX_CUTOFF.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.HFX_CUTOFF_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.HFX_CUTOFF"
-      ]
-    }, {
-      "description": "The options given for keyword ISOTROPIC_CELL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.ISOTROPIC_CELL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.ISOTROPIC_CELL"
-      ]
-    }, {
-      "description": "The parameters for keyword ISOTROPIC_CELL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.ISOTROPIC_CELL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.ISOTROPIC_CELL"
-      ]
-    }, {
-      "description": "The options given for keyword KPOINTS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.KPOINTS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.KPOINTS"
-      ]
-    }, {
-      "description": "The parameters for keyword KPOINTS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.KPOINTS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.KPOINTS"
-      ]
-    }, {
-      "description": "The options given for keyword LOW_SPIN_EXCITATION_LSETS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.LOW_SPIN_EXCITATION_LSETS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.LOW_SPIN_EXCITATION_LSETS"
-      ]
-    }, {
-      "description": "The parameters for keyword LOW_SPIN_EXCITATION_LSETS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.LOW_SPIN_EXCITATION_LSETS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.LOW_SPIN_EXCITATION_LSETS"
-      ]
-    }, {
-      "description": "The options given for keyword LOW_SPIN_EXCITATION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.LOW_SPIN_EXCITATION_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.LOW_SPIN_EXCITATION"
-      ]
-    }, {
-      "description": "The parameters for keyword LOW_SPIN_EXCITATION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.LOW_SPIN_EXCITATION_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.LOW_SPIN_EXCITATION"
-      ]
-    }, {
-      "description": "The options given for keyword LSE_PARAMETERS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.LSE_PARAMETERS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.LSE_PARAMETERS"
-      ]
-    }, {
-      "description": "The parameters for keyword LSE_PARAMETERS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.LSE_PARAMETERS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.LSE_PARAMETERS"
-      ]
-    }, {
-      "description": "The options given for keyword MESH.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.MESH_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.MESH"
-      ]
-    }, {
-      "description": "The parameters for keyword MESH.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.MESH_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.MESH"
-      ]
-    }, {
-      "description": "The options given for keyword MULTIPLICITY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.MULTIPLICITY_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.MULTIPLICITY"
-      ]
-    }, {
-      "description": "The parameters for keyword MULTIPLICITY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.MULTIPLICITY_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.MULTIPLICITY"
-      ]
-    }, {
-      "description": "The options given for keyword NSUP.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.NSUP_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.NSUP"
-      ]
-    }, {
-      "description": "The parameters for keyword NSUP.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.NSUP_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.NSUP"
-      ]
-    }, {
-      "description": "The options given for keyword OCCUPATION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.OCCUPATION_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.OCCUPATION"
-      ]
-    }, {
-      "description": "The parameters for keyword OCCUPATION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.OCCUPATION_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.OCCUPATION"
-      ]
-    }, {
-      "description": "The options given for keyword POINT_GROUP.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.POINT_GROUP_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.POINT_GROUP"
-      ]
-    }, {
-      "description": "The parameters for keyword POINT_GROUP.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.POINT_GROUP_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.POINT_GROUP"
-      ]
-    }, {
-      "description": "The options given for keyword POISSON_SOLVER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.POISSON_SOLVER_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.POISSON_SOLVER"
-      ]
-    }, {
-      "description": "The parameters for keyword POISSON_SOLVER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.POISSON_SOLVER_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.POISSON_SOLVER"
-      ]
-    }, {
-      "description": "The options given for keyword POLYMER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.POLYMER_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.POLYMER"
-      ]
-    }, {
-      "description": "The parameters for keyword POLYMER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.POLYMER_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.POLYMER"
-      ]
-    }, {
-      "description": "The options given for keyword PRESSURE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.PRESSURE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.PRESSURE"
-      ]
-    }, {
-      "description": "The parameters for keyword PRESSURE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.PRESSURE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.PRESSURE"
-      ]
-    }, {
-      "description": "The options given for keyword REFERENCE_CELL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.REFERENCE_CELL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.REFERENCE_CELL"
-      ]
-    }, {
-      "description": "The parameters for keyword REFERENCE_CELL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.REFERENCE_CELL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.REFERENCE_CELL"
-      ]
-    }, {
-      "description": "The options given for keyword SCALE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.SCALE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.SCALE"
-      ]
-    }, {
-      "description": "The parameters for keyword SCALE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.SCALE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.SCALE"
-      ]
-    }, {
-      "description": "The options given for keyword STATES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.STATES_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.STATES"
-      ]
-    }, {
-      "description": "The parameters for keyword STATES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.STATES_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.STATES"
-      ]
-    }, {
-      "description": "The options given for keyword SURFACE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.SURFACE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.SURFACE"
-      ]
-    }, {
-      "description": "The parameters for keyword SURFACE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.SURFACE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.SURFACE"
-      ]
-    }, {
-      "description": "The options given for keyword SYMMETRIZE_COORDINATES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.SYMMETRIZE_COORDINATES_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.SYMMETRIZE_COORDINATES"
-      ]
-    }, {
-      "description": "The parameters for keyword SYMMETRIZE_COORDINATES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.SYMMETRIZE_COORDINATES_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.SYMMETRIZE_COORDINATES"
-      ]
-    }, {
-      "description": "The options given for keyword SYMMETRY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.SYMMETRY_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.SYMMETRY"
-      ]
-    }, {
-      "description": "The parameters for keyword SYMMETRY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.SYMMETRY_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.SYMMETRY"
-      ]
-    }, {
-      "description": "The options given for keyword TESR.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.TESR_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.TESR"
-      ]
-    }, {
-      "description": "The parameters for keyword TESR.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.TESR_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.TESR"
-      ]
-    }, {
-      "description": "The options given for keyword WCUT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.WCUT_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.WCUT"
-      ]
-    }, {
-      "description": "The parameters for keyword WCUT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.WCUT_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.WCUT"
-      ]
-    }, {
-      "description": "The options given for keyword WGAUSS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.WGAUSS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.WGAUSS"
-      ]
-    }, {
-      "description": "The parameters for keyword WGAUSS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.WGAUSS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.WGAUSS"
-      ]
-    }, {
-      "description": "The options given for keyword ZFLEXIBLE_CELL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.ZFLEXIBLE_CELL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.ZFLEXIBLE_CELL"
-      ]
-    }, {
-      "description": "The parameters for keyword ZFLEXIBLE_CELL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM.ZFLEXIBLE_CELL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM.ZFLEXIBLE_CELL"
-      ]
-    }, {
-      "description": "The parameters that are present in the section SYSTEM even without a keyword.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_SYSTEM_default_keyword",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "The options given for keyword DAVIDSON_RDIIS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT.DAVIDSON_RDIIS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT.DAVIDSON_RDIIS"
-      ]
-    }, {
-      "description": "The parameters for keyword DAVIDSON_RDIIS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT.DAVIDSON_RDIIS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT.DAVIDSON_RDIIS"
-      ]
-    }, {
-      "description": "The options given for keyword DIAGONALIZER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT.DIAGONALIZER_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT.DIAGONALIZER"
-      ]
-    }, {
-      "description": "The parameters for keyword DIAGONALIZER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT.DIAGONALIZER_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT.DIAGONALIZER"
-      ]
-    }, {
-      "description": "The options given for keyword EXTPOT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT.EXTPOT_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT.EXTPOT"
-      ]
-    }, {
-      "description": "The parameters for keyword EXTPOT.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT.EXTPOT_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT.EXTPOT"
-      ]
-    }, {
-      "description": "The options given for keyword FORCE_STATE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT.FORCE_STATE_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT.FORCE_STATE"
-      ]
-    }, {
-      "description": "The parameters for keyword FORCE_STATE.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT.FORCE_STATE_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT.FORCE_STATE"
-      ]
-    }, {
-      "description": "The options given for keyword LOCALIZATION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT.LOCALIZATION_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT.LOCALIZATION"
-      ]
-    }, {
-      "description": "The parameters for keyword LOCALIZATION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT.LOCALIZATION_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT.LOCALIZATION"
-      ]
-    }, {
-      "description": "The options given for keyword MOLECULAR_STATES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT.MOLECULAR_STATES_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT.MOLECULAR_STATES"
-      ]
-    }, {
-      "description": "The parameters for keyword MOLECULAR_STATES.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT.MOLECULAR_STATES_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT.MOLECULAR_STATES"
-      ]
-    }, {
-      "description": "The options given for keyword PCG_PARAMETER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT.PCG_PARAMETER_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT.PCG_PARAMETER"
-      ]
-    }, {
-      "description": "The parameters for keyword PCG_PARAMETER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT.PCG_PARAMETER_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT.PCG_PARAMETER"
-      ]
-    }, {
-      "description": "The options given for keyword PROPERTY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT.PROPERTY_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT.PROPERTY"
-      ]
-    }, {
-      "description": "The parameters for keyword PROPERTY.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT.PROPERTY_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT.PROPERTY"
-      ]
-    }, {
-      "description": "The options given for keyword REORDER_LOCAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT.REORDER_LOCAL_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT.REORDER_LOCAL"
-      ]
-    }, {
-      "description": "The parameters for keyword REORDER_LOCAL.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT.REORDER_LOCAL_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT.REORDER_LOCAL"
-      ]
-    }, {
-      "description": "The options given for keyword REORDER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT.REORDER_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT.REORDER"
-      ]
-    }, {
-      "description": "The parameters for keyword REORDER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT.REORDER_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT.REORDER"
-      ]
-    }, {
-      "description": "The options given for keyword ROTATION_PARAMETER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT.ROTATION_PARAMETER_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT.ROTATION_PARAMETER"
-      ]
-    }, {
-      "description": "The parameters for keyword ROTATION_PARAMETER.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT.ROTATION_PARAMETER_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT.ROTATION_PARAMETER"
-      ]
-    }, {
-      "description": "The parameters that are present in the section TDDFT even without a keyword.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_TDDFT_default_keyword",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_TDDFT"
-      ]
-    }, {
-      "description": "The options given for keyword VDW_PARAMETERS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_VDW.VDW_PARAMETERS_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_VDW.VDW_PARAMETERS"
-      ]
-    }, {
-      "description": "The parameters for keyword VDW_PARAMETERS.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_VDW.VDW_PARAMETERS_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_VDW.VDW_PARAMETERS"
-      ]
-    }, {
-      "description": "The options given for keyword WANNIER_CORRECTION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_VDW.WANNIER_CORRECTION_options",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_VDW.WANNIER_CORRECTION"
-      ]
-    }, {
-      "description": "The parameters for keyword WANNIER_CORRECTION.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_VDW.WANNIER_CORRECTION_parameters",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_VDW.WANNIER_CORRECTION"
-      ]
-    }, {
-      "description": "The parameters that are present in the section VDW even without a keyword.",
-      "dtypeStr": "C",
-      "name": "x_cpmd_input_VDW_default_keyword",
-      "shape": [],
-      "superNames": [
-        "x_cpmd_section_input_VDW"
-      ]
-    }, {
-      "description": "Changes the default charge (0) of the atoms for the initial guess to the values read from the next line. One value per atomic species has to be given.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_ATOMS.ATOMIC_CHARGES",
-      "superNames": [
-        "x_cpmd_section_input_ATOMS"
-      ]
-    }, {
-      "description": "The buildup of the empirical Hessian can be affected. You can either add or delete bonds. The number of changed bonds is read from the next line. This line is followed by the description of the bonds. The format is  {\\sl \\{ ATOM1 \\ \\ ATOM2 \\ \\ FLAG\\} }. \\hfill  {\\sl ATOM1} and {\\sl ATOM2} are the numbers of the atoms involved in the bond. A {\\sl FLAG} of $-1$ causes a bond to be deleted and a {\\sl FLAG} of $1$ a bond to be added. \\hfill Example:  {\\tt \\begin{tabular}{ccc} \\multicolumn{3}{l}{\\bf CHANGE BONDS} 2 &   &          1 & 2 & +1       6 & 8 & -1 \\end{tabular} } ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_ATOMS.CHANGE_BONDS",
-      "superNames": [
-        "x_cpmd_section_input_ATOMS"
-      ]
-    }, {
-      "description": "The use of this label activates a spherical gaussian confinement potential in the calculation of the form factor of pseudopotentials. In the next line(s) two parameters for each atomic species must be supplied: the amplitude $\\alpha$ and the cut off radius $r_c$. The gaussian spherical amplitude is computed as $A=\\pi ^{3/2}r_c^3\\cdot \\alpha$ and the gaussian confinement potential reads \\begin{equation*} V({\\bf G}) = \\sum_{\\bf G} A \\cdot |{\\bf G}|\\cdot e^{-G^2r_c^2/4} \\label{pconf} \\end{equation*} being {\\bf G} the G-vectors, although in practice the loop runs only on the G-shells $G=|{\\bf G}|$.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_ATOMS.CONFINEMENT_POTENTIAL",
-      "superNames": [
-        "x_cpmd_section_input_ATOMS"
-      ]
-    }, {
-      "description": "The definition of dummy atoms follows this keyword. Three different kinds of dummy atoms are implemented. Type 1 is fixed in space, type 2 lies at the arithmetic mean, type 3 at the center of mass of the coordinates of real atoms.  % For types 2, 3 and 4 you can also have a %      negative weight (NOTE: works only for restraints). The first line contains the total number of dummy atoms. The following lines start with the type label {\\bf TYPE1, TYPE2, TYPE3, TYPE4}. For type 1 dummy atoms the label is followed by the Cartesian coordinates.  For type 2 and type 3 dummy atoms the first number specifies the total number of atoms involved in the definition of the dummy atom. Then the number of these atoms has to be specified on the same line. A negative number of atoms stands for all atoms. For type 4, the dummy atom is defined as a weigthed average of coordinates of real atoms with user-supplied weights. This feature is useful e.~g. in constrained dynamics, because allows to modify positions and weights of dummy atoms according to some relevant quantity such as forces on selected atoms. % A negative atom index means that a negative weight is assigned % to this atom (works only with restraints)  Example:   {\\tt \\begin{tabular}{llll} \\multicolumn{4}{l}{\\bf DUMMY ATOMS } 3           &     &     &           {\\bf TYPE1} & 0.0 & 0.0 & 0.0       {\\bf TYPE2} & 2   & 1   & 4         {\\bf TYPE3} & -1 \\end{tabular} }  Note: Indices of dummy atoms always start with total-number-of-atoms plus 1. In the case of a Gromos-QM/MM interface simulations with dummy hydrogen atoms for capping, it is total-number-of-atoms plus number-of-dummy-hydrogens plus 1",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_ATOMS.DUMMY_ATOMS",
-      "superNames": [
-        "x_cpmd_section_input_ATOMS"
-      ]
-    }, {
-      "description": "The number of generator atoms for each species are read from the next line.  These atoms are used together with the point group information to generate all other atomic positions. The input still has to have entries for all atoms but their coordinates are overwritten. Also the total number of atoms per species has to be correct.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_ATOMS.GENERATE_COORDINATES",
-      "superNames": [
-        "x_cpmd_section_input_ATOMS"
-      ]
-    }, {
-      "description": "Changes the default masses of the atoms.  \n This keyword has to be followed by {\\sl NSP} lines (number of atom types). In each line the new mass (in a.m.u.) of the respective species has to be specified (in order of their definition).",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_ATOMS.ISOTOPE",
-      "superNames": [
-        "x_cpmd_section_input_ATOMS"
-      ]
-    }, {
-      "description": "Assign special movie atom types to the species. The types are read from the next line. Values from 0 to 5 were allowed in the original MOVIE format.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_ATOMS.MOVIE_TYPE",
-      "superNames": [
-        "x_cpmd_section_input_ATOMS"
-      ]
-    }, {
-      "description": "Atoms and pseudopotentials and related parameters (\\textbf{required}).",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_ATOMS",
-      "superNames": [
-        "x_cpmd_section_input"
-      ]
-    }, {
-      "description": "Atomic basis sets for properties or initial guess ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_BASIS",
-      "superNames": [
-        "x_cpmd_section_input"
-      ]
-    }, {
-      "description": "Freeze the quantum atoms and performs a classical MD on the others (in QMMM mode only !).",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CLASSIC.FREEZE_QUANTUM",
-      "superNames": [
-        "x_cpmd_section_input_CLASSIC"
-      ]
-    }, {
-      "description": "Not documented",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CLASSIC.FULL_TRAJECTORY",
-      "superNames": [
-        "x_cpmd_section_input_CLASSIC"
-      ]
-    }, {
-      "description": "Not documented",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CLASSIC.PRINT_COORDINATES",
-      "superNames": [
-        "x_cpmd_section_input_CLASSIC"
-      ]
-    }, {
-      "description": "Not documented",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CLASSIC.PRINT_FF",
-      "superNames": [
-        "x_cpmd_section_input_CLASSIC"
-      ]
-    }, {
-      "description": "Simple classical code interface  ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CLASSIC",
-      "superNames": [
-        "x_cpmd_section_input"
-      ]
-    }, {
-      "description": "Mixing used during optimization of geometry or molecular dynamics. Parameter read in the next line. \n \\textbf{Default} value is \\defaultvalue{0.9}",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.ALEXANDER_MIXING",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Perform the matrix transpose (AllToAll communication) in the 3D FFT using single/double precision numbers. Default is to use double precision numbers.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.ALLTOALL",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Anderson mixing for the electronic density during self-consistent iterations. In the next line the parameter (between 0 and 1) for the Anderson mixing is read. \n \\textbf{Default} is \\defaultvalue{0.2}. \n With the additional option $N=n$ a mixing parameter can be specified for different threshold densities. $n$ different thresholds can be set. The program reads $n$ lines, each with a threshold density and an Anderson mixing parameter.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.ANDERSON_MIXING",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Scale the ionic, electronic, or cell velocities every time step. The scaling factor is read from the next line.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.ANNEALING",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "This keyword is used to control some special features related to benchmarks. If you want to know more, have a look in the source code.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.BENCHMARK",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Use a simple Berendsen-type thermostat\\cite{Berendsen84} to control the respective temperature of ions, electrons, or cell. The target temperature and time constant $\\tau$ (in a.u.) are read from the next line.  These thermostats are a gentler alternative to the \\refkeyword{TEMPCONTROL} mechanism to thermalize a system. For production runs, please use the corresponding \\refkeyword{NOSE} or \\refkeyword{LANGEVIN} thermostats, as the Berendsen scheme does not represent any defined statistical mechanical ensemble. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.BERENDSEN",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Use a quasi-Newton method for optimization of the ionic positions. The approximated Hessian is updated using the Broyden-Fletcher-Goldfarb-Shano procedure~\\cite{Fletcher80}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.BFGS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Parameter read in from next line. {\\sl NSTBLK}  Defines the minimal number of states used per processor in the distributed linear algebra calculations. {\\bf Default} is to equally distribute states over all processors.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.BLOCKSIZE_STATES",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Computes the Bogoliubov correction for the energy of the Trotter approximation or not. \n {\\bf Default} is {\\bf no Bogoliubov correction}. \n The keyword has to appear after \\refkeyword{FREE ENERGY FUNCTIONAL}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.BOGOLIUBOV_CORRECTION",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The thickness parameter for soft, reflecting QM-box walls is read from the next line. This keyword allows to reverse the momentum of the particles (${\\bf p}_I \\rightarrow -{\\bf p}_I$) when they reach the walls of the simulation supercell in the case in which no periodic boundary conditions are applied. Specifically, in the unidimensional surface-like case, molecules departing from the surface are reflected back along the direction orthogonal to the surface, whereas in the bidimensional polymer-like case, they are reflected back in the two dimensons orthogonal to the \"polymer\" axis. Warning: This procedure, although keeping your particles inside the cell, affect the momentum conservation.  This feature is {\\bf disabled by default}",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.BOX_WALLS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Parameters read in from next line. {\\sl BROYMIX, ECUTBROY, W02BROY, NFRBROY, IBRESET, KERMIX}  These mean: \\hfill\\smallskip {\\sl BROYMIX}: \\hfill\\begin{minipage}[t]{10cm} Initial mixing, e.g. $0.1$; \\textbf{default} value is \\defaultvalue{0.5} \\end{minipage}  {\\sl ECUTBROY:} \\hfill\\begin{minipage}[t]{10cm} Cutoff for Broyden mixing. \\defaultvalue{DUAL*ECUT} is the best choice and the \\textbf{default} \\end{minipage}  {\\sl W02BROY:} \\hfill\\begin{minipage}[t]{10cm} $w_0^2$ parameter of Johnson~\\cite{Johnson88}. \\textbf{Default} \\defaultvalue{0.01} \\end{minipage}  {\\sl NFRBROY:} \\hfill\\begin{minipage}[t]{10cm} Number of Anderson mixing steps done before Broyden mixing. \\textbf{Default} is \\defaultvalue{0} \\end{minipage}  {\\sl IBRESET:} \\hfill\\begin{minipage}[t]{10cm} Number of Broyden vectors. $5$ is usually a good value and the default. \\end{minipage}  {\\sl KERMIX:} \\hfill\\begin{minipage}[t]{10cm} Kerker mixing according to the original deinition of Ref.~\\cite{Kerker}. By default the mixing parameter is set to 0. \\end{minipage}  You can also specify some parameters with the following syntax: \\textbf{[BROYMIX=}\\textsl{BROYMIX}\\textbf{]} \\textbf{[ECUTBROY=}\\textsl{ECUTBROY}\\textbf{]} \\textbf{[W02BROY=}\\textsl{W02BROY}\\textbf{]} \\textbf{[NFRBROY=}\\textsl{NFRBROY}\\textbf{]} \\textbf{[IBRESET=}\\textsl{IBRESET}\\textbf{]} \\textbf{[KERMIX=}\\textsl{KERMIX}\\textbf{]} Finally, you can use the keyword {\\bf DEFAULT} to use the default values.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.BROYDEN_MIXING",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Used to propagate the Kohn-Sham orbitals in \\refkeyword{MOLECULAR DYNAMICS} EH and \\refkeyword{PROPAGATION SPECTRA}. At present is the only propagation scheme availabe.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.CAYLEY",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The main switch for constrained DFT. Parameters $N_\\text{c}$, $V_\\text{init}$, and MAXSTEP are read from the next line. {\\bf NEWTON}, {\\bf DEKKER} (\\defaultvalue{off}) are switches to enable either the Newton or the Dekker optimisation scheme for the constraint. If neither of those are set a simple gradient scheme is used. {\\bf SPIN} (\\defaultvalue{off}) if activated the constraint will act on the spin density instead of the charge density. This may help against excessive spin contamination. {\\bf ALL} (\\defaultvalue{off}) activates dual spin and charge constraint, all inputs for $N_\\text{c}$ and $V_\\text{init}$ have to be given twice (first for charge then for spin) {\\bf PCGFI} (\\defaultvalue{off}) instructs CPMD to do PCG for the first V optimisation cycle regardles of the choice of optimiser. {\\bf RESWF} (\\defaultvalue{off}) if activated this switch re-initialises the wavefunction after each $V$ optimisation step. This is useful if the wavefunction convergence between the optimisation steps is slow. Usage in conjunction with \\refkeyword{INITIALIZE WAVEFUNCTION} RANDOM may help. {\\bf NOCCOR} (\\defaultvalue{off}) if activated this switch turns off cutoff correction for the forces. {\\bf HDA} (\\defaultvalue{off}) if activated this switch turns on the calculation of the transition matrix element between the constrained states given by $N_\\text{c}$ and $\\hat{N}_\\text{c}$ which is then read from the second line. For this keyword to take effect the \\refkeyword{OPTIMIZE WAVEFUNCTION} option has to be activated. Sub-options of {\\bf HDA} {\\bf AUTO} (\\defaultvalue{off}) if activated this switch lets CPMD choose the constraint values for the transition matrix calculation. $N_\\text{c}$ is chosen from the initial charge distribution and $\\hat{N}_\\text{c}=-N_\\text{c}$. It might be a good idea to use \\refkeyword{INITIALIZE WAVEFUNCTION} ATOMS and \\refkeyword{ATOMIC CHARGES} (\\&ATOM section) so that CPMD initialises the wavefunction with the desired pseudo wavefunction. {\\bf PHIOUT} (\\defaultvalue{off}) if activated this switch tells CPMD to write out the overlap matrices $\\Phi_\\text{AA},\\Phi_\\text{BB},\\Phi_\\text{AB},$ and $\\Phi_\\text{BA}$ to the file PHI\\_MAT. {\\bf PROJECT} (\\defaultvalue{off}) if activated this switch lets CPMD read in two reference states from RESTART.REF1 and RESTART.REF2 after the actual HDA calculation in order to project the two constrained states on them and thus calculate the diabatic transition matrix element in an orthogonalised ``dressed'' basis. If CDFT is activated the program writes the current $V$ value to CDFT\\_RESTART everytime the RESTART file is written.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.CDFT",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The center of mass is moved/not moved to the center of the computational box in a calculation with the cluster option. This is only done when the coordinates are read from the input file.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.CENTER_MOLECULE",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Check sanity of all dynamically allocated arrays whenever a change in the allocation is done. By default memory is checked only at break points.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.CHECK_MEMORY",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Not documented.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.CLASSTRESS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The fictitious mass of the cell in atomic units is read from the next line.  \\textbf{Default} value is \\defaultvalue{200}",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.CMASS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Read in two wavefunctions from RESTART.R1 and RESTART.R2 and combine them into RESTART.1 which can then be used in an FODFT calculations. The option NONORTH disables orthogonalisation of the combined WF's. Parameters NTOT1, NTOT2, NSUP1, NSUP2 are read from the next line. NTOT1/NTOT2 total number of electrons in state 1/2 (mandatory). NSUP1/NSUP2 number of alpha electrons in state 1/2 (only LSD). If the option REFLECT is given a fifth parameter (CM\\_DIR) is read and the WF given in RESTART.R2 will be either mirrored through the centre of the box (CM\\_DIR=0), mirrored through the central yz-plane of the box (CM\\_DIR=1) or if CM\\_DIR=4 mirrored through the central yz-plane and translated in x direction by CM\\_DR (sixth parameter to be read). If the option SAB is set, write out the overlap matrix element between orbitals K and L. Parameters K and L are read from the next line. After combining the wavefunctions CPMD will exit. For this option to work the RESTART option and \\refkeyword{OPTIMIZE WAVEFUNCTION} have to be activated.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.COMBINE_SYSTEMS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Write the wavefunctions with nn bytes precision to the restart file.  Possible choices are \\texttt{WRITE32}, \\texttt{WRITE16}, \\texttt{WRITE8} and \\texttt{WRITEAO}.  \\texttt{WRITE32} corresponds to the compress option in older versions. \\texttt{WRITEAO} stores the wavefunction as a projection on atomic basis sets. The atomic basis set can be specified in the section \\&BASIS \\ldots \\&END. If this input section is missing a default basis from Slater type orbitals is constructed. See section~\\ref{input:basis} for more details.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.COMPRESS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "For the electrons, the keyword is equivalent to \\refkeyword{PCG}. The \\texttt{NOPRECONDITIONING} parameter only applies for electrons. For the ions the conjugate gradients scheme is used to relax the atomic positions.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.CONJUGATE_GRADIENTS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The adaptive convergence criteria for the wavefunction during a geometry optimization are specified. For more informations, see~\\cite{LSCAL}. The ratio {\\sl TOLAD} between the smallest maximum component of the nuclear gradient reached so far and the maximum allowed component of the electronic {\\bf gradient} is specified with {\\bf CONVERGENCE ADAPT}. This criterion is switched off once the value {\\sl TOLOG} given with {\\bf CONVERGENCE ORBITALS} is reached. By default, the adaptive gradient criterion is not active. A reasonable value for the parameter {\\sl TOLAD} is 0.02. \n If the parameter {\\sl TOLENE} is given with {\\bf CONVERGENCE ENERGY}, in addition to the gradient criterion for the wavefunction, the energy change between two wavefunction optimization cycles must be smaller than the energy change of the last accepted geometry change multiplied by {\\sl TOLENE} for the wavefunction to be considered converged. By default, the adaptive energy criterion is not active. It is particularly useful for {\\bf transition state search} with P-RFO, where the trust radius is based on the quality of energy prediction. A reasonable value for {\\sl TOLENE} is 0.05. \n To save CPU time, the gradient on the ions is only calculated if the wavefunction is almost converged. The parameter {\\sl TOLFOR} given with {\\bf CONVERGENCE CALFOR} is the ratio between the convergence criteria for the wavefunction and the criteria whether the gradient on the ions is to be calculated. \\textbf{Default} value for {\\sl TOLFOR} is \\defaultvalue{3.0}. \n If the wavefunction is very slowly converging during a geometry optimization, a small nuclear displacement can help. The parameter {\\sl NSTCNV} is given with {\\bf CONVERGENCE RELAX}. Every {\\sl NSTCNV} wavefunction optimization cycles, the convergence criteria for the wavefunction are relaxed by a factor of two. A geometry optimization step resets the criteria to the unrelaxed values. By default, the criteria for wavefunction convergence are never relaxed. \n When starting a geometry optimization from an unconverged wavefunction, the nuclear gradient and therefore the adaptive tolerance of the electronic gradient is not known. To avoid the {\\bf full convergence} criterion to be applied at the beginning, a convergence criterion for the wavefunction of the initial geometry can be supplied with {\\bf CONVERGENCE INITIAL}. By default, the initial convergence criterion is equal to the full convergence criterion.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.CONVERGENCE",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Activates convergence zones for the wavefunction during the \\refkeyword{CDFT} constraint minimisation. If SET is set the parameters CZONE1, CZONE2, and CZONE3 are read from the next line and CZLIMIT1 and CZLIMIT2 from the line after. CZONE1 \\defaultvalue{$10^{-3}$},CZONE2 \\defaultvalue{$10^{-4}$},CZONE3 \\defaultvalue{$10^{-5}$} $\\in \\mathbb{R}_+$ are the orbital convergences in zones 1-3, respectively. CZLIMIT1 \\defaultvalue{0.3}, CZLIMIT2 \\defaultvalue{0.1} $\\in \\mathbb{R}_+$ define the boundaries between zone 1-2 and 2-3, respectively.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.CZONES",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Add a damping factor $f_{damp}(x) = - \\gamma \\cdot v(x)$ to the ionic, electronic, or cell forces in every time step. The scaling factor $\\gamma$ is read from the next line. Useful values depend on the employed masses are generally in the range $5.0 \\to 50.0$.  Damping can be used as a more efficient alternative to \\refkeyword{ANNEALING} for wavefunction, geometry or cell optimization (and particularly combinations thereof) of systems where the faster methods (e.g. \\refkeyword{ODIIS}, \\refkeyword{PCG}, \\refkeyword{LBFGS}, \\refkeyword{GDIIS}) fail to converge or may converge to the wrong state. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.DAMPING",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Use Davidson diagonalization scheme.\\cite{davidson75}",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.DAVIDSON_DIAGONALIZATION",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "This keyword controls the Davidson diagonalization routine used to determine the Kohn-Sham energies.  \n The maximum number of additional vectors to construct the Davidson matrix, the convergence criterion and the maximum number of steps are read from the next line. \n \\textbf{Defaults} are \\defaultvalue{10$^{-5}$} and the same number as states to be optimized. If the system has 20 occupied states and you ask for 5 unoccupied states, the default number of additional vectors is 25. By using less than 25 some memory can be saved but convergence might be somewhat slower.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.DAVIDSON_PARAMETER",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Very verbose output concerning subroutine calls for debugging purpose.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.DEBUG_CODE",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Very verbose output concerning opening files for debugging purpose.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.DEBUG_FILEOPEN",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Very verbose output concerning the calculation of each contribution to the forces for debugging purpose.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.DEBUG_FORCES",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Very verbose output concerning memory for debugging purpose.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.DEBUG_MEMORY",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Do not read/write accumulator information from/to the \\refkeyword{RESTART} file. This avoids putting timing information to the restart and makes restart files identical for otherwise identical runs.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.DEBUG_NOACC",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Use the direct inversion iterative scheme to mix density. \n Read in the next line the number of previous densities (NRDIIS) for the mixing (however not useful).",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.DIIS_MIXING",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Calculate the dipole moment~\\cite{vdb_berry,resta} every {\\sl NSTEP} iteration in MD. \n {\\sl NSTEP} is read from the next line if the keyword SAMPLE is present. \n {\\bf Default} is {\\bf every} time step. \n The keyword {\\bf Wannier} allows the calculation of optimally localized Wannier functions\\cite{Marzari97,PSil99,berghold}. The procedure used is equivalent (for single k-point) to Boys localization.  The produced output is IONS+CENTERS.xyz, IONS+CENTERS, DIPOLE, WANNIER\\_CENTER and WANNIER\\_DOS. The localization procedure is controlled by the following keywords.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.DIPOLE_DYNAMICS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The array \\texttt{FNL} is distributed in parallel runs.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.DISTRIBUTE_FNL",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Perform linear algebra calculations using distributed memory algorithms. Setting this option ON will also enable (distributed) initialization from atomic wavefunctions using a parallel Lanczos algorithm \\cite{distrib.lanczos.07}. Note that distributed initialization is not available with {\\bf KPOINTS} calculations. In this case, initialization from atomic wavefunctions will involve replicated calculations.  When setting {\\bf LINALG ON} the keyword  \\refkeyword{BLOCKSIZE STATES} becomes relevant (see entry). The number of \\refkeyword{BLOCKSIZE STATES} must be an {\\bf exact divisor} of the number of  \\refkeyword{STATES}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.DISTRIBUTED_LINALG",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Perform a TDDFT calculation~\\cite{tddft_all,tddft_pw} to determine the electronic spectra. See below under \\referto{sec:ElectronicSpectra}{Electronic Spectra} and under the other keywords for the input sections \\referto{inputkw:linres}{\\&LINRES} and \\referto{inputkw:tddft}{\\&TDDFT} for further options.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.ELECTRONIC_SPECTRA",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Store the electrostatic potential on file. The resulting file is written in platform specific binary format. You can use the cpmd2cube tool to convert it into a Gaussian cube file for visualization. Note that this flag automatically activates the \\refkeyword{RHOOUT} flag as well.  With the optional keyword {\\bf SAMPLE} the file will be written every {\\em nrhoout} steps during an MD trajectory. The corresponding time step number will be appended to the filename. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.ELECTROSTATIC_POTENTIAL",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Store the total valence density and the valence electron localization function ELF~\\cite{Becke90,silsav,marx-savin-97,homeofelf} on files. The default smoothing parameters for ELF can be changed optionally when specifying in addition the PARAMETER keyword. Then the two parameters ``elfcut'' and ``elfeps'' are read from the next line. The particular form of ELF that is implemented is defined in the header of the subroutine elf.F.  Note 1: it is a {\\em very} good idea to increase the planewave cutoff and then specify ``elfcut''~$=0.0$ and ``elfeps''~$=0.0$ if you want to obtain a smooth ELF for a given nuclear configuration. In the case of a spin--polarized (i.e. spin unrestricted) DFT calculation (see keyword \\refkeyword{LSD}) in addition the spin--polarized average of ELF as well as the separate $\\alpha$-- and $\\beta$--orbital parts are written to the files LSD\\_ELF, ELF\\_ALPHA and ELF\\_BETA, respectively; see Ref.~\\cite{Kohut96} for definitions and further infos.  Note 2: ELF does not make much sense when using Vanderbilt's ultra-soft pseudopotentials!",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.ELF",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The fictitious electron mass in atomic units is read from the next line.  {\\bf Default} is {\\bf 400 a.u.}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.EMASS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Write the band energies (eigenvalues) for k points in the file ENERGYBANDS.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.ENERGYBANDS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Read an external potential from file. With ADD specified, its effects is added to the forces acting on the ions.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.EXTERNAL_POTENTIAL",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "In a CDFT MD run extrapolate the next value for $V$ using a Lagrange polynomial. The order $k$ of the polynomial is read from the next line. { \\bf Default} is \\defaultvalue{k=5}, but it pays off to use the orderfinder.py python script on the ENERGIES file of a former run to estimate the optimal extrapolation order $k_\\text{opt}$.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.EXTRAPOLATE_CONSTRAINT",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Read the number of wavefunctions to retain from the next line.  These wavefunctions are used to extrapolate the initial guess wavefunction in Born-Oppenheimer MD. This can help to speed up BO-MD runs significantly by reducing the number of wavefunction optimization steps needed through two effects: the initial guess wavefunction is much improved and also you do not need to converge as tightly to conserve energy. BO-MD without needs CONVERGENCE ORBITALS to be set to 1.0e-7 or smaller to maintain good energy conservation. With the additional keyword {\\bf STORE} the wavefunction history is also written to restart files. See \\refkeyword{RESTART} for how to read it back. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.EXTRAPOLATE_WFN",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": " Controls the use of the ``wisdom'' facility when using FFTW or compatible libraries. When enabled, CPMD will switch to using the ``measure'' mode, which enables searching for additional runtime optimizations of the FFT. The resulting parameters will be written to a file called {\\sl FFTW\\_WISDOM} and re-read on subsequent runs. The parameters in the file are machine specific and when moving a job to a different machine, the file should be deleted.  The use of fftw wisdom incurs additional overhead and thus may lead to slower execution. It is recommended to stick with the default settings unless you know what you are doing. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.FFTW_WISDOM",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": " Reads in two separate \\refkeyword{RESTART} files for ground state and \\refkeyword{ROKS} excited state and writes them into a single restart file. Required to start \\refkeyword{SURFACE HOPPING} calculations.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.FILE_FUSION",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The path to the files written by CPMD (RESTART.x, MOVIE, ENERGIES, DENSITY.x etc.) is read from the next line. This overwrites the value given in the environment variable {\\bf CPMD\\_FILEPATH}. {\\bf Default} is the {\\bf current directory}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.FILEPATH",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The step length in a finite difference run for vibrational frequencies ({VIBRATIONAL ANALYSIS} keywords) is read from the next line. With the keywords {\\bf COORD=}{\\sl coord\\_fdiff(1..3)} and {\\bf RADIUS=}{\\sl radius} put in the same line as the step length, you can specify a sphere in order to calculate the finite differences only for the atoms inside it. The sphere is centered on the position {\\sl coord\\_fdiff(1..3)} with a radius {\\sl radius} (useful for a point defect).  \\textbf{NOTE:} The the step length for the finite difference is \\textbf{always} in Bohr (default is 1.0d-2 a.u.). The (optional) coordinates of the center and the radius are read in either Angstrom or Bohr, depending on whether the \\refkeyword{ANGSTROM} keyword is specified or not. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.FINITE_DIFFERENCES",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Wavefunctions optimization with the method of direct inversion of the iterative subspace (DIIS), performed without updating the charge density at each step. When the orbital energy gradients are below the given tolerance or when the maximum number of iterations is reached, the KS energies and the occupation numbers are calculated, the density is updated, and a new wavefunction optimization is started. The variations of the density coefficients are used as convergence criterium. The default electron temperature is 1000 K and 4 unoccupied states are added. Implemented also for k-points. Only one sub-option is allowed per line and the respective parameter is read from the next line. The parameters mean: \\hfill\\smallskip{\\sl VECT}: \\hfill\\begin{minipage}[t]{10cm} The number of DIIS vectors is read from the next line. (ODIIS with 4 vectors is the default). \\end{minipage}\\hfill  {\\sl LOOP:} \\hfill\\begin{minipage}[t]{10cm} the minimum and maximum number of DIIS iterations per each wfn optimization is read from the following line. Default values are 4 and 20. \\end{minipage}\\hfill  {\\sl WFTOL:} \\hfill\\begin{minipage}[t]{10cm} The convergence tolerance for the wfn optimization during the ODIIS is read from the following line. The default value is $10^{-7}$. The program adjusts this criterion automatically, depending on the convergence status of the density. As the density improves (when the density updates become smaller), also the wavefunction convergence criterion is set to its final value. \\end{minipage}\\hfill ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.FIXRHO_UPWFN",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Activates the QM/MM force matching procedure. This keywords requires the presence of a \\&QMMM ... \\&END section with a correspoding \\refkeyword{FORCEMATCH ... END FORCEMATCH} block. See sections~\\ref{sec:qmmm} and~\\ref{sec:forcematch-desc} for more details.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.FORCEMATCH",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Calculates the electronic free energy using free energy density functional~\\cite{Alavi94,PSil,mbaops} from DFT at finite temperature. This option needs additional keywords (free energy keywords). By {\\bf default} we use {\\bf Lanczos diagonalization} with {\\bf Trotter factorization} and {\\bf Bogoliubov correction}. If the number of states is not specified, use $N_{electrons}/2+4$.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.FREE_ENERGY_FUNCTIONAL",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Use the method of direct inversion in the iterative subspace combined with a quasi-Newton method (using BFGS) for optimization of the ionic positions~\\cite{Csaszar84}.%\\cite{Fischer} The number of DIIS vectors is read from the next line. GDIIS with {\\bf 5 vectors} is the {\\bf default} method in optimization runs.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.GDIIS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Write a file {\\bf GSHELL} with the information on the plane waves for further use in S(q) calculations.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.GSHELL",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The lower cutoff for the diagonal approximation to the Kohn-Sham matrix~\\cite{Tuckerman94} is read from the next line. {\\bf Default} is {\\bf 0.5} atomic units. For variable cell dynamics only the kinetic energy as calculated for the reference cell is used.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.HAMILTONIAN_CUTOFF",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Switches harmonic reference system integration~\\cite{Tuckerman94} on/off.  The number of shells included in the analytic integration is controlled with the keyword \\refkeyword{HAMILTONIAN CUTOFF}.  By {\\bf default} this option is switched {\\bf off}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.HARMONIC_REFERENCE_SYSTEM",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Calculates the partial Hessian after relaxation of the enviroment, equivalent to {\\sl NSMAXP=0} ({\\bf PRFO NSMAXP}).",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.HESSCORE",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The initial approximate {\\bf Hessian} for a {\\bf geometry optimization} is constructed using empirical rules with the DISCO~\\cite{Fischer92} or Schlegel's~\\cite{Schlegel84} parametrization or simply a unit matrix is used.  If the option {\\bf PARTIAL} is used the initial approximate Hessian for a geometry optimization is constructed from a block matrix formed of the parametrized Hessian and the partial Hessian (of the reaction core). If the reaction core spans the entire system, its Hessian is simply copied.  The keywords \\refkeyword{RESTART} PHESS are required.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.HESSIAN",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The initial guess for wavefunction optimization are either random functions or functions derived from the atomic pseudo-wavefunctions. For INITIALIZE WAVEFUNCTION ATOMS PRIMITIVE, CPMD will use the occupation information given in the \\&BASIS section in order to construct a minimum spin multiplicity (i.e. doublet or singlet) initial wavefunction from the pseudo atomic orbitals. This option may be helpful to avoid excessive spin contamination in CDFT calculations (together with an already good initial guess for $V$) as it allows a strict initial localisation of excess spins on any atom species.  \n {\\bf Default} is to use the {\\bf atomic pseudo-wavefunctions}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.INITIALIZE_WAVEFUNCTION",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Use CPMD together with a classical molecular dynamics code. CPMD and the classical MD code are run simultaneously and communicate via a file based protocol. See the file egointer.F for more details. This needs a specially adapted version of the respective classical MD code. So far, there is an interface\\cite{egoqmmm,gmxqmmm} to the MD programs ego\\cite{ego1,ego2} and Gromacs\\cite{gmx3}.  When using the suboption PCGFIRST the code will use \\refkeyword{PCG}~MINIMIZE on the very first wavefunction optimization and then switch back to DIIS. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.INTERFACE",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "This keyword means {\\it Interface File} and allows to select a special file name in the reading and writing stages. The file name (max 40 characters) must be supplied in the next line.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.INTFILE",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Calculate the ionic temperature assuming that the system consists of an isolated molecule or cluster. \n Note: \n This keyword affects exclusively the determination of the number of dynamical degrees of freedom. \n This keyword does \\textbf{not} activate the 'cluster option' \\refkeyword{SYMMETRY} 0, but it is activated if SYMMETRY 0 is used \\textbf{unless} the keyword \\refkeyword{QMMM} is set as well. \n It allows studying an isolated molecule or cluster within periodic boundary conditions.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.ISOLATED_MOLECULE",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Write out the Kohn-Sham Hamiltonian Matrix in the orbital basis given in the RESTART file to KS\\_HAM. For this option to work the \\refkeyword{RESTART} option and \\refkeyword{OPTIMIZE WAVEFUNCTION} have to be activated. This option is useful for fragment orbital DFT (FODFT) calculations. Orbitals for the output of the FO-DFT matrix element can be given with the option {\\bf STATE}, then indics of the two orbitals are read from the next line. {\\bf ROUT} controls printing of involved orbitals.\\\\ {\\bf MATRIX} instructs CPMD to read a transformation matrix from the file LOWDIN\\_A to transform the KS-Hamiltonian to the non-orthogonal orbital basis",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.KSHAM",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Use {\\bf Lanczos diagonalization} scheme.  \\textbf{Default} with \\textbf{free energy functional}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.LANCZOS_DIAGONALIZATION",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Give four parameters for Lanczos diagonalization in the next line: \\begin{itemize} \\item Maximal number of Lanczos iterations (50 is enough), \\item Maximal number for the Krylov sub-space (8 best value), \\item Blocking dimension ( $\\leq NSTATE$, best in range 20-100) If you put a negative or zero number, this parameter is fixed by the program in function of the number of states ($(n+1)/(int(n/100+1))$). \\item Tolerance for the accuracy of wavefunctions ($10^{-8}$ otherwise $10^{-12}$ with Trotter approximation) \\end{itemize} If n is specified, read $n-1$ lines after the first one, containing a threshold density and a tolerance. See the hints section \\ref{hints:lanczos} for more information.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.LANCZOS_PARAMETER",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Use a (generalized) Langevin equation to thermostat the simulation\\cite{Ceriotti10}. By default, the component of the noise parallel to the center of mass velocity is removed at each step of the thermostat. Removal can be disabled by the option {\\sl MOVECM}. \\\\\\smallskip {\\sl CUSTOM:} \\hfill\\begin{minipage}[t]{10cm} The {\\bf number of additional momenta} of the generalized Langevin equation {\\sl NS} is read from the next line. The drift matrix (dimension $(NS+1)\\times(NS+1)$) is read from the file \\texttt{GLE-A}, which must be in the same directory in which the program is run. Optionally, the static covariance for the GLE dynamics can be provided in the file \\texttt{GLE-C}, so as to generate {\\bf non-canonical sampling}. A library of GLE parameters can be downloaded from \\htref{http://gle4md.berlios.de/}{http://gle4md.berlios.de/} \\end{minipage} \\smallskip\\\\ A few {\\bf presets} are provided, and are activated by the keywords: {\\sl WHITE:} \\hfill\\begin{minipage}[t]{10cm} A simple {\\bf white-noise} Langevin dynamics is used. The optimally-sampled frequency {\\sl W0} (in cm$^{-1}$) is read from the next line. Note that use of {\\sl LANGEVIN WHITE} in conjunction with {\\sl MOLECULAR DYNAMICS CPMD} will most likely cause a large drift of the electronic temperature. \\end{minipage} {\\sl OPTIMAL:} \\hfill\\begin{minipage}[t]{10cm} An {\\bf optimal-sampling} generalized Langevin dynamics is used. The frequencies in the range from $10^{-4}${\\sl W0} up to {\\sl W0} will be sampled efficiently. Note that use of {\\sl LANGEVIN OPTIMAL} in conjunction with {\\sl MOLECULAR DYNAMICS CPMD} will cause a large drift of the electronic temperature. This option is suggested for use in Born-Oppenheimer MD. \\end{minipage} {\\sl CPMD:} \\hfill\\begin{minipage}[t]{10cm} A generalized Langevin dynamics is used which is designed to work in conjunction with Car-Parrinello MD. The highest ionic frequency {\\sl W0} (in cm$^{-1}$) is read from the next line. Ionic frequencies down to $10^{-4}${\\sl W0} will be sampled efficiently, but not as much as for the {\\sl OPTIMAL} keyword. \\end{minipage}  {\\sl SMART:} \\hfill\\begin{minipage}[t]{10cm} A generalized Langevin dynamics that aims to be as efficient as possible on the slowest time scale accessible to a typical ab initio simulation. In practice, vibrations with a time scale which is about 10000 time steps will be sampled optimally, and faster modes will be sampled as efficiently as possible without disturbing slower modes. The highest ionic frequency {\\sl W0} (in cm$^{-1}$) is read from the next line. Will be about 50\\%{} more efficient than {\\sl OPTIMAL} for slow modes, but less efficient for fast vibrations. Use only with Born-Oppenheimer dynamics. \\end{minipage} ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.LANGEVIN",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Use the limited-memory BFGS method (L-BFGS) for linear scaling {\\bf optimization} of the {\\bf ionic positions}. For more informations, see~\\cite{LSCAL}. The information about the Hessian for the quasi-Newton method employed is derived from the history of the optimization~\\cite{LSCAL,Liu89}. Only one sub-option is allowed per line and the respective parameter is read from the next line. The parameters mean: \\hfill\\smallskip {\\sl NREM}: \\hfill\\begin{minipage}[t]{10cm} {\\bf Number} of {\\bf ionic gradients} and {\\bf displacements remembered} to approximate the Hessian. The default is either 40 or the number of ionic degrees of freedom, whichever is smaller. Values greater the number of degrees of freedom are not advisable. \\end{minipage} {\\sl NTRUST:} \\hfill\\begin{minipage}[t]{10cm} {\\sl NTRUST=1} switches from a trust radius algorithm to a {\\bf line search} algorithm. The default value of 0 ({\\bf trust radius}) is recommended. \\end{minipage} {\\sl NRESTT:} \\hfill\\begin{minipage}[t]{10cm} {\\sl NRESTT$>$0} demands a {\\bf periodic reset} of the optimizer every {\\sl NRESTT} steps. Default is 0 (no periodic reset). This option makes only sense if the ionic gradient is not accurate. \\end{minipage} {\\sl TRUSTR:} \\hfill\\begin{minipage}[t]{10cm} Maximum and initial {\\bf trust radius}. Default is 0.5 atomic units. \\end{minipage} It can be useful to combine these keywords with the keywords \\refkeyword{PRFO}, \\refkeyword{CONVERGENCE} ADAPT, \\refkeyword{RESTART} LSSTAT, \\refkeyword{PRINT} LSCAL ON and others.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.LBFGS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "A perturbation theory calculation is done, according to the (required) further input in the \\&RESP section. In the latter, one of the possible perturbation types (PHONONS, LANCZOS, RAMAN, FUKUI, KPERT, NMR, EPR, see section \\ref{sec:resp-section}) can be chosen, accompanied by further options.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.LINEAR_RESPONSE",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Use the local spin density approximation. {\\bf Warning:} Not all functionals are implemented for this option.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.LOCAL_SPIN_DENSITY",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Use the local spin density approximation. {\\bf Warning:} Not all functionals are implemented for this option.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.LSD",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The maximum number of iteration steps for the self-consistency of wavefunctions. Recommended use instead of \\refkeyword{MAXSTEP} for pure wavefunction optimisation. The value is read from the next line.  {\\bf Default} is {\\bf 10000} steps.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.MAXITER",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The maximum RUN TIME (ELAPSED TIME) in seconds to be used is read from the next line. The calculation will stop after the given amount of time. {\\bf Default} is no limit.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.MAXRUNTIME",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The maximum number of steps for geometry optimization or molecular dynamics to be performed. In the case of pure wavefunction optimisation, this keyword may be used instead of \\refkeyword{MAXITER}. The value is read from the next line.  {\\bf Default} is {\\bf 10000} steps.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.MAXSTEP",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Using {\\bf BIG}, the structure factors for the density cutoff are only calculated once and stored for reuse.  This option allows for considerable time savings in connection with Vanderbilt pseudopotentials. {\\bf Default} is ({\\bf SMALL}) to {\\bf recalculate} them whenever needed.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.MEMORY",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Write the input file to the output.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.MIRROR",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Not documented",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.MIXDIIS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Not documented",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.MIXSD",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "To be used in combination with \\refkeyword{LOW SPIN EXCITATION}~\\textbf{ROKS}.  Calculation of the off-diagonal Kohn-Sham matrix elements $F_{AB}$ and $F_{BA}$ (with A, B: ROKS-SOMOs) is performed according to a modified Goedecker-Umrigar scheme ( $F_{AB} := (1-\\lambda _{AB})F_{AB} + \\lambda _{AB} F_{BA}$ and $F_{BA} := (1-\\lambda _{BA})F_{BA} + \\lambda _{BA} F_{AB}$ ). Default values are $\\lambda _{AB}=-0.5$ and $\\lambda _{BA}=0.5$. see Ref.~\\cite{GrimmJCP2003}.  With the optional keyword \\textbf{PARAMETERS}: $\\lambda _{AB}$ and $\\lambda _{BA}$ are read from the next line. Can be used to avoid unphysical rotation of the SOMOs. Always check the orbitals!  See also \\ref{hints:roks}. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.MODIFIED_GOEDECKER",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Perform a molecular dynamics (MD) run. {\\bf CP} stands for a Car-Parrinello type MD. With the option {\\bf BO} a Born-Oppenheimer MD is performed where the wavefunction is reconverged after each MD-step. {\\bf EH} specifies Ehrenfest type dynamics according to which the Kohn-Sham orbitals are propagated in time (real electronic dynamics coupled to the nuclear dynamics). In this case the time step has to be decreased accordingly due to the small mass of the electrons (typical values between 0.01 and 0.1 au). If you use EH dynamics and additional input section {\\&PTDDFT} need to be specified. You need to start the dynamics with well converged KS orbitals from the RESTART file (before starting the EH dynamics do an optimization of the wavefunction with a convergence of {1.D-8} or {1.D-9}, if possibe. An additional file called \"wavefunctions\" is produced, which containes the complex KS orbitals needed for the restart of the EH dynamics (see restart options in {\\&PTDDFT}). Typical (minimal) input \\&CPMD and \\&PTDDFT sections to be used with EH dynmiacs \\&CPMD  MOLECULAR DYNAMICS EH  RESTART WAVEFUNCTION COORDINATES LATEST  CAYLEY  RUNGE-KUTTA  TIMESTEP  0.01  MAXSTEP  10000  \\&END  \\&PTDDFT  ACCURACY  1.0D-8  RESTART  2  \\&END  The keywords CAYLEY and RUNGE-KUTTA specifies the algorithms used for the propagation of the KS orbitals (are the default and recommended options). {\\bf CLASSICAL } means that a MD that includes classical atoms is performed.  If {\\bf FILE} is set, then the trajectory is reread from a file instead of being calculated. This is useful for performing analysis on a previous trajectory. Can be used in conjonction with the standard MD options like DIPOLE DYNAMICS and WANNIER; some other features like LINEAR RESPONSE are also enabled. The trajectory is read from a file named TRAJSAVED (usually a copy of a previous TRAJECTORY file), or TRAJSAVED.xyz if {\\bf XYZ} is set. {\\bf NSKIP} and {\\bf NSAMPLE} control the selection of frames read: the frame read at step ISTEP is NSKIP+ISTEP*NSAMPLE.  {\\bf Default} is {\\bf CP}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.MOLECULAR_DYNAMICS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Mixing used during optimization of geometry or molecular dynamics. Use atomic or pseudowavefunctions to project wavefunctions in order to calculate the new ones with movement of atoms. Read in the next line the parameter (typically 0.2).",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.MOVERHO",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Write the atomic coordinates without applying periodic boundary conditions in MOVIE format every {\\sl IMOVIE} time steps on file {\\em MOVIE}. {\\sl  IMOVIE} is read from the next line.  {\\bf Default} is {\\bf not} to write a movie file.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.MOVIE",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Default is to check all atomic distances and stop the program if the smallest disctance is below 0.5 Bohr. This keyword requests not to perform the check.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.NOGEOCHECK",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Use the norm constraint method~\\cite{HutterIP} for molecular dynamics or non\\-orthogonal orbitals in an optimization run. On the next line the limit of the off diagonal elements of the overlap matrix is defined. {\\bf Warning:} Adding or deleting this option during a MD run needs special care.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.NONORTHOGONAL_ORBITALS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The {\\bf parameters} controlling the {\\bf Nos\\'e thermostats}~\\cite{Nose84,Hoover85} are read in the following order from the next line: The {\\bf length} of the Nos\\'e-Hoover chain for the {\\bf ions}, the {\\bf length} of the Nos\\'e-Hoover chain for the {\\bf electrons}, the {\\bf length} of the Nos\\'e-Hoover chain for the {\\bf cell parameters}. (The respective {\\bf default} values are {\\bf 4}.) The {\\bf multiplication factor} (NEDOF0, a real number) for the number of {\\bf electronic} degrees of freedom. The used degrees of freedom (NEDOF) are defined as $NEDOF=NEDOF0*X$ If NEDOF0 is a negative number X is the true number of DOFs, if it's a positive number, X is the number of electronic states ({\\bf default} for NEDOF0 is {\\bf 6}).  The order of the {\\bf Suzuki/Yoshida integrator} ({\\bf default} is {\\bf 7}, choices are 3, 5, 7, 9, 15, 25, 125 and 625), and the {\\bf decomposition ratio} of the time step ({\\bf default} is {\\bf 1}). If this keyword is omitted, the defaults are used.  {\\bf If the keyword is used \\underline{all} parameters have to be specified.}",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.NOSE_PARAMETERS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "{\\bf Nos\\'e-Hoover chains}~\\cite{Nose84,Hoover85} for the {\\bf ions}, {\\bf electrons}, or {\\bf cell parameters} are used. The {\\bf target temperature} in Kelvin and the {\\bf thermostat frequency} in $cm^{-1}$, respectively the {\\bf fictitious kinetic energy} in atomic units and the {\\bf thermostat frequency} in $cm^{-1}$ are read from the next line. Two files NOSE\\_ENERGY and NOSE\\_TRAJEC are written at each step containing the Nos\\'e-Hoover kinetic, potential and total energies along the dynamics (NOSE\\_ENERGY) and the Nos\\'e-Hoover variables and their velocities (NOSE\\_TRAJEC); these are useful in a wealth of post-processing calculations such as, e.~g. heat transfer problems\\cite{heat1,heat2}. For the ionic case the additional keyword {\\bf ULTRA} selects a thermostat for each species, the keyword {\\bf MASSIVE} selects a thermostat for each degree of freedom, and the keyword {\\bf CAFES} can be used to give different temperatures to different groups of atoms\\cite{cafes02}. The syntax in the {\\bf CAFES} case is:\\\\[2ex] \\texttt{NOSE IONS CAFES} ~~~~\\textsl{ncafesgrp} ~~\\textsl{cpnumber\\_a\\_1}~~\\textsl{cpnumber\\_a\\_2}~~Temperature Frequency \\dots ~~\\textsl{cpnumber\\_n\\_1}~~\\textsl{cpnumber\\_n\\_2}~~Temperature Frequency\\\\[2ex] There are \\textsl{ncafesgrp} groups, specified by giving their first CPMD atom number (\\textsl{cpnumber\\_X\\_1}) and last CPMD atom number (\\textsl{cpnumber\\_X\\_2}). In the case of hybrid QM/MM simulations, you have to consult the QMMM\\_ORDER file to find those numbers. The temperature and frequency can be different for each group. All atoms of the system have to be in a CAFES group. A new file, \\texttt{CAFES} is created containing the temperature of each group (cols. 2 \\dots \\textsl{ncafesgrp+1}) and the energy of the Nose-Hoover chains of that group (last columns). Using CAFES with different temperatures only makes sense if the different groups are decoupled from each other by increasing the masses of the involved atoms. The mass can be specified in the topology / or with the \\refkeyword{ISOTOPE} keyword. However, you can only change the mass of a complete CPMD species at a time. Hence, the topology and/or the input should be such that atoms of different CAFES group are in different species. {\\bf NOTE:} CAFES is currently not restartable.\\\\[2ex] The keyword {\\bf LOCAL} collects groups of atoms to seperate thermostats, each having its own Nos\\'e-Hoover chain. Specify the local thermostats as follows:\\\\[1ex] \\begin{tabular}{lll} \\multicolumn{3}{l}{\\tt NOSE IONS LOCAL} \\multicolumn{3}{l}{$n_l$ \\em (number of local thermostats)} \\em temperature 1 & \\em frequency 1& \\vdots \\em temperature $n_l$ & \\em frequency $n_l$ &\\\\[1ex] \\multicolumn{3}{l}{$n_r$ \\em (number of atom ranges)} \\em thermostat number & \\em start atom & \\em end atom \\vdots &\\em ($n_r$ entries)& \\end{tabular}  The parser for the atom ranges uses either the CPMD ordering or the GROMOS ordering in case of classical or QM/MM runs. Multiple ranges may be specified for the same thermostat. Atoms belonging to the same CPMD constraint or the same solvent molecule in QM/MM runs must belong to the same local thermostat.  If {\\bf T0} option is present, the initial temperature for the Nos{\\'e}-Hoover chains are read soon after the thermostat frequencies in the same line (also for the LOCAL thermostat). By default it is same as the target temperature of the thermostat. Note: This is not implemented for the CAFES thermostat.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.NOSE",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Use the method of {\\bf direct inversion} in the iterative subspace for {\\bf optimization} of the {\\bf wavefunction}~\\cite{Hutter94a}. The number of DIIS vectors is read from the next line.  (ODIIS with {\\bf 10 vectors} is the {\\bf default} method in optimization runs.) The preconditioning is controlled by the keyword \\refkeyword{HAMILTONIAN CUTOFF}. Optionally preconditioning can be disabled. By default, the number of wavefunction optimization cycles until DIIS is {\\bf reset} on poor progress, is the number of DIIS vectors. With {\\bf ODIIS NO\\_RESET}, this number can be changed, or DIIS resets can be {\\bf disabled} altogether with a value of -1.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.ODIIS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "This option causes the program to optimize the geometry of the system through a sequence of wavefunction optimizations and position updates. The additional keyword XYZ requests writing the ``trajectory'' of the geometry additionally in xmol/xyz-format in a file {\\em GEO\\_OPT.xyz}. If the keyword SAMPLE is given, {\\em NGXYZ} is read from the next line, and then only every {\\em NGXTZ} step is written to the xmol/xyz file. The {\\bf default} is to write every step ({\\em NGXYZ} = $1$). By default the a BFGS/DIIS algorithm is used (see \\refkeyword{GDIIS}) to updated the ionic positions. Other options are: \\refkeyword{LBFGS}, \\refkeyword{PRFO}, and \\refkeLMAXyword{STEEPEST DESCENT} IONS. See \\refkeyword{OPTIMIZE WAVEFUNCTION} for details on the corresponding options for wavefunction optimizations. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.OPTIMIZE_GEOMETRY",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Request a single point energy calculation through a wavefunction optimization. The resulting total energy is printed (for more output options see, e.g.,: \\refkeyword{PRINT}, \\refkeyword{RHOOUT}, \\refkeyword{ELF}) and a \\refkeyword{RESTART} file is written. This restart file is a prerequisite for many other subsequent calculation types in CPMD, e.g. \\refkeyword{MOLECULAR DYNAMICS} CP or \\refkeyword{PROPERTIES}. By default a DIIS optimizer is used (see \\refkeyword{ODIIS}), but other options are: \\refkeyword{PCG} (optionally with MINIMIZE), \\refkeyword{LANCZOS DIAGONALIZATION}, \\refkeyword{DAVIDSON DIAGONALIZATION}, and \\refkeyword{STEEPEST DESCENT} ELECTRONS.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.OPTIMIZE_WAVEFUNCTION",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Perform an orbital hardness calculation. See section \\&Hardness for further input options.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.ORBITAL_HARDNESS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Orthogonalization in optimization runs is done either by a L\\\"owdin (symmetric) or Gram-Schmidt procedure. {\\bf Default} is Gram-Schmidt except for parallel runs where L\\\"owdin orthogonalization is used with the conjugate-gradient scheme. With the additional keyword {\\bf MATRIX} the L\\\"owdin transformation matrix is written to a file named LOWDIN\\_A.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.ORTHOGONALIZATION",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Perform a {\\bf path integral molecular dynamics} calculation~\\cite{Marx94,Marx96}. This keyword requires further input in the section \\&PIMD ... \\&END.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.PATH_INTEGRAL",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Perform a {\\bf mean free energy path} search~\\cite{Eijnden06}. This keyword requires further input in the section \\&PATH ... \\&END.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.PATH_MINIMIZATION",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Use CPMD together with a reaction path sampling~\\cite{tps} program. This needs special software. Note: this keyword has {\\em nothing} to do with path integral MD as activated by the keyword PATH INTEGRAL and as specified in the section \\&PIMD ... \\&END.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.PATH_SAMPLING",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Use the method of {\\bf preconditioned conjugate gradients} for {\\bf optimization} of the {\\bf wavefunction}. The fixed step length is controlled by the keywords \\refkeyword{TIMESTEP ELECTRONS} and \\refkeyword{EMASS}. If the additional option {\\bf MINIMIZE} is chosen, then additionally line searches are performed to improve the preconditioning. The preconditioning is controlled by the keyword \\refkeyword{HAMILTONIAN CUTOFF}. Optionally preconditioning can be disabled.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.PCG",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Perform a {\\bf vibrational analysis} every NSVIB P-RFO steps {\\bf on the fly}. This option only works with the P-RFO and microiterative transition state search algorithms. In case of microiterative TS search, only the reaction core is analyzed.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.PRFO_NSVIB",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Use the partitioned rational function optimizer (P-RFO) with a quasi-Newton method  for {\\bf optimization} of the {\\bf ionic positions}. For more informations, see~\\cite{LSCAL}. The approximated Hessian is updated using the Powell method~\\cite{Powell71}. This method is used to find {\\bf transition states} by {\\bf following eigenmodes} of the approximated Hessian~\\cite{Banerjee85,LSCAL}. Only one suboption is allowed per line and the respective parameter is read from the next line. The suboption {\\bf PRJHES} does not take any parameter. If it is present, the translational and rotational modes are removed from the Hessian. This is only meaningful for conventional (not microiterative) transition state search. The parameters mean: \\hfill\\smallskip {\\sl MODE}: \\hfill\\begin{minipage}[t]{9.6cm} Number of the initial Hessian {\\bf eigenmode} to be followed. Default is 1 (lowest eigenvalue). \\end{minipage} {\\sl MDLOCK:} \\hfill\\begin{minipage}[t]{9.6cm} {\\sl MDLOCK=1} switches from a mode following algorithm to a {\\bf fixed eigenvector} to be maximized. The default value of 0 ({\\bf mode following}) is recommended. \\end{minipage} {\\sl TRUSTP:} \\hfill\\begin{minipage}[t]{9.6cm} Maximum and initial {\\bf trust radius}. Default is 0.2 atomic units. \\end{minipage} {\\sl OMIN:} \\hfill\\begin{minipage}[t]{9.6cm} This parameter is the minimum {\\bf overlap} between the maximized mode of the previous step and the most overlapping eigenvector of the current Hessian. The trust radius is reduced until this requirement is fulfilled. The default is 0.5. \\end{minipage} {\\sl DISPLACEMENT:} \\hfill\\begin{minipage}[t]{9.6cm} Finite-difference {\\bf displacement} for initial partial Hessian. The default is 0.02. \\end{minipage} {\\sl HESSTYPE:} \\hfill\\begin{minipage}[t]{9.6cm} {\\bf Type} of initial partial Hessian. 0: Finite-difference. 1: Taken from the full Hessian assuming a block-diagonal form. See keyword \\refkeyword{HESSIAN}. The default is 0. \\end{minipage} It can be useful to combine these keywords with the keywords \\refkeyword{CONVERGENCE} ENERGY, \\refkeyword{RESTART} LSSTAT, \\refkeyword{RESTART} PHESS, \\refkeyword{PRFO} NSVIB, \\refkeyword{PRINT} LSCAL ON and others.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.PRFO",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "A {\\bf detailed output} is printed every {\\sl IPRINT} iterations. Either only different contribution to the energy or in addition the atomic coordinates and the forces are printed. {\\sl IPRINT} is read from the next line if the keywords {\\bf ON} or {\\bf OFF} are not specified.  {\\bf Default} is {\\bf only energies} after the first step and at the end of the run. OFF switches the output off.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.PRINT",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The seed for the random number generator is read as an integer number from the next line.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.PRNGSEED",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "This keyword is controlling the calculation of the constraint force in optimization runs.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.PROJECT",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Calculates the electronic absorption spectra using the TDDFT propagation of the Kohn-Sham orbitals. Use the section \\&PTDDFT to define the parameters. Use this principal keyword always with CAYLEY (in \\&CPMD). The program produces a file \"dipole.dat\" with the time series of the variation of the dipole in x, y, and z directions. After Fourier transform of this file one gets the desired absorption spectra. Typical (minimal) input file (for the sections \\&CPMD and \\&PTDDFT) \\&CPMD  PROPAGATION SPECTRA RESTART WAVEFUNCTION COORDINATES LATEST CAYLEY \\&END  \\&PTDDFT  ACCURACY  1.0D-8  N\\_CYCLES  100000  PROP\\_TSTEP  0.01  EXT\\_PULSE  1.D-5  PERT\\_DIRECTION  1  RESTART  2  \\&END  The time step is specified by setting \\refkeyword{PROP-TSTEP}. The total number of iteration is controlled by \\refkeyword{N-CYCLES}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.PROPAGATION_SPECTRA",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Calculate some properties. This keyword requires further input in the section \\&PROP \\dots \\&END.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.PROPERTIES",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Activate the hybrid QM/MM code. This keyword requires further input in the section \\&QMMM \\dots \\&END.  The QM driver is the standard CPMD. An interface program ({\\bf MM\\_Interface}) and a classic force field (Gromos\\cite{gromos96}/Amber\\cite{amber7}-like) are needed to run the code in hybdrid mode\\cite{qmmm02,qmmm03,qmmm04,qmmm05,qmmm06}. This code requires a {\\it special licence} and is {\\bf not} included in the standard CPMD code. % FIXME: AK 2005/07/10 % we should put a contact address or web page here. (see section~\\ref{sec:qmmm} for more information on the available options and the input format).",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.QMMM",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The {\\bf velocities} of the {\\bf ions}, {\\bf wavefunctions} or the {\\bf cell} are set to zero at the beginning of a run. With the option {\\bf BO} the wavefunctions are converged at the beginning of the MD run.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.QUENCH",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The {\\bf ionic positions} or the {\\bf wavefunction} or the {\\bf cell parameters} are {\\bf randomly displaced} at the beginning of a run. The maximal amplitude of the displacement is read from the next line.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.RANDOMIZE",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "This option can be used to set the maximum number of iterations and the tolerance for the {\\bf iterative orthogonalization}. These two numbers are read from the next line.  {\\bf Defaults} are 30 and $10^{-6}$.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.RATTLE",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The real space wavefunctions are kept in memory for later reuse. This minimizes the number of Fourier transforms and can result in a significant speedup at the expense of a larger memory use. With the option {\\bf SIZE} the maximum available memory for the storage of wavefunctions is read from the next line (in MBytes). The program stores as many wavefunctions as possible within the given memory allocation.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.REAL_SPACE_WFN_KEEP",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Rescale {\\bf ionic} velocities after \\refkeyword{RESTART} to the temperature specified by either \\refkeyword{TEMPERATURE}, \\refkeyword{TEMPCONTROL} {\\bf IONS}, or \\refkeyword{NOSE} {\\bf IONS}. Useful if the type of ionic thermostatting is changed, (do not use RESTART NOSEP in this case).  Note only for path integral runs: the scaling is only applied to the first (centroid) replica.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.RESCALE_OLD_VELOCITIES",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "This keyword controls what data is read (at the beginning) from the file RESTART.x. {\\bf Warning:} You can only read data that has been previously written into the RESTART-file. A list of different {\\it OPTIONS}\\ can be specified. List of valid options:",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.RESTART",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The number of distinct \\refkeyword{RESTART} files generated during CPMD runs is read from the next line. The restart files are written in turn. {\\bf Default is 1}. If you specify e.g.~3, then the files RESTART.1, RESTART.2, RESTART.3 are used in rotation.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.RESTFILE",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Reverse the ionic and electronic (if applicable) velocities after the initial setup of an MD run. This way one can, e.g., go ``backwards'' from a given \\refkeyword{RESTART} to improve sampling of a given MD ``path''.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.REVERSE_VELOCITIES",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "{\\bf Store} the {\\bf density} at the end of the run on file {\\em DENSITY}.  If the keyword BANDS is defined then on the following lines the number of bands (or orbitals) to be plotted and their index (starting from 1) have to be given. If the position specification is a negative number, then the wavefunction instead of the density is written. Each band is stored on its own file {\\em DENSITY.num}. For spin polarized calculations besides the total density also the spin density is stored on the file {\\em SPINDEN}. The following example will request output of the orbitals or bands number 5, 7, and 8 as wavefunctions:",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.RHOOUT",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Calculates the first excited state using Restricted Open-shell Kohn-Sham theory~\\cite{Frank98}. By default, the singlet state is calculated using the delocalized variant of the modified Goedecker-Umrigar scheme, which is supposed to work in most cases. That is, for doing a ROKS simulation, it is usually sufficient to just include this keyword in the CPMD section (instead of using the \\refspekeyword{LSE}{LOW SPIN EXCITATION} input). See \\ref{hints:roks} for further information.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.ROKS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Switches the usage of g-vector dependent masses on/off.  The number of shells included in the analytic integration is controlled with the keyword {\\bf HAMILTONIAN CUTOFF}. By {\\bf default} this option is switched {\\bf off}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.SCALED_MASSES",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "After this keyword, useful in hamiltonian diagonalization, the shift value $V_{\\rm shift}$ must be provided in the next line. This option is used in the Davidson diagonalization subroutine and shifts rigidly the total electronic potential as $V_{\\rm pot}({\\bf r}) \\to V_{\\rm pot}({\\bf r})+V_{\\rm shift}$ then it is subtracted again at the end of the main loop, restoring back the original $V_{\\rm pot}({\\bf r})$ that remains basically unaffected once that the calculation is completed.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.SHIFT_POTENTIAL",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "This option controls the generation of the pseudopotential functions in g-space.  All pseudopotential functions are first initialized on a evenly spaced grid in g-space and then calculated at the needed positions with a spline interpolation. The number of spline points is read from the next line when {\\bf POINTS} is specified.  ( The {\\bf default} number is {\\bf 5000}.) For calculations with the small cutoffs typically used together with Vanderbilt PP a much smaller value, like 1500 or 2000, is sufficient.  In addition it is possible to keep the Q-functions of the Vanderbilt pseudopotentials on the spline grid during the whole calculation and do the interpolation whenever needed. This option may be useful to save time during the initialization phase and memory in the case of Vanderbilt pseudopotentials when the number of shells is not much smaller than the total number of plane waves, i.e. for all cell symmetries except simple cubic and fcc.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.SPLINE",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Apply an {\\it ad hoc} Self Interaction Correction (SIC) to the ordinary DFT calculation expressed in terms of total energy as \\begin{equation*} E^{\\rm tot}-a\\cdot  E_H[m]- b\\cdot E_{xc}[m, 0] \\end{equation*} where $m({\\bf x}) = \\rho_\\alpha({\\bf x})-\\rho_\\beta({\\bf x})$. The value of $a$ must be supplied in the next line, while in the present implementation $b$ is not required, being the optimal values $a=0.2$ and $b=0.0$ according to Ref.~\\cite{SSIC}. These are assumed as default values although it is not always the case \\cite{dna_sic}. Note that if you select negative $\\{a, b \\}$ parameters, the signs in the equation above will be reversed. The Hartree electronic potential is changed accordingly as $V_H[\\rho] \\to V_H[\\rho] \\pm a\\cdot V_{\\rm SIC}[m]$, being \\begin{equation*} V_{\\rm SIC}[m]=\\frac{\\delta E_H[m]}{\\delta m({\\bf x})} \\end{equation*} where the sign is $+$ for $\\alpha$ spin and $-$ for $\\beta$ spin components, respectively. Be aware that this keyword should be used together with $LSD$ (set by default).",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.SSIC",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "NOPRECONDITIONING works only for electrons and LINE only for ions. Use the method of {\\bf steepest descent} for the {\\bf optimization} of wavefunction and/or atomic positions and/or cell. If both options are specified in a geometry optimization run, a simultaneous optimization is performed.  Preconditioning of electron masses (scaled masses) is used by default. The preconditioning is controlled by the keyword {\\bf HAMILTONIAN CUTOFF}. Optionally preconditioning can be disabled. For ions optimization, the steplength is controlled by the keywords {\\bf TIMESTEP} and {\\bf EMASS}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.STEEPEST_DESCENT",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Print {\\bf structure information} at the end of the run.  Bonds, angles and dihedral angles can be printed. Dihedral angles are defined between 0 and 180 degrees. This might change in the future. If the option {\\bf SELECT} is used the output is restricted to a set of atoms. The number of atoms and a list of the selected atoms has to be given on the next lines.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.STRUCTURE",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "If COMVEL is selected, the total momentum of the system is removed, if ROTVEL is selected the global angular momentum of the system is removed. Both options can be used separately and simultaneously. The subtraction is done each {\\bf ncomv} or {\\bf nrotv} steps, where the value is read in the next line.  If this key is activated but no number provided, the {\\bf default} is $10000$ steps.   {\\bf Note}: The use of these keywords is strongly recommended for long runs (e.g. $t>10$ ps) and/or low density systems (e.g. isolated molecules, gas phase \\& Co.). Otherwise the whole system will start to translate and/or rotate toward a (random) direction with increasing speed and spinning. The ``relative'' translation within the system slows down correspondingly and thus the system effectively cools down. As a consequence dynamic properties, like self-diffusion coefficients will be wrong.  This option should not be used for systems, where some atoms are kept at fixed positions, e.g. slab configurations. Here the center of mass may (or should) move. Due to the interactions with the fixed atoms, a drift of the whole system should be much reduced, anyways.  {\\bf Note}: since the subtracted kinetic energy is put back into the system by simple rescaling of the ionic velocities, these options is not fully compatible with \\refkeyword{NOSE} thermostats. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.SUBTRACT",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Nonadiabatic dynamics involving the ground state and a \\refkeyword{ROKS} excited state\\cite{surfhop}. Do NOT use this keyword together with \\refkeyword{T-SHTDDFT}, which invokes the surface hopping MD scheme based on TDDFT~\\cite{TDDFT-SH} (see \\refkeyword{T-SHTDDFT}). ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.SURFACE_HOPPING",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Calculate the energy according to TDDFT. This keyword can be used together with \\refkeyword{OPTIMIZE GEOMETRY} or \\refkeyword{MOLECULAR DYNAMICS} BO. Use the \\&TDDFT section to set parameters for the calculation. This keyword requires \\refkeyword{RESTART} LINRES.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.TDDFT",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The {\\bf temperature} of the {\\bf ions} in Kelvin or the {\\bf fictitious kinetic energy} of the {\\bf electrons} in atomic units or the {\\bf kinetic energy} of the {\\bf cell} in atomic units (?) is controlled by scaling.  The {\\bf target} temperature and the {\\bf tolerance} for the ions or the target kinetic energy and the tolerance for the electrons or the cell are read from the next line.  As a gentler alternative you may want to try the \\refkeyword{BERENDSEN} scheme instead.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.TEMPCONTROL",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The {\\bf electronic temperature} is read from the next line. {\\bf Default} is $1000$K.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.TEMPERATURE_ELECTRON",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The {\\bf initial temperature} in Kelvin of the {\\bf system} is read from the next line. With the additional keyword {\\bf RAMP} the temperature can be linearly ramped to a target value and two more numbers are read, the ramping target temperature in Kelvin and the ramping speed in Kelvin per atomic time unit (to get the change per timestep you have to multiply it with the value of \\refkeyword{TIMESTEP}). Note that this ramping affects the target temperatures for \\refkeyword{TEMPCONTROL}, \\refkeyword{BERENDSEN} and the global \\refkeyword{NOSE} thermostats.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.TEMPERATURE",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The time step for electron dynamics in atomic units is read from the next line. This is can be used to tweak the convergence behavior of the wavefunction optimization in Born-Oppenheimer dynamics, where the default time step may be too large. see, e.g. \\refkeyword{PCG}",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.TIMESTEP_ELECTRONS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The time step in atomic units is read from the next line.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.TIMESTEP_IONS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The time step in atomic units is read from the next line.  {\\bf Default} is a time step of {\\bf 5 a.u.} ($1\\, a.u. = 0.0241888428$ fs).",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.TIMESTEP",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": " Activate the tracing of the procedures. {\\sl ALL} specifies that all the mpi tasks are traced. {\\sl ALL} specifies that only the master is traced. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.TRACE",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Store the atomic positions, velocities and optionally forces at every {\\em NTRAJ} time step on file {\\em TRAJECTORY}. This is the {\\bf default for MD runs}. With the additional keyword XYZ the trajectory is also writthen in xyz-format on the file {\\em TRAJEC.xyz}, similarly with the additional keyword DCD a trajectory in dcd-format (binary and single precision, as used by CHARMM, X-PLOR and other programs) is written on the file {\\rm TRAJEC.dcd}. If the keyword SAMPLE is given {\\em NTRAJ} is read from the next line, otherwise the default value for {\\em NTRAJ} is $1$. A negative value of {\\em NTRAJ} will disable output of the {\\em TRAJECTORY} file, but e.g. {TRAJEC.xyz} will still be written every {\\em -NTRAJ} steps. A value of 0 for {\\em NTRAJ} will disable writing of the trajectory files alltogether.  The TRAJECTORY file is written in binary format if the keyword BINARY is present. If FORCES is specified also the forces are written together with the positions and velocities into the file FTRAJECTORY. It is possible to store the data of a subset of atoms by specifying the suboption RANGE, the smallest and largest index of atoms is read from the next line. If both, SAMPLE and RANGE are given, the RANGE parameters have to come before the SAMPLE parameter.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.TRAJECTORY",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Do not use Trotter factorization to calculate free energy functional. Remark: Place this keywords only after FREE ENERGY FUNCTIO\\-NAL; before it has no effect. Note: this keyword has {\\em nothing} to do with path integral MD as activated by the keyword PATH INTEGRAL and as specified in the section \\&PIMD ... \\&END.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.TROTTER_FACTORIZATION_OFF",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Solve $e^{-H/k_BT}$ directly using {\\bf Trotter approximation} $\\left( e^{-pH} \\simeq  e^{-pK/2}e^{-pV}e^{-pK/2}\\right)$. The Trotter approximation is twice as fast. The Trotter factor is read from the next line (typically 0.001 is very accurate).",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.TROTTER_FACTOR",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "An empirical van der Waals correction scheme is applied to pairs of atom types specified with this keyword. This activates reading the corresponding parameters from the \\&VDW ... \\& END in which you have to specify all the VDW parameters between the opening and closing section keywords EMPIRICAL CORRECTION and END EMPIRICAL CORRECTION. Note that the two possible vdW options, EMPIRICAL CORRECTION  and WANNIER CORRECTION are mutually exclusive. See \\refkeyword{VDW PARAMETERS} for more details.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.VDW_CORRECTION",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "A first-principle van der Waals correction scheme \\cite{psil1,psil2} is applied to selected groups of atoms on which maximally localized Wannier functions (WF) and centers (WFC) have been previously computed. The file WANNIER-CENTER generated upon WFC calculation must be present. This activates the reading procedure of the corresponding parameters from the \\&VDW ... \\&END section.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.VDW_WANNIER",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "For \\refkeyword{CDFT} runs read the inverse of the gradient optimiser step size ($1/dx$) from the next line. The standard value of \\defaultvalue{10.0} should be fine in most situations.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.VGFACTOR",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Calculate harmonic frequencies by finite differences of first derivatives {\\bf (FD)} (see also keyword \\refkeyword{FINITE DIFFERENCES}), by {\\bf linear response} to ionic displacements {\\bf (LR)} or from a {\\bf pre-calculated} Hessian {\\bf (IN)}. K-point sampling is currently possible using finite differences. If the option GAUSS is specified, additional output is written on the file {\\em VIB1.log} which contains the modes in a style similar to GAUSSIAN 98 output. This file can be read in and visualized with programs like MOLDEN or MOLEKEL. The option SAMPLE reads an integer from the next line. If this number is 2 an additional file {\\em VIB2.log} containing the lowest modes is written. The {\\bf default} value is 1. If the option ACLIMAX is specified, additional output is written on the file VIB.aclimax which contains the modes in a style readable by aClimax (\\htref{http://www.isis.rl.ac.uk/molecularspectroscopy/aclimax/}{http://www.isis.rl.ac.uk/molecularspectroscopy/aclimax/}). If a section {\\bf \\&PROP} is present with the keyword \\refkeyword{DIPOLE MOMENT}[BERRY] or \\refkeyword{DIPOLE MOMENT}[RS], the Born charge tensor is calculated on the fly. See also the block \\&LINRES ... \\&END and the keywords \\refkeyword{RESTART} PHESS and \\refkeyword{HESSIAN} \\{DISCO,SCHLEGEL,UNIT\\} PARTIAL. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.VIBRATIONAL_ANALYSIS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "For \\refkeyword{CDFT} HDA runs initialise $V$ for the second state as the negative final $V$ value of the first state. Useful in symmetric systems.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.VMIRROR",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Outputs the projected density of states of the Wannier orbitals (file WANNIER\\_DOS) and the KS hamiltonian in the Wannier states representation (file WANNIER\\_HAM).  When running \\refkeyword{MOLECULAR DYNAMICS} CP the files WANNIER\\_DOS and WANNIER\\_HAM solely written at the last step.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.WANNIER_DOS",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Generates effective molecular orbitals from the Wannier representation. It first attributes Wannier orbitals to molecules and then diagonalizes by molecular blocks the KS Hamiltonian.  Does not work with \\refkeyword{MOLECULAR DYNAMICS} CP.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.WANNIER_MOLECULAR",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": " Set the number of mpi tasks to be used for localization. Default is to use all the tasks avalable. The number of tasks is read from the next line and shall be a divisor of the number of tasks in a parallel run. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.WANNIER_NPROC",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Use steepest descent or Jacobi rotation method for the orbital localization. Default are Jacobi rotations.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.WANNIER_OPTIMIZATION",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "{\\sl W\\_STEP, W\\_EPS, W\\_RAN, W\\_MAXS} are read from the next line. {\\sl W\\_STEP} is the step size of the steepest descent algorithm used in the optimization procedure (default value 0.1). {\\sl W\\_EPS} the convergence criteria for the gradient (default value $1.e-7$). {\\sl W\\_RAN} the amplitude for the initial random rotation of the states (default value 0.0). {\\sl W\\_MAXS} is the maximum steps allowed in the optimization (default value 200).",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.WANNIER_PARAMETER",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "The vector {\\sl W\\_REF} is read from the next line, which consists of 3 coordinates $x, y, z$. These are assumed as the origin for the WFCs positions and related ionic coordinates (i.e. ${\\bf R}_I \\to {\\bf R}_I-(x, y, z)$). The default value is the center of the supercell, if \\refkeyword{CENTER MOLECULE} keyword is active (Note, that this is implicitely turned on, for calculations with \\refkeyword{SYMMETRY} 0). Otherwise it is set to (0,0,0), which is usually not the center of the box. In order to get the best results displaying the IONS+CENTERS.xyz file this parameter should be set explicitly.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.WANNIER_REFERENCE",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Requests that the calculation of Wannier functions is performed using the serial code, even in parallel runs.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.WANNIER_SERIAL",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Indicates the type of Wannier functions. Vanderbilt type is the default.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.WANNIER_TYPE",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Controls the printing of Wannier functions. Either all or only some of the functions can be printed. This will be done at the end of each calculation of Wannier functions. For {\\bf PARTIAL} output you have to give the indices of the first and the last wannier function to print; the {\\em LIST} directive follows the syntax of \\refkeyword{RHOOUT} {\\em BANDS}. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.WANNIER_WFNOUT",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "Controls the printing of the CDFT weight(s). If the keyword FULL is set the full weight is written out in the form of a density to WEIGHT-(suff), where (suff) is defined by the kind of the CDFT job. (suff)=WFOPT for single point calculations, while for geometry optimisations and MD two weights are written, (suff)=INIT at the beginning and (suff)=FINAL for the last step. If FULL is not set write out a slice of the weight in gnuplot readable form to WEIGHT-(suff).dat. Parameters WSLICE and WSTEP are read from the next line. WSLICE \\defaultvalue{0.5} is if larger than zero the z coordinate of the x-y weight plane to write out divided by the total box height. If WSLICE$<0$ the weight at the z coordinate of the first acceptor atom will be used. WSTEP \\defaultvalue{1} is the grid point step size for the output.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD.WOUT",
-      "superNames": [
-        "x_cpmd_section_input_CPMD"
-      ]
-    }, {
-      "description": "General control parameters for calculation (\\textbf{required}). ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_CPMD",
-      "superNames": [
-        "x_cpmd_section_input"
-      ]
-    }, {
-      "description": "Add exact exchange to the specified \\refkeyword{FUNCTIONAL} according to the adiabatic connection method 0.~\\cite{acm0,adamo2000} This only works for isolated systems and should only be used if an excessive amount of CPU time is available.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_DFT.ACM0",
-      "superNames": [
-        "x_cpmd_section_input_DFT"
-      ]
-    }, {
-      "description": "Add exact exchange to the specified \\refkeyword{FUNCTIONAL} according to the adiabatic connection method 1.~\\cite{adamo2000,acm1} The parameter is read from the next line. This only works for isolated systems and should only be used if an excessive amount of CPU time is available.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_DFT.ACM1",
-      "superNames": [
-        "x_cpmd_section_input_DFT"
-      ]
-    }, {
-      "description": "Add exact exchange to the specified \\refkeyword{FUNCTIONAL} according to the adiabatic connection method 3.~\\cite{adamo2000,acm3} The three needed parameters are read from the next line. This only works for isolated systems and should only be used if an excessive amount of CPU time is available.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_DFT.ACM3",
-      "superNames": [
-        "x_cpmd_section_input_DFT"
-      ]
-    }, {
-      "description": "Change the $\\beta$ parameter in Becke's exchange functional~\\cite{Becke88} to the value given on the next line.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_DFT.BECKE_BETA",
-      "superNames": [
-        "x_cpmd_section_input_DFT"
-      ]
-    }, {
-      "description": "Specifies the range and the  granularity of the lookup table for the local exchange-correlation energy and potential. The number of table entries and the maximum density have to be given on the next line.  Note that this keyword is only relevant when using \\refkeyword{OLDCODE} and even then it is set to \\textbf{NO} be default. Previous default values were 30000 and 2.0.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_DFT.EXCHANGE_CORRELATION_TABLE",
-      "superNames": [
-        "x_cpmd_section_input_DFT"
-      ]
-    }, {
-      "description": "Single keyword for setting up XC-functionals. Available functionals are NONE, SONLY, LDA (in PADE form), \\goodbreak BONLY, BP, BLYP, XLYP, GGA (=PW91), PBE, PBES, REVPBE, \\goodbreak HCTH, OPTX, OLYP, TPSS, PBE0, B1LYP, B3LYP, X3LYP,PBES, \\goodbreak HSE06",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_DFT.FUNCTIONAL",
-      "superNames": [
-        "x_cpmd_section_input_DFT"
-      ]
-    }, {
-      "description": "Individual components of gradient corrected functionals can be selected. Rarely needed anymore, use the \\refkeyword{FUNCTIONAL} keyword instead.  Functionals implemented are for the exchange energy: {\\bf BECKE88}~\\cite{Becke88}, {\\bf GGAX}~\\cite{Perdew92} {\\bf PBEX}~\\cite{Perdew96}, {\\bf REVPBEX}~\\cite{Zhang98}, \\goodbreak{\\bf HCTH}~\\cite{Handy98}, {\\bf OPTX}~\\cite{Optx},{\\bf PBESX}~\\cite{Perdew07}  and for the correlation part: {\\bf PERDEW86}~\\cite{Perdew86}, {\\bf LYP}~\\cite{Lee88}, {\\bf GGAC}~\\cite{Perdew92}, {\\bf PBEC} \\cite{Perdew96}, {\\bf REVPBEC} \\cite{Zhang98}, {\\bf HCTH} \\cite{Handy98} {\\bf OLYP}~\\cite{Optx},{\\bf PBESC}~\\cite{Perdew07}.  Note that for HCTH, exchange and correlation are treated as a unique functional. The keywords {\\bf EXCHANGE} and {\\bf CORRELATION} can be used for the default functionals (currently BECKE88 and PERDEW86). If no functionals are specified the default functionals for exchange and correlation are used.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_DFT.GRADIENT_CORRECTION",
-      "superNames": [
-        "x_cpmd_section_input_DFT"
-      ]
-    }, {
-      "description": "Do a Hartree calculation. Only of use for testing purposes.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_DFT.HARTREE",
-      "superNames": [
-        "x_cpmd_section_input_DFT"
-      ]
-    }, {
-      "description": "Read value from the next line.  Perform the calculation of exact exchange using Wannier functions. Orbital pairs are screened according to the distance of the Wannier centers {\\sl WFC}, the value of the integrals {\\sl EPS\\_INT}, or only the diagonal terms are included ({\\sl DIAG}). {\\sl RECOMPUTE\\_TWO\\_INT\\_LIST\\_EVERY} allows to set how often the integral list is recomputed.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_DFT.HFX_SCREENING",
-      "superNames": [
-        "x_cpmd_section_input_DFT"
-      ]
-    }, {
-      "description": "The LDA correlation functional is specified.  Possible functionals are {\\bf NO} (no correlation functional), {\\bf PZ}~\\cite{Perdew81}, \\penalty 1000 {\\bf VWN}~\\cite{Vosko80}, {\\bf LYP}~\\cite{Lee88} and {\\bf PW}~\\cite{Perdew91}.  Default is the {\\bf PZ}, the Perdew and Zunger fit to the data of Ceperley and Alder~\\cite{Ceperley80}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_DFT.LDA_CORRELATION",
-      "superNames": [
-        "x_cpmd_section_input_DFT"
-      ]
-    }, {
-      "description": "Use another functional for the linear response kernel.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_DFT.LR_KERNEL",
-      "superNames": [
-        "x_cpmd_section_input_DFT"
-      ]
-    }, {
-      "description": "Switch to select one out of two versions of code to calculate exchange-correlation functionals.  NEWCODE is the default, but not all functionals are available with NEWCODE, if you select one of these, \\refkeyword{OLDCODE} is used automatically. NEWCODE is highly recommended for all new projects and especially for vector computers, also some of the newer functionality is untested or non-functional with OLDCODE. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_DFT.NEWCODE",
-      "superNames": [
-        "x_cpmd_section_input_DFT"
-      ]
-    }, {
-      "description": "see \\refkeyword{NEWCODE}",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_DFT.OLDCODE",
-      "superNames": [
-        "x_cpmd_section_input_DFT"
-      ]
-    }, {
-      "description": "Use a special reference functional in a calculation. This option is not active.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_DFT.REFUNCT",
-      "superNames": [
-        "x_cpmd_section_input_DFT"
-      ]
-    }, {
-      "description": "The $\\alpha$ value for the Slater exchange functional~\\cite{Slater51} is read from the next line. With NO the exchange functional is switched off. Default is a value of 2/3. This option together with no correlation functional, allows for $X\\alpha$ theory.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_DFT.SLATER",
-      "superNames": [
-        "x_cpmd_section_input_DFT"
-      ]
-    }, {
-      "description": "A smoothening function is applied to the density~\\cite{Laasonen93}. The function is of the Fermi type. \\[  f(G) = \\frac{1}{% \\displaystyle{1 + e^{\\frac{\\scriptstyle{G - G_{\\scriptstyle cut}}} {\\scriptstyle\\Delta}}}} \\] G is the wavevector, $G_{cut} = \\alpha\\,G_{max}$ and $\\Delta = \\beta\\,G_{max}$. Values for $\\alpha$ and $\\beta$ have to be given on the next line.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_DFT.SMOOTH",
-      "superNames": [
-        "x_cpmd_section_input_DFT"
-      ]
-    }, {
-      "description": "Exchange and correlation functional and related parameters. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_DFT",
-      "superNames": [
-        "x_cpmd_section_input"
-      ]
-    }, {
-      "description": "External field definition for EGO QM/MM interface  ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_EXTE",
-      "superNames": [
-        "x_cpmd_section_input"
-      ]
-    }, {
-      "description": "Not documented",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_HARDNESS.DIAGONAL",
-      "superNames": [
-        "x_cpmd_section_input_HARDNESS"
-      ]
-    }, {
-      "description": "Specify the number of orbitals to be used in a hardness calculation on the next line.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_HARDNESS.ORBITALS",
-      "superNames": [
-        "x_cpmd_section_input_HARDNESS"
-      ]
-    }, {
-      "description": "Specify the reference atom to be used in a hardness calculation on the next line. This option is to be used together with the \\refkeyword{ORBITALS} and \\refkeyword{LOCALIZE}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_HARDNESS.REFATOM",
-      "superNames": [
-        "x_cpmd_section_input_HARDNESS"
-      ]
-    }, {
-      "description": "Input for HARDNESS calculations ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_HARDNESS",
-      "superNames": [
-        "x_cpmd_section_input"
-      ]
-    }, {
-      "description": "A place to put comments about the job.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_INFO",
-      "superNames": [
-        "x_cpmd_section_input"
-      ]
-    }, {
-      "description": "Number of points used in finite difference formula for second derivatives of exchange--correlation functionals. Default is two point central differences.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_LINRES.DIFF_FORMULA",
-      "superNames": [
-        "x_cpmd_section_input_LINRES"
-      ]
-    }, {
-      "description": "Gauge of the linear-response wavefunctions. Default is the parallel-transport gauge (PARA) for closed-shell calculations and a sensible combination of the parallel-transport gauge and the full-rotation gauge (GEN) for all other cases. The full-rotation gauge can be enforced for all states by selecting ALL. See \\cite{lsets}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_LINRES.GAUGE",
-      "superNames": [
-        "x_cpmd_section_input_LINRES"
-      ]
-    }, {
-      "description": " Threshold for Hessian in preconditioner for linear response optimizations. Default is 0.5. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_LINRES.HTHRS",
-      "superNames": [
-        "x_cpmd_section_input_LINRES"
-      ]
-    }, {
-      "description": " Optimizer to be used for linear response equations. Default is ``AUTO'' which will first use PCG, then switch to DIIS and finally switch to DIIS with full storage and state dependent preconditioner. \\refkeyword{THAUTO} sets the two tolerances for when to do the switch. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_LINRES.OPTIMIZER",
-      "superNames": [
-        "x_cpmd_section_input_LINRES"
-      ]
-    }, {
-      "description": " Step length for steepest descent and preconditioned conjugate gradient methods used in linear response calculations. Default is 0.1. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_LINRES.STEPLENGTH",
-      "superNames": [
-        "x_cpmd_section_input_LINRES"
-      ]
-    }, {
-      "description": "The two values read from the next line control the switch to different optimizers for an automatic selection of optimizers during a linear response calculation. This also applies to the Z-vector optimization for TDDFT forces. The first value is the threshold for switching from conjugate gradients to DIIS (with compressed storage and averged preconditioner, subspace size defined with \\refkeyword{ODIIS}). The second value is the threshold for switching to DIIS with full storage and state dependent preconditioner. See also \\refkeyword{ZDIIS} for specification of the subspace size.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_LINRES.THAUTO",
-      "superNames": [
-        "x_cpmd_section_input_LINRES"
-      ]
-    }, {
-      "description": "The subspace size for the optimizer is read from the next line.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_LINRES.ZDIIS",
-      "superNames": [
-        "x_cpmd_section_input_LINRES"
-      ]
-    }, {
-      "description": "General input for HARDNESS and TDDFT calculations  ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_LINRES",
-      "superNames": [
-        "x_cpmd_section_input"
-      ]
-    }, {
-      "description": "Smoothing parameter for iterating the string (see \\cite{Eijnden06}). \\textbf{Default} value is \\defaultvalue{0.2}",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PATH.ALPHA",
-      "superNames": [
-        "x_cpmd_section_input_PATH"
-      ]
-    }, {
-      "description": "Step for propagating string (see \\cite{Eijnden06}). \\textbf{Default} value is \\defaultvalue{1.0}",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PATH.FACTOR",
-      "superNames": [
-        "x_cpmd_section_input_PATH"
-      ]
-    }, {
-      "description": "Number of equilibration steps discarded to calculate the mean force.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PATH.NEQUI",
-      "superNames": [
-        "x_cpmd_section_input_PATH"
-      ]
-    }, {
-      "description": "Maximum number of string searches for Mean Free Energy Path searches.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PATH.NLOOP",
-      "superNames": [
-        "x_cpmd_section_input_PATH"
-      ]
-    }, {
-      "description": "String index to restart from. Note that this is just for numbering files, the initial path in collective variables for the search is always {\\em string.inp}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PATH.NPREVIOUS",
-      "superNames": [
-        "x_cpmd_section_input_PATH"
-      ]
-    }, {
-      "description": "Number of replicas along the string.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PATH.REPLICA_NUMBER",
-      "superNames": [
-        "x_cpmd_section_input_PATH"
-      ]
-    }, {
-      "description": "Mean free energy path calculation (MFEP)",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PATH",
-      "superNames": [
-        "x_cpmd_section_input"
-      ]
-    }, {
-      "description": "Adiabatic centroid molecular dynamics, see Ref.~\\cite{Cao93,Martyna96,aicmd} for theory and details of our implementation, which yields quasiclassical dynamics of the nuclear centroids at a specified temperature of the non--centroid modes. This keyword makes only sense if used in conjunction with the normal mode propagator via the keyword NORMAL MODES {\\em and} FACSTAGE~$>1.0$ {\\em and} WMASS~$=1.0$. The centroid adiabaticity control parameter FACSTAGE, which makes the non-centroid modes artificially fast in order to sample adiabatically the quantum fluctuations, has to be chosen carefully; note that FACSTAGE~$= 1/\\gamma$ as introduced in Ref.~\\cite{aicmd} in eq.~(2.51).",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PIMD.CENTROID_DYNAMICS",
-      "superNames": [
-        "x_cpmd_section_input_PIMD"
-      ]
-    }, {
-      "description": "Test option to reduce the path integral branch to the classical code for the special case $P=1$ in order to allow for a one-to-one comparison to a run using the standard branch of CPMD. It works only with primitive propagator, i.e.\\ not together with NORMAL MODES, STAGING and/or \\refkeyword{DEBROGLIE} CENTROID.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PIMD.CLASSICAL_TEST",
-      "superNames": [
-        "x_cpmd_section_input_PIMD"
-      ]
-    }, {
-      "description": "An initial configuration assuming quantum free particle behavior is generated for each individual atom according to its physical mass at the temperature given in Kelvin on the following input line. \n Using DEBROGLIE each nuclear position obtained from the \\&ATOMS \\ldots\\ \\&END section serves as the starting point for a Gaussian L\\'evy walk of length $P$ in three dimensions, see e.g.\\ Ref.~\\cite{Fosdick66}. \n Using DEBROGLIE CENTROID each nuclear position obtained from the \\&ATOMS \\ldots\\ \\&END section serves as the centroid (center of geometry) for obtaining the centroid (center of geometry) for obtaining the $P$ normal modes in three dimensions, see e.g.\\ Ref.~\\cite{Tuckerman96}. \n This option does only specify the generation of the initial configuration if INITIALIZATION and GENERATE REPLICAS are active. \n Default is DEBROGLIE CENTROID and 500~Kelvin.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PIMD.DEBROGLIE",
-      "superNames": [
-        "x_cpmd_section_input_PIMD"
-      ]
-    }, {
-      "description": "Obtain the fictitious nuclear masses $M_I^\\prime$ within path integral molecular dynamics from the real physical atomic masses $M_I$ (as tabulated in the DATA ATWT / \\ldots /  statement in atoms.F) by {\\em multiplying} them with the dimensionless factor WMASS that is read from the following line; if the NORMAL MODES or STAGING propagator is used obtain $M_I^{\\prime (s)}= \\mbox{WMASS} \\cdot M_I^{(s)}$ for {\\em all} replicas $s=1, \\dots , P$; see e.g. Ref.~\\cite{aicmd} eq.~(2.37) for nomenclature.  \\textbf{Default} value of WMASS is \\defaultvalue{1.0}",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PIMD.FACMASS",
-      "superNames": [
-        "x_cpmd_section_input_PIMD"
-      ]
-    }, {
-      "description": "Generate quantum free particle replicas from scratch given a classical input configuration according to the keyword \\refkeyword{DEBROGLIE} specification. \n This is the default if \\refkeyword{INITIALIZATION} is active.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PIMD.GENERATE_REPLICAS",
-      "superNames": [
-        "x_cpmd_section_input_PIMD"
-      ]
-    }, {
-      "description": "Provide an initial configuration for all replicas as specified either by \\refkeyword{GENERATE REPLICAS} or by \\refkeyword{READ REPLICAS}. \n This option is automatically activated if \\refkeyword{RESTART} COORDINATES is not specified. \n It is defaulted to GENERATE REPLICAS together with \\refkeyword{DEBROGLIE} CENTROID and a temperature of 500~Kelvin.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PIMD.INITIALIZATION",
-      "superNames": [
-        "x_cpmd_section_input_PIMD"
-      ]
-    }, {
-      "description": "Use the normal mode representation~\\cite{Tuckerman96} of the path integral propagator. It is possible to impose a mass disparity between centroid and non--centroid coordinates by dividing the fictitious masses of only the {\\em non}--centroid $s=2, \\dots ,P$ replicas by the adiabaticity control factor FACSTAGE. This dimensionless factor {\\em must always} be specified in the following line. Note: the eigen--{\\em frequencies} of the $s>1$ replicas are changed by only $\\sqrt{\\mbox{FACSTAGE}}$, see Ref.~\\cite{Martyna96}(b). Using FACSTAGE~$\\not= 1.0$ makes only sense in conjunction with CENTROID DYNAMICS where WMASS=1.0 has to be used as well.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PIMD.NORMAL_MODES",
-      "superNames": [
-        "x_cpmd_section_input_PIMD"
-      ]
-    }, {
-      "description": "Output files for each processor, processor group, or only grandparent. \n Default is PARENT to standard output file (Note: some information such as messages for correct reading~/ writing of restart files is lost); GROUPS and ALL write to the files OUTPUT\\_$n$ where $n$ is the group and bead number, respectively.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PIMD.OUTPUT",
-      "superNames": [
-        "x_cpmd_section_input_PIMD"
-      ]
-    }, {
-      "description": "The detail of printing information is read as an integer number from the next line. \n Currently there is only minimal output for $<5$ and maximal output for $\\geq 5$.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PIMD.PRINT_LEVEL",
-      "superNames": [
-        "x_cpmd_section_input_PIMD"
-      ]
-    }, {
-      "description": "% This is only needed for {\\em fine}--tuning load balancing in case of path integral runs {\\em iff} two level parallelization is used. The default optimizes the combined load balancing of the parallelization over replicas and g--vectors. The default load distribution is usually optimal. Separate the total number of processors into a certain number of processor groups that is read from the following line; only 2$^N$ = 2, 4, 8, 16, $\\dots$ groups are allowed and the maximum number of groups is the number of replicas. Every processor group is headed by one PARENT and has several CHILDREN that work together on a single replica at one time; the processor groups work sequentially on replicas if there is more than one replica assigned to one processor group. \n Note: if the resulting number of processor groups is much smaller than the number of replicas (which occurs in ``odd'' cases) specifying the number of processor groups to be equal to the number of replicas might be more efficient. \n This keyword is only active in parallel mode.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PIMD.PROCESSOR_GROUPS",
-      "superNames": [
-        "x_cpmd_section_input_PIMD"
-      ]
-    }, {
-      "description": "Read all $P$ replicas from a file with a name to be specified in the following line, for the input format see subroutine rreadf.F.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PIMD.READ_REPLICAS",
-      "superNames": [
-        "x_cpmd_section_input_PIMD"
-      ]
-    }, {
-      "description": "Use the staging representation~\\cite{Tuckerman96} of the path integral propagator. It is possible to impose a mass disparity between centroid and non--centroid coordinates by dividing the fictitous masses of only the {\\em non}--centroid $s=2, \\dots ,P$ replicas by the adiabaticity control factor FACSTAGE. This dimensionless factor {\\em must always} be specified in the following line. Note: the eigen--{\\em frequencies} of the $s>1$ replicas are changed by only $\\sqrt{\\mbox{FACSTAGE}}$, see Ref.~\\cite{Martyna96}(b). Note: using FACSTAGE~$\\not= 1.0$ essentially makes no sense within the STAGING scheme, but see its use within CENTROID DYNAMICS and NORMAL MODES.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PIMD.STAGING",
-      "superNames": [
-        "x_cpmd_section_input_PIMD"
-      ]
-    }, {
-      "description": "The Trotter number $P$, i.e. the number of ``replicas'', ``beads'', or ``imaginary time slices'' which are used in order to discretize the Feynman--Kac path integral of the nuclei, is read from the next line. If NORMAL MODES or STAGING is not activated the path integral is discretized in cartesian coordinates in real space (so--called ``primitive coordinates''). A discussion about controlling discretization errors and on estimating $P$ in advance is given in Ref.~\\cite{knoll-marx-00}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PIMD.TROTTER_DIMENSION",
-      "superNames": [
-        "x_cpmd_section_input_PIMD"
-      ]
-    }, {
-      "description": "Path integral molecular dynamics (PIMD)",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PIMD",
-      "superNames": [
-        "x_cpmd_section_input"
-      ]
-    }, {
-      "description": " Calculate averaged electrostatic potential in spheres of radius Rcut around the atomic positions.   Parameter Rcut is read in from next line.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PROP.AVERAGED_POTENTIAL",
-      "superNames": [
-        "x_cpmd_section_input_PROP"
-      ]
-    }, {
-      "description": "Calculate atomic charges. Charges are calculated according to the method of Hirshfeld~\\cite{Hirshfeld77} and charges derived from the electrostatic potential~\\cite{Cox84}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PROP.CHARGES",
-      "superNames": [
-        "x_cpmd_section_input_PROP"
-      ]
-    }, {
-      "description": "Computes the optical conductivity according to the Kubo-Greenwod formula \\begin{equation*} \\sigma(\\omega) = \\frac{2 \\pi e^2}{3m^2 V_{\\rm cell}} \\frac{1}{\\omega } \\sum_{i,j} (f_i-f_j) |\\langle \\psi _i| \\hat{\\bf p} |\\psi _j \\rangle |^2 \\delta(\\epsilon _i -\\epsilon_j - \\hbar \\omega) \\label{condu} \\end{equation*} where $\\psi _i$ are the Kohn-Sham eigenstates, $\\epsilon _i$ their corresponding eigenvalues, $f_i$ the occupation number and the difference $f_i-f_j$ takes care of the fermionic occupancy. This calculation is executed when the keyword PROPERTIES is used in the section \\&CPMD ... \\&END. In the section \\&PROP ... \\&END the keyword CONDUCTIVITY must be present and the interval interval $\\Delta \\omega$ for the calculation of the spectrum is read from the next line. Note that, since this is a \"PROPERTIES\" calculation, {\\it you must have previously computed the electronic structure of your system and have a consistent \\refkeyword{RESTART} file ready to use}. Further keyword: \\texttt{STEP=0.14}, where (e.g.) 0.14 is the bin width in eV of the $\\sigma(\\omega)$ histogram if you want it to be different from $\\Delta \\omega$. A file MATRIX.DAT is written in your working directory, where all the non-zero transition amplitudes and related informations are reported (see the header of MATRIX.DAT). An example of application is given in Refs.~\\cite{solve,solve2}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PROP.CONDUCTIVITY",
-      "superNames": [
-        "x_cpmd_section_input_PROP"
-      ]
-    }, {
-      "description": "Computes the X-ray adsorption spectrum and related transition matrix elements according to Ref.~\\cite{xray}. This calculation is executed when the keyword PROPERTIES is used in the section \\&CPMD ... \\&END. In the section \\&PROP ... \\&END the keyword CORE SPECTRA must be present and the core atom number (e.g. 10 if it is the 10$th$ atom in your list) and core level energy (in au) are read from the next line, while in the following line the $n$ and $l$ quantum numbers of the selected core level, along with the exponential factor $a$ of the STO orbital for the core level must be provided. In the case of $1s$ states, the core orbital is reconstructed as \\begin{equation*} \\psi _{1s}(r) = 2 a^{\\frac{3}{2}} r \\cdot \\exp (-a\\cdot r) \\label{1s} \\end{equation*} and it is this $a$ value in au that must be supplied in input. As a general rule, first-row elements in the neutral case have the following $a$ values: B (4.64), C (5.63), N (6.62), O (7.62). For an excited atom these values would be of course a bit larger; e.g. for O it is 7.74453, i.e. 1.6 \\% larger. Since this is a \"PROPERTIES\" calculation, {\\it you must have previously computed the electronic structure of your system and have a consistent \\refkeyword{RESTART} file ready to use}. A file XRAYSPEC.DAT is written in your working directory, containing all the square transition amplitudes and related informations, part of which are also written in the standard output. Waring: in order to use this keyword you need special pseudopotentials. These are provided, at least for some elements, in the PP library of CPMD and are named as *\\_HOLE.psp",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PROP.CORE_SPECTRA",
-      "superNames": [
-        "x_cpmd_section_input_PROP"
-      ]
-    }, {
-      "description": "Sets the center of the cubefiles produced by the \\refkeyword{CUBEFILE} flag. The next line has to contain the coordinates of the center in Bohr or Angstrom, depending on whether the \\refkeyword{ANGSTROM} keyword was given. \\textbf{Default} is the geometric center of the system.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PROP.CUBECENTER",
-      "superNames": [
-        "x_cpmd_section_input_PROP"
-      ]
-    }, {
-      "description": "Plots the requested objects in .CUBE file format. If ORBITALS are demanded, the total number as well as the indices have to be given on the next and second next line. HALFMESH reduces the number of grid points per direction by 2, thus reducing the file size by a factor of 8.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PROP.CUBEFILE",
-      "superNames": [
-        "x_cpmd_section_input_PROP"
-      ]
-    }, {
-      "description": "Calculate the dipole moment. \n Without the additional keywords {\\bf BERRY} or {\\bf RS} this is only implemented for simple cubic and fcc supercells. The keyword {\\bf RS} requests the use of the real-space algorithm. The keyword {\\bf BERRY} requests the use of the Berry phase algorithm. \n {\\bf Default} is to use the real-space algorithm.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PROP.DIPOLE_MOMENT",
-      "superNames": [
-        "x_cpmd_section_input_PROP"
-      ]
-    }, {
-      "description": "Calculate the difference of dipole moments between the ground state density and a density generated by differently occupied Kohn-Sham orbitals.  On the next line the number of dipole moments to calculate and the total number orbitals has to be given. On the following lines the occupation of the states for each calculation has to be given. By default the dipoles are calculated by the method used for the {\\bf DIPOLE MOMENT} option and the same restrictions apply. If the {\\bf LOCAL DIPOLE} option is specified the dipole moment differences are calculated within the same boxes.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PROP.EXCITED_DIPOLE",
-      "superNames": [
-        "x_cpmd_section_input_PROP"
-      ]
-    }, {
-      "description": " Calculate the layer projected density of states. The number of layers is read from the next line.  To use the LDOS keyword, the user must first have performed a wavefunction optimization and then restart with with the \\refkeyword{PROPERTIES} and \\refkeyword{LANCZOS DIAGONALIZATION} keywords in the \\&CPMD section (and LDOS in the \\&PROP section).  \\textbf{Warning:} If you use special k-points for a special structure you need to symmetrize charge density for which you must specify the \\refkeyword{POINT GROUP}. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PROP.LDOS",
-      "superNames": [
-        "x_cpmd_section_input_PROP"
-      ]
-    }, {
-      "description": "Calculate $numloc$ local dipole moments.  $numloc$ is read from the next line followed by two numloc lines with the format: \\\\  $xmin$ $ymin$ $zmin$ \\\\  $xmax$ $ymax$ $zmax$ ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PROP.LOCAL_DIPOLE",
-      "superNames": [
-        "x_cpmd_section_input_PROP"
-      ]
-    }, {
-      "description": "Localize the molecular orbitals \\cite{Hutter94b} as defined through the atomic basis set.  The same localization transformation is then applied also to the wavefunctions in the plane wave basis. These wavefunction can be printed with the keyword {\\bf RHOOUT} specified in the section \\&CPMD section.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PROP.LOCALIZE",
-      "superNames": [
-        "x_cpmd_section_input_PROP"
-      ]
-    }, {
-      "description": "Do not print the wavefunctions in the atomic basis set.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PROP.NOPRINT_ORBITALS",
-      "superNames": [
-        "x_cpmd_section_input_PROP"
-      ]
-    }, {
-      "description": "Not documented",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PROP.OPTIMIZE_SLATER_EXPONENTS",
-      "superNames": [
-        "x_cpmd_section_input_PROP"
-      ]
-    }, {
-      "description": "Computes the polarisability of a system, intended as dipole moment per unit volume.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PROP.POLARISABILITY",
-      "superNames": [
-        "x_cpmd_section_input_PROP"
-      ]
-    }, {
-      "description": "The type of population analysis that is performed with the projected wavefunctions.  L\\\"owdin charges are given with both options. For the Davidson analysis~\\cite{Davidson67} the maximum complexity can be specified with the keyword {\\bf n-CENTER}. Default for n is 2, terms up to 4 are programmed. For the Davidson option one has to specify the number of atomic orbitals that are used in the analysis. For each species one has to give this number in a separate line. An input example for a water molecule is given in the hints section \\ref{hints:pop}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PROP.POPULATION_ANALYSIS",
-      "superNames": [
-        "x_cpmd_section_input_PROP"
-      ]
-    }, {
-      "description": "The wavefunctions are projected on atomic orbitals.  The projected wavefunctions are then used to calculate atomic populations and bond orders. The atomic orbitals to project on are taken from the \\&BASIS section. If there is no \\&BASIS section in the input a minimal Slater basis is used. See section~\\ref{input:basis} for more details. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PROP.PROJECT_WAVEFUNCTION",
-      "superNames": [
-        "x_cpmd_section_input_PROP"
-      ]
-    }, {
-      "description": "Calculate the dipole transition matrix element. \n On the following lines, the number of transitions and the involved orbitals are given. Example:  {\\tt \\begin{tabular}{ccc} \\multicolumn{2}{l}{\\bf TRANSITION MOMENT} 2 &   6 & 7 6 & 8 \\end{tabular} } \n This calculates the dipole transition matrix elements between KS states 6 and 7, and between 6 and 8.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PROP.TRANSITION_MOMENT",
-      "superNames": [
-        "x_cpmd_section_input_PROP"
-      ]
-    }, {
-      "description": "Calculation of properties",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PROP",
-      "superNames": [
-        "x_cpmd_section_input"
-      ]
-    }, {
-      "description": "Specifies the accuracy to be reached in the Cayley propagation scheme used in Ehrenfest type of dynamics and spectra calculation.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PTDDFT.ACCURACY",
-      "superNames": [
-        "x_cpmd_section_input_PTDDFT"
-      ]
-    }, {
-      "description": "Specifies a time dependent pi-pulse to be used with MOLECULAR DYNAMICS EH. Use PIPULSE together with TD\\_POTENTIAL. The pulse strength is read from the next line (see subroutine gaugepot\\_laser in td\\_util.F for further details).",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PTDDFT.PIPULSE",
-      "superNames": [
-        "x_cpmd_section_input_PTDDFT"
-      ]
-    }, {
-      "description": "Defines a restart code for the restart of the Ehrenfest dynamics (\\refkeyword{MOLECULAR DYNAMICS} EH) and the propagation spectra (\\refkeyword{PROPAGATION SPECTRA}). The restart option is read from the next line: 0(=default) restart from the (complex)wavefunctions in the file wavefunctions. This option is used in case of a continuation run; 1. restart from the the orbital files WAVEFUNCTION.n, where $n$ is the index of the KS orbital and runs from $1$ to the number of s tates (This states a prepare in a previuos run using the KOHN-SHAM ENERGIES principal keyward), 2; restart from the orbitals stored in RESTART (obtained from a optimization run with tight convergence (at least 1.D-7)).",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PTDDFT.RESTFILE",
-      "superNames": [
-        "x_cpmd_section_input_PTDDFT"
-      ]
-    }, {
-      "description": "Propagation TDDFT for Ehrenfest dynamics and spectra calculation  ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_PTDDFT",
-      "superNames": [
-        "x_cpmd_section_input"
-      ]
-    }, {
-      "description": "An Amber functional form for the classical force field is used. In this case coordinates and topology files as obtained by Amber have to be converted in Gromos format just for input/read consistency. This is done with the tool amber2gromos availabe with the CPMD/QMMM package. This keyword is mutually exclusive with the \\refkeyword{GROMOS} keyword (which is used by default).",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM.AMBER",
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": "The value for the box tolerance is read from the next line. In a QM/MM calculation the size of the QM-box is fixed and the QM-atoms must not come to close to the walls of this box. On top of always recentering the QM-box around the center of the distribution of the atoms, CPMD prints a warning message to the output when the distribution extends too much to fit into the QM-box properly anymore. This value may need to be adjusted to the requirements of the Poisson solver used (see section \\ref{hints:symm0}). {\\bf Default} value is 8~a.u.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM.BOX_TOLERANCE",
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": " The thickness parameter for soft, reflecting QM-box walls is read from the next line. This keyword allows to reverse the momentum of the particles (${\\bf p}_I \\rightarrow -{\\bf p}_I$) when they reach the walls of the simulation supercell similar to the full quantum case, but acting along all the three directions $x,y,z$. In the case this keyword is used in the \\&QMMM section,QM  particles are reflected back in the QM box. Contrary to the normal procedure of re-centering the QM-box, a soft, reflecting confinement potential is applied if atoms come too close to the border of the QM box~\\cite{box-walls}. It is highly recommended to also use \\refkeyword{SUBTRACT} COMVEL in combination with this feature. {\\bf NOTE:} to have your QM-box properly centered, it is best to run a short MD with this feature turned off and then start from the resulting restart with the soft walls turned on. Since the reflecting walls reverse the sign of the velocities, ${\\bf p}_I \\to -{\\bf p}_I$ ($I$ = QM atom index), be aware that this options affects the momentum conservation in your QM subsystem.  This feature is {\\bf disabled by default}",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM.BOX_WALLS",
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": "Add (dummy) hydrogen atoms to the QM-system to saturate dangling bonds when cutting between MM- and QM-system. This needs a special pseudopotential entry in the \\&ATOMS section (see section \\ref{sec:qmmm-cut-bonds} for more details).",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM.CAPPING",
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": "On the next line the name of a Gromos96 format coordinate file has to be given. Note, that this file must match the corresponding input and topology files. Note, that in case of hydrogen capping, this file has to be modified to also contain the respective dummy hydrogen atoms. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM.COORDINATES",
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": "The electrostatic interaction of the quantum system with the classical system is explicitly kept into account for all classical atoms  at a  distance $r \\leq $~\\refspekeyword{RCUT\\_NN}{RCUT-NN} from any quantum atom and for all the MM  atoms at a distance of \\refspekeyword{RCUT\\_NN}{RCUT-NN}~$< r \\leq$~\\refspekeyword{RCUT\\_MIX}{RCUT-MIX} and a charge larger than $0.1 e_0$ (NN atoms).  MM-atoms with a charge smaller than $0.1 e_0$ and a distance of \\refspekeyword{RCUT\\_NN}{RCUT-NN}~$< r \\leq$~\\refspekeyword{RCUT\\_MIX}{RCUT-MIX} and all MM-atoms with \\refspekeyword{RCUT\\_MIX}{RCUT-MIX}~$< r \\leq$~\\refspekeyword{RCUT\\_ESP}{RCUT-ESP} are coupled  to the QM system by a ESP coupling Hamiltonian (EC atoms).  If the additional \\texttt{LONG RANGE} keyword is specified, the interaction of the QM-system with the rest of the classical atoms is explicitly kept into account via interacting with a multipole expansion for the QM-system up to quadrupolar order. A file named \\texttt{MULTIPOLE} is produced.  If \\texttt{LONG RANGE} is omitted the quantum system is coupled to the classical atoms not in the NN-area and in the EC-area list via the force-field charges.  If the keyword \\texttt{ELECTROSTATIC COUPLING} is omitted, all classical atoms are coupled to the quantum system by the force-field charges (mechanical coupling).  The files INTERACTING.pdb, TRAJECTORY\\_INTERACTING, MOVIE\\_INTERACTING, TRAJ\\_INT.dcd, and ESP (or some of them) are created. The list of NN and EC atoms is updated every 100 MD steps. This can be changed using the keyword \\refkeyword{UPDATE LIST}.  The default values for the cut-offs are RCUT\\_NN=RCUT\\_MIX=RCUT\\_ESP=10 a.u.. These values can be changed by the keywords \\refspekeyword{RCUT\\_NN}{RCUT-NN}, \\refspekeyword{RCUT\\_MIX}{RCUT-MIX}, and \\refspekeyword{RCUT\\_ESP}{RCUT-ESP} with $r_{nn} \\leq r_{mix} \\leq r_{esp}$.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM.ELECTROSTATIC_COUPLING",
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": "The ESP-charg fit weighting parameter is read from the next line. {\\bf Default} value is $0.1 e_0$.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM.ESPWEIGHT",
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": "Specify charge interactions that should be excluded from the QM/MM hamiltonian. With the additional flag GROMOS, the exclusions from the Gromos topology are used. With the additional flag LIST, an explicit list is read from following lines. The format of that list has the number of exclusions in the first line and then the exclusions listed in pairs of numbers of the QM atom and the MM atom in Gromos ordering; the optional flag NORESP in this case requests usage of MM point charges for the QM atoms instead of the D-RESP charges (default).",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM.EXCLUSION",
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": "Convert some solven water molecules into solute molecules and thus using a flexible potential. With the BONDTYPE flag, the three bond potentials (OH1, OH2, and H1H2) can be given as index in the BONDTYPE section of the Gromos topology file. Note that the {\\bf non-bonded} parameters are taken from the SOLVENATOM section of the \\refkeyword{TOPOLOGY} file. {\\bf Default} is to use the values: 35, 35, 41. With the additional flag ALL this applies to all solvent water molecules, otherwise on the next line the number of flexible water molecules has to be given with the Gromos index numbers of their respective Oxygen atoms on the following line(s). On successful conversion a new, adapted topology file, MM\\_TOPOLOGY, is written that has to be used with the \\refkeyword{TOPOLOGY} keyword for subsequent restarts. Also the \\refkeyword{INPUT} file has to be adapted: in the SYSTEM section the number of solvent molecules has to be reduced by the number of converted molecules, and in the SUBMOLECULES section the new solute atoms have to be added accordingly.\\\\ Example:",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM.FLEXIBLE_WATER",
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": "A Gromos functional form for the classical force field is used (this is the default). This keyword is mutually exclusive with the \\refkeyword{AMBER} keyword.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM.GROMOS",
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": "With this option, restraints to Hirshfeld charges~\\cite{Hirshfeld77} can be turned on or off {\\bf Default} value is ON.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM.HIRSHFELD",
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": "On the next line the name of a Gromos input file has to be given. A short summary of the input file syntax and some keywords are in section \\ref{sec:qmmm-gromos-inp}. Note, that it has to be a correct input file, even though many options do not apply for QM/MM runs.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM.INPUT",
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": "Then maximum number of NN atoms, i.e. the number of atoms coupled to the QM system via \\refkeyword{ELECTROSTATIC COUPLING} is read from the next line. (Note: This keyword was renamed from MAXNAT in older versions of the QM/MM interface code to avoid confusion with the MAXNAT keyword in the \\refkeyword{ARRAYSIZES ... END ARRAYSIZES} block.) {\\bf Default} value is 5000.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM.MAXNN",
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": "If the program is run on more than one node, the MM forces calculation is performed on all nodes. Since the MM part is not parallelized, this is mostly useful for systems with a small MM-part and for runs using only very few nodes. Usually the QM part of the calculation needs the bulk of the cpu-time in the QM/MM. This setting is the default. See also under \\refkeyword{SPLIT}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM.NOSPLIT",
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": "Restart the MD with coordinates and velocities from a previous run. With the additional flag FRAME followed by the frame number the trajectory frame can be selected. With the flag FILE followed by the name of the trajectory file, the filename can be set (Default is TRAJECTORY). Finally the flag REVERSE will reverse the sign of the velocities, so the system will move backwards from the selected point in the trajecory.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM.RESTART_TRAJECTORY",
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": "The sampling rate for writing a trajectory of the interacting subsystem is read from the next line. With the additional keyword OFF or a sampling rate of 0, those trajectories are not written. The coordinates of the atoms atoms contained in the file INTERACTING.pdb are written, in the same order, on the file TRAJECTORY\\_INTERACTING every.  If the \\refkeyword{MOVIE} output is turned on, a file MOVIE\\_INTERACTING is written as well.  With the additional keyword DCD the file TRAJ\\_INT.dcd is also written to. if the sampling rate is negative, then \\textbf{only} the TRAJ\\_INT.dcd is written.  {\\bf Default} value is 5 for MD calculations and OFF for others.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM.SAMPLE_INTERACTING",
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": "If the program is run on more than one node, the MM forces calculation is performed on a separate node. This is mostly useful for systems with a large MM-part and runs with many nodes where the accumulated time used for the classical part has a larger impact on the performace than losing one node for the (in total) much more time consuming QM-part. {\\bf Default} is \\refkeyword{NOSPLIT}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM.SPLIT",
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": "Display timing information about the various parts of the QM/MM interface code in the output file. Also a file \\texttt{TIMINGS} with even more details is written. This option is off by {\\bf default}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM.TIMINGS",
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": "On the next line the name of a Gromos topology file has to be given. Regardless of the force field, this topology file has to be in Gromos format\\cite{gromos96}. Topologies created with Amber % or Gromacs (Gromos/OPLS-forcefield) can be converted using the respective conversion tools shipped with the interface code. A short summary of the topology file syntax and some keywords are in section \\ref{sec:qmmm-gromos-inp}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM.TOPOLOGY",
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": "On the next line the number of MD steps between updates of the various lists of atoms for \\refkeyword{ELECTROSTATIC COUPLING} is given. At every list update a file INTERACTING\\_NEW.pdb is created (and overwritten).  {\\bf Default} value is 100.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM.UPDATE_LIST",
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": "The progress of the QM/MM simulation is reported more verbosely in the output. This option is off by {\\bf default}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM.VERBOSE",
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": "The Temperatures of the QM subsystem, the MM solute (without the QM atoms) and the solvent (if present) are calculated separately and writen to the standard output and a file \\texttt{QM\\_TEMP}. The file has 5 columns containing the QM temperature, the MM temperature, the solvent temperature (or 0.0 if the solvent is part of the solute), and the total temperature in that order. With the optional parameters STEP followed by an integer, this is done only every \\texttt{nfi\\_lt} timesteps.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM.WRITE_LOCALTEMP",
-      "superNames": [
-        "x_cpmd_section_input_QMMM"
-      ]
-    }, {
-      "description": "Input for Gromos QM/MM interface (see section \\ref{sec:qmmm}).",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_QMMM",
-      "superNames": [
-        "x_cpmd_section_input"
-      ]
-    }, {
-      "description": "Request to discard trivial modes in vibrational analysis from linear response (both \\refkeyword{PHONON} and \\refkeyword{LANCZOS}).  {\\bf OFF} = argument for performing no projection. {\\bf PARTIAL} = argument for projecting out only translations (this is the default). {\\bf TOTAL} = argument for projecting both rotations and translations. {\\bf LINEAR} = argument for projecting rotations around the $C - \\infty$ axis in a linear molecule (not implemented yet).",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_RESP.DISCARD",
-      "superNames": [
-        "x_cpmd_section_input_RESP"
-      ]
-    }, {
-      "description": "Not documented.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_RESP.EIGENSYSTEM",
-      "superNames": [
-        "x_cpmd_section_input_RESP"
-      ]
-    }, {
-      "description": "Calculate the EPR $g$ tensor for the system. This routine accepts most, if not all, of the options available in the NMR routine (RESTART, NOSMOOTH, NOVIRTUAL, PSI0, RHO0, OVERLAP and FULL). Most important new options are:  {\\bf FULL SMART}: does a calculation with improved accuracy. A threshold value (between 0 and 1) must be present on the next line. The higher the threshold value, the lower the computational cost, but this will also reduce the accuracy (a bit). Typically, a value of 0.05 should be fine. {\\bf OWNOPT}: for the calculation of the $g$ tensor, an effective potential is needed. By default, the EPR routine uses the local potential ($V_{LOC} = V_{PP,LOC} + V_{HARTREE} + V_{XC}$). This works well with Goedecker pseudopotentials, but rather poor with Troullier-Martins pseudopotentials. When using this option, the following potential is used instead: $$ V_{EFF} = -\\frac{Z}{r}\\mathrm{erf}(r/r_c) + V_{HARTREE} + V_{XC} $$ and $r_c$ (greater than 0) is read on the next line. {\\bf HYP}: calculates the hyperfine tensors. See epr\\_hyp.F for details.  Contact Reinout.Declerck@UGent.be should you require further information.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_RESP.EPR",
-      "superNames": [
-        "x_cpmd_section_input_RESP"
-      ]
-    }, {
-      "description": "Calculates the response to a change of occupation number of chosen orbitals. The indices of these orbitals are read from the following nf lines ({\\bf default nf=1}). The orbitals themselves are not read from any \\refkeyword{RESTART} file but from WAVEFUNCTION.* files generated with \\refkeyword{RHOOUT} in the \\&CPMD section; to recall this the orbital numbers have to be negative, just like for the \\refkeyword{RHOOUT} keyword.  A weight can be associated with each orbital if given just after the orbital number, on the same line. It corresponds to saying how many electrons are put in or taken from the orbital. For example;",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_RESP.FUKUI",
-      "superNames": [
-        "x_cpmd_section_input_RESP"
-      ]
-    }, {
-      "description": "Not documented.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_RESP.HARDNESS",
-      "superNames": [
-        "x_cpmd_section_input_RESP"
-      ]
-    }, {
-      "description": "Not documented.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_RESP.INTERACTION",
-      "superNames": [
-        "x_cpmd_section_input_RESP"
-      ]
-    }, {
-      "description": "Like the standard CPMD option, this keeps the C0 ground state wavefunctions in the direct space representation during the calculation. Can save a lot of time, but is incredibly memory intensive.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_RESP.KEEPREALSPACE",
-      "superNames": [
-        "x_cpmd_section_input_RESP"
-      ]
-    }, {
-      "description": "\\label{sec:kpert",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_RESP.KPERT",
-      "superNames": [
-        "x_cpmd_section_input_RESP"
-      ]
-    }, {
-      "description": " lanczos\\_dim  iterations   conv\\_threshold lanczos\\_dim= dimension of the vibrational d.o.f. iterations = no. of iterations desired for this run conv\\_threshold = threshold for convergence on eigenvectors CONTINUE = argument for continuing Lanczos diagonalization from a previous run (reads file LANCZOS\\_CONTINUE) DETAILS  = argument for verbosity. prints a lot of stuff ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_RESP.LANCZOS",
-      "superNames": [
-        "x_cpmd_section_input_RESP"
-      ]
-    }, {
-      "description": "Calculate the NMR chemical shielding tensors for the system. Most important option: FULL, does a calculation with improved accuracy for periodic systems but takes a lot of time. Isolated systems: Use OVERLAP and 0.1 (on next line) for the same effect. \\textit{Be careful for non-hydrogen nuclei.} The shielding is calculated without contribution from the core electrons. Contact sebastia@mpip-mainz.mpg.de for further details.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_RESP.NMR",
-      "superNames": [
-        "x_cpmd_section_input_RESP"
-      ]
-    }, {
-      "description": " Do not perform a ground state wfn optimization. Be sure the restarted wfn is at the BO-surface. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_RESP.NOOPT",
-      "superNames": [
-        "x_cpmd_section_input_RESP"
-      ]
-    }, {
-      "description": "Not documented.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_RESP.OACP",
-      "superNames": [
-        "x_cpmd_section_input_RESP"
-      ]
-    }, {
-      "description": "Calculate the harmonic frequencies from perturbation theory.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_RESP.PHONON",
-      "superNames": [
-        "x_cpmd_section_input_RESP"
-      ]
-    }, {
-      "description": " Uses the Polak-Ribiere formula for the conjugate gradient algorithm. Can be safer in the convergence. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_RESP.POLAK",
-      "superNames": [
-        "x_cpmd_section_input_RESP"
-      ]
-    }, {
-      "description": "Calculate the polarizability (also in periodic systems) as well as Born-charges and dipole moment.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_RESP.RAMAN",
-      "superNames": [
-        "x_cpmd_section_input_RESP"
-      ]
-    }, {
-      "description": " Uses a harder preconditioner. For experts: The Hamiltonian is approximated by the kinetic energy, the G-diagonal Coulomb potential and the KS-energies. The number obtained this way must not be close to zero. This is achieved by smoothing it with This is achieved by smoothing it with $$x \\to f(x) = \\sqrt{x^2 + \\epsilon^2} \\; \\; [{\\rm default}] $$ or $$x \\to f(x) = (x^2 + \\epsilon ^2)/x \\; \\; [{\\rm this \\; option}] $$ The HARD option conserves the sign of the approximate Hamiltonian whereas the default formula does never diverge. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_RESP.TIGHTPREC",
-      "superNames": [
-        "x_cpmd_section_input_RESP"
-      ]
-    }, {
-      "description": "Response calculations ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_RESP",
-      "superNames": [
-        "x_cpmd_section_input"
-      ]
-    }, {
-      "description": "Set the \\refkeyword{CDFT} acceptor atoms. Parameter NACCR must be specified next to the keyword. NACCR $\\in [1,2,...,N]$ is the number of acceptor Atoms ($N$ being the total number of atoms). The indices of NACCR atoms separated by whitespaces are read from the next line. {\\bf HDASINGLE} \\defaultvalue{off} if set together with CDFT HDA, CPMD performs a constrained HDA calculation with only an ACCEPTOR group weight but different constraint values $N_\\text{c}$. {\\bf WMULT} \\defaultvalue{off} if set together with CDFT HDA, CPMD performs a constrained HDA calculation with two different an ACCEPTOR group weights for the two states. {\\bf HDASINGLE} and {\\bf WMULT} are mutually exclusive.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.ACCEPTOR",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "The atomic coordinates and the supercell parameters and several other parameters are read in {\\AA}ngs\\-troms. \n {\\bf Default} is {\\bf atomic units} which are always used internally. Not supported for \\refkeyword{QMMM} calculations. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.ANGSTROM",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "The parameters specifying the super cell are read from the next line. Six numbers in the following order have to be provided: $a$, $b/a$, $c/a$, $\\cos \\alpha$, $\\cos \\beta$, $\\cos \\gamma$. For cubic phases, $a$ is the lattice parameter. CPMD will check those values, unless you turn off the test via \\refkeyword{CHECK SYMMETRY}. With the keyword {\\bf ABSOLUTE}, you give $a$, $b$ and $c$. With the keyword {\\bf DEGREE}, you provide $\\alpha$, $\\beta$ and $\\gamma$ in degrees instead of their cosine. With the keyword {\\bf VECTORS}, the lattice vectors $a1$, $a2$, $a3$ are read from the next line instead of the 6 numbers. In this case the {\\bf SYMMETRY} keyword is not used.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.CELL",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "The total charge of the system is read from the next line. \\textbf{Default} is \\defaultvalue{0}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.CHARGE",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "The precision with which the conformance of the \\refkeyword{CELL} parameters are checked against the (supercell) \\refkeyword{SYMMETRY} is read from the next line. With older versions of CPMD, redundant variables could be set to arbitrary values; now \\textbf{all} values have to conform. If you want the old behavior back, you can turn the check off by adding the keyword {\\bf OFF} or by providing a negative precision. \\textbf{Default} value is: \\defaultvalue{1.0e-4}",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.CHECK_SYMMETRY",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "Not documented.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.CLASSICAL_CELL",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "Isolated system such as a molecule or a cluster. Same effect as \\refkeyword{SYMMETRY} 0, but allows a non-orthorhombic cell. Only rarely useful.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.CLUSTER",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "Apply a cutoff function to the kinetic energy term~\\cite{bernasconi95} in order to simulate constant cutoff dynamics. The parameters $A$, $\\sigma$ and $E_o$ are read from the next line (all quantities have to be given in Rydbergs). $$ G^2 \\to G^2 + A \\left[ 1 + \\mbox{erf} \\left( {\\frac{1}{2} G^2 -  \\frac{E_o}{\\sigma}} \\right) \\right] $$ ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.CONSTANT_CUTOFF",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "Calculate non-adiabatic couplings~\\cite{nonadiabatic} using linear-response theory. With BRUTE FORCE, the linear response to the nuclear displacements along all Cartesian coordinates is calculated. With NVECT=$n$, at most $n$ cycles of the iterative scheme in \\cite{nonadiabatic} are performed. However, the iterative calculation is also stopped earlier if its contribution to the non-adiabatic coupling vector is smaller a given tolerance (TOL=$C_{\\mathrm{tol}}$). In the case of the iterative scheme, also the option THR can be given, followed by three lines each containing a pair of a threshold contribution to the non-adiabatic coupling vector and a tolerance for the linear-response wavefunction (see \\cite{nonadiabatic}). Do not forget to include a \\&LINRES section in the input, even if the defaults are used. See \\refkeyword{COUPLINGS NSURF}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.COUPLINGS_LINRES",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "Required for non-adiabatic couplings: the Kohn-Sham states involved in the transition. For the moment, only one pair of states makes sense, NSURF=1. On the following line, the orbital numbers of the two Kohn-Sham states and a weight of 1.0 are expected. For singlet-singlet transitions, the ROKS-based Slater transition-state density (\\refkeyword{LOW SPIN EXCITATION LSETS}) should be used. For doublet-doublet transitions, the local spin-density approximation (\\refkeyword{LSD}) with the occupation numbers (\\refkeyword{OCCUPATION}, \\refkeyword{NSUP}, \\refkeyword{STATES}) of the corresponding Slater transition-state density should be used.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.COUPLINGS_NSURF",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "Calculate non-adiabatic couplings~\\cite{nonadiabatic} using finite differences (FD and PROD are two different finite-difference approximations). The displacement $\\epsilon$ is expected in atomic units. If NAT=$n$ is given, the coupling vector acting on only a subset of $n$ atoms is calculated. In this case, a line containing $n$ atom sequence numbers is expected. See \\refkeyword{COUPLINGS NSURF}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.COUPLINGS",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "The {\\bf cutoff} for the plane wave basis in {\\bf Rydberg} is read from the next line. The keyword {\\bf SPHERICAL} is used with k points in order to have $|g + k|^2 < E_{cut}$ instead of $|g|^2 < E_{cut}$. This is the default.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.CUTOFF",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "Set the plane wave energy cutoff for the density. The value is read from the next line. The density cutoff is usally automatically determined from the wavefunction \\refkeyword{CUTOFF} via the \\refkeyword{DUAL} factor. With the additional flag {\\bf NUMBER} the number of plane waves can be specified directly. This is useful to calculate bulk modulus or properties depending on the volume. The given energy cutoff has to be bigger than the one to have the required plane wave density number.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.DENSITY_CUTOFF",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "Set the \\refkeyword{CDFT} donor atoms. Parameter NACCR must be specified next to the keyword. NDON $\\in \\mathbb{R}_+$ is the number of Donor Atoms ($N$ being the total number of atoms).  If NDON$>0$ the indices of NDON atoms separated by whitespaces are read from the next line else only use an Acceptor group in the CDFT weight.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.DONOR",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "The ratio between the wavefunction energy \\refkeyword{CUTOFF} and the \\refkeyword{DENSITY CUTOFF} is read from the next line.  \n {\\bf Default} is {\\bf 4}. \n There is little need to change this parameter, except when using ultra-soft pseudopotentials, where the wavefunction cutoff is very low and the corresponding density cutoff is too low to represent the augmentation charges accurately. In order to maintain good energy conservation and have good convergens of wavefunctions and related parameters, {\\bf DUAL} needs to be increased to values of 6--10.  Warning: You can have some trouble if you use the {\\bf DUAL} option with the symmetrization of the electronic density.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.DUAL",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "Perform an energy profile calculation at the end of a wavefunction optimization using the ROKS or ROSS methods.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.ENERGY_PROFILE",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "Applies an external electric field to the system using the Berry phase. The electric field vector in AU is read from the next line.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.EXTERNAL_FIELD",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": " Set an additional cutoff for wavefunctionand density to be used in the calculation of exact exchange. Cutoffs for wavefunctions and densities are read from the next line in Rydberg units. Defaults are the same cutoffs as for the normal calculation. Only lower cutoffs than the defaults can be specified. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.HFX_CUTOFF",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "Specifies a constraint on the super cell in constant pressure dynamics or geometry optimization. The shape of the cell is held fixed, only the volume changes.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.ISOTROPIC_CELL",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "With no option, read in the next line with the number of k-points and for each k-point, read the components in the Cartesian coordinates (units~$2\\pi/a$) and the weight.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.KPOINTS",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "Slater transition-state density with restricted open-shell Kohn-Sham (low spin excited state). Currently works only with ROKS but not with ROSS, ROOTHAAN, or CAS22. See Ref.~\\cite{lsets}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.LOW_SPIN_EXCITATION_LSETS",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "Use the low spin excited state functional~\\cite{Frank98}. For ROKS calculations, see also the \\refkeyword{ROKS} keyword in the \\&CPMD-section.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.LOW_SPIN_EXCITATION",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "Determines the energy expression used in LSE calculations. The two parameters LSEA and LSEB are read from the next line. \\[E = \\mbox{LSEA} \\cdot E(Mixed) + \\mbox{LSEB} \\cdot E(Triplet)\\] The default (LSEA $= 2$ and LSEB $= 1$) corresponds to singlet symmetry. For the lowest triplet state, the \\refkeyword{LSE PARAMETERS} must be set to 0 and 1 (zero times mixed state plus triplet). See ref \\cite{Frank98} for a description of the method.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.LSE_PARAMETERS",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "The number of {\\bf real space mesh} points in $x-$, $y-$ and $z-$direction is read from the next line.  If the values provided by the user are not compatible with the plane-wave cutoff or the requirements of the FFT routines the program chooses the next bigger valid numbers.  {\\bf Default} are the {\\bf minimal values} compatible with the energy cutoff and the {\\bf FFT} requirements.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.MESH",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "This keyword only applies to LSD calculations. The multiplicity (2$S$+1) is read from the next line. {\\bf Default} is the {\\bf smallest possible} multiplicity.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.MULTIPLICITY",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "The number of states of the same spin as the first state is read from the next line.  This keyword makes only sense in spin-polarized calculations (keyword \\refkeyword{LSD}).",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.NSUP",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "The occupation numbers are read from the next line. This keyword must be preceeded by  \\refkeyword{STATES}. The FIXED option fixes the occupation numbers for the diagonalization scheme, otherwise this option is meaningless.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.OCCUPATION",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "The point group symmetry of the system can be specified in the next line. With the keyword {\\sl AUTO} in the next line, the space group is determined automatically. This affects the calculation of nuclear forces and ionic positions. The electronic density and nuclear forces are symmetrized in function of point group symmetry. The group number is read from the next line. Crystal symmetry groups:",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.POINT_GROUP",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "This keyword determines the method for the solution of the Poisson equation for isolated systems. Either Hockney's method~\\cite{Hockney70} or Martyna and Tuckerman's method~\\cite{Martyna99} is used. The smoothing parameter (for Hockney's method) or $L \\times \\alpha$ for Tuckerman's method can be read from the next line using the {\\bf PARAMETER} keyword.  For more information about the usage of this parameter see also section \\ref{hints:symm0}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.POISSON_SOLVER",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "Assume {\\bf periodic boundary} condition in {\\bf $x$-direction}. %       You also need to set the 'cluster option' (i.e. \\refkeyword{SYMMETRY} 0). ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.POLYMER",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "The {\\bf external pressure} on the system is read from the next line (in {\\bf kbar}).",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.PRESSURE",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "This cell is used to calculate the Miller indices in a constant pressure simulation. This keyword is only active together with the option {\\bf PARRINELLO-RAHMAN}. The parameters specifying the reference (super) cell are read from the next line.  Six numbers in the following order have to be provided: $a$, $b/a$, $c/a$, $\\cos \\alpha$, $\\cos \\beta$, $\\cos \\gamma$. The keywords {\\bf ABSOLUTE} and {\\bf DEGREE } are described in {\\bf CELL} option.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.REFERENCE_CELL",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "{\\bf Scale atomic coordinates} of the system with the lattice constants (see {\\bf CELL}). You can indicate an additional scale for each axis with the options {\\bf SX}, {\\bf SY} and {\\bf SZ}. For instance, if you indicate SX=sxscale, you give your x-coordinates between $0.$ and sxscale (by default $1.$). This is useful when you use many primitive cells. With the keyword {\\bf CARTESIAN}, you specify that the given coordinates are in Cartesian basis, otherwise the default with the {\\bf SCALE} option is in direct lattice basis. In all cases, the coordinates are multiplied by the lattice constants. If this keyword is present an output file GEOMETRY.scale is written. This file contains the lattice vectors in \\AA and atomic units together with the atomic coordinates in the direct lattice basis.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.SCALE",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "The number of states used in the calculation is read from the next line.  This keyword has to preceed the keyword {\\bf OCCUPATION}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.STATES",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "By default, if nothing is specified, assume {\\bf periodic boundary} condition in {\\bf $x$- and $y$-direction}. With the extra keywords {\\sl XY}, {\\sl YZ} or {\\sl ZX}, the periodicity of the systems is assumed to be along $(x,y)$, $(y,z)$ or $(z,x)$, respectively. %        You also need to set the 'cluster option' (i.e. \\refkeyword{SYMMETRY} 0). ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.SURFACE",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "{\\bf Input coordinates} are {\\bf symmetrized} according to the {\\bf point group} specified.  This only makes sense when the structure already is close to the symmetric one.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.SYMMETRIZE_COORDINATES",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "The {\\bf supercell symmetry type} is read from the next line. You can put a number or a keyword. {\\small \\begin{description} \\renewcommand{\\makelabel}[1]{\\hbox to 2em {\\hfill#1}} \\item[0]  {\\bf ISOLATED} system in a cubic/orthorhombic box~\\cite{Hockney70,Landman} with ISOLATED MOLECULE option activated. By default the Hockney method (see \\refkeyword{POISSON SOLVER}) is used for solving the Poisson equations. You can use this option in combination with \\refkeyword{POLYMER} or \\refkeyword{SURFACE} for systems that are periodic in only 1 or 2 dimensions. The default Poisson solver is MORTENSEN in this case. See the Hints and Tricks section for some additional requirements when calculating isolated system. \\item[1]  Simple {\\bf CUBIC} \\item[2]  {\\bf FACE CENTERED CUBIC} ({\\bf FCC}) \\item[3]  {\\bf BODY CENTERED CUBIC} ({\\bf BCC}) \\item[4]  {\\bf HEXAGONAL} \\item[5]  {\\bf TRIGONAL} or {\\bf RHOMBOHEDRAL} \\item[6]  {\\bf TETRAGONAL} \\item[7]  {\\bf BODY CENTRED TETRAGONAL} ({\\bf BCT}) \\item[8]  {\\bf ORTHORHOMBIC} \\item[12] {\\bf MONOCLINIC} \\item[14] {\\bf TRICLINIC} \\end{description} } Warning: This keyword should not be used with the keyword {\\bf CELL VECTORS}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.SYMMETRY",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "The number of additional supercells included in the real space sum for the Ewald term is read from the next line. Default is 0, for small unit cells larger values (up to 8) have to be used.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.TESR",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "Set the radial \\refkeyword{CDFT} weight cutoff for all atom species to CUT, which is specified next to the keyword. Default is a species specific cutoff at the distance where the magnitude of the respective promolecular density is smaller than $10^{-6}$.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.WCUT",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "Use Gaussian weight functions instead of Hirshfeld promolecular orbitals in the \\refkeyword{CDFT} weight. Parameter NWG is specified next to the keyword and has to be equal to the number of different atom species in the calculation. The Gaussian widths $\\sigma_i$ of the species $i$ are read from subsequent lines.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.WGAUSS",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "Specifies a constraint on the super cell in constant pressure dynamics or geometry optimizations. The supercell may only shrink or grow in z-direction. Should be very useful for ``dense slab'' configurations, e.g. a water layer between solid slabs. \\textbf{Please note:} this is by no means intended to give a statistically meaningful ensemble, but merely to provide a tool for efficient equilibration of a specific class of system. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM.ZFLEXIBLE_CELL",
-      "superNames": [
-        "x_cpmd_section_input_SYSTEM"
-      ]
-    }, {
-      "description": "Simulation cell and plane wave parameters (\\textbf{required}). ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_SYSTEM",
-      "superNames": [
-        "x_cpmd_section_input"
-      ]
-    }, {
-      "description": "This keyword controls the residual DIIS method for TDDFT diagonalization. This method is used at the end of a DAVIDSON diagonalization for roots that are not yet converged. The first number gives the maxium iterations, the second the maximum allowed restarts, and the third the maximum residual allowed when the method is invoked. \n \\textbf{Default} values are \\defaultvalue{20}, \\defaultvalue{3} and \\defaultvalue{$10^{-3}$}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_TDDFT.DAVIDSON_RDIIS",
-      "superNames": [
-        "x_cpmd_section_input_TDDFT"
-      ]
-    }, {
-      "description": "Specify the iterative diagonalizer to be used. \n \\textbf{Defaults} are {\\sl DAVIDSON} for the Tamm--Dancoff method, {\\sl NONHERMIT} (a non-hermitian Davidson method) for TDDFT LR and {\\sl PCG} (Conjugate gradients) for the optimized subspace method. The additional keyword {\\sl MINIMIZE} applies to the PCG method only. It forces a line minimization with quadratic search. \n \\textbf{Default} is \\defaultvalue{not to use line minimization}.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_TDDFT.DIAGONALIZER",
-      "superNames": [
-        "x_cpmd_section_input_TDDFT"
-      ]
-    }, {
-      "description": "Non adiabatic (nonadiabatic, non-adiabatic) Tully's trajectory surface hopping dynamics using TDDFT energies and forces, coupled with an external field~\\cite{tavernelli2010}. To be used together with the keywords \\refkeyword{MOLECULAR DYNAMICS} BO, \\refkeyword{TDDFT} in the \\&CPMD section, and \\refkeyword{T-SHTDDFT} in the \\&TDDFT section. Do NOT use the keyword \\refkeyword{T-SHTDDFT} together with the keyword \\refkeyword{SURFACE HOPPING} in \\&CPMD, which invokes the SH scheme based on \\refkeyword{ROKS}~\\cite{surfhop} (see \\refkeyword{SURFACE HOPPING}). This keyword follow the same principle as described for the keyword \\refkeyword{T-SHTDDFT}, except that, in the present dynamics, the trajectory starts on the ground state and is coupled with an external field through the equations of motion for the amplitudes of Tully's trajectory surface hopping. According to the evolution of the amplitudes of the different excited states, the running trajectory can jump on an excited state. From there, deactivation through nonradiative processes is possible, within the normal trajectory surface hopping scheme. Parameter \\textit{aampl}, \\textit{adir}, \\textit{afreq}, and \\textit{apara1} are read from the next line. The amplitude of the vector potential is provided in \\textit{aampl} and its polarization is given in \\textit{adir} (1 = x-polarized, 2 = y-polarized, 3 = z-polarized, 4 = all components). The keyword \\textit{afreq} gives the frequency of the field and \\textit{apara1} is a free parameter for a specific user-specified pulse. Important points: the applied electromagnetic field needs to be hard coded in the subroutine sh\\_tddft.F, in the subroutine SH\\_EXTPOT. The vector potential is used for the coupling with the amplitudes equations. Be careful to use a time step small enough for a correct description of the pulse. The pulse is printed in the file SH\\_EXTPT.dat (step, A(t), E(t)). ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_TDDFT.EXTPOT",
-      "superNames": [
-        "x_cpmd_section_input_TDDFT"
-      ]
-    }, {
-      "description": "The state for which the forces are calculated is read from the next line. Default is for state 1.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_TDDFT.FORCE_STATE",
-      "superNames": [
-        "x_cpmd_section_input_TDDFT"
-      ]
-    }, {
-      "description": "Use localized orbitals in the TDDFT calculation. Default is to use canonical orbitals.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_TDDFT.LOCALIZATION",
-      "superNames": [
-        "x_cpmd_section_input_TDDFT"
-      ]
-    }, {
-      "description": "Calculate and group Kohn--Sham orbitals into molecular states for a TDDFT calculation.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_TDDFT.MOLECULAR_STATES",
-      "superNames": [
-        "x_cpmd_section_input_TDDFT"
-      ]
-    }, {
-      "description": "The parameters for the PCG diagonalization are read from the next line. If {\\sl MINIMIZE} was used in the \\refkeyword{DIAGONALIZER} then the total number of steps (default 100) and the convergence criteria (default $10^{-8}$) are read from the next line. Without minimization in addition the step length (default 0.5) has also to be given.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_TDDFT.PCG_PARAMETER",
-      "superNames": [
-        "x_cpmd_section_input_TDDFT"
-      ]
-    }, {
-      "description": "Calculate properties of excited states at the end of an \\refkeyword{ELECTRONIC SPECTRA} calculations. default is to calculate properties for all states. Adding the keyword {\\bf STATE} allows to restrict the calculation to only one state. The number of the state is read from the next line.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_TDDFT.PROPERTY",
-      "superNames": [
-        "x_cpmd_section_input_TDDFT"
-      ]
-    }, {
-      "description": "Reorder the localized states according to a distance criteria. The number of reference atoms is read from the next line. On the following line the position of the reference atoms within the set of all atoms has to be given. The keyword \\refkeyword{LOCALIZE} is automatically set. The minimum distance of the center of charge of each state to the reference atoms is calculated and the states are ordered with respect to decreasing distance. Together with the {\\sl SUBSPACE} option in a \\refkeyword{TAMM-DANCOFF} calculation this can be used to select specific states for a calculation.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_TDDFT.REORDER_LOCAL",
-      "superNames": [
-        "x_cpmd_section_input_TDDFT"
-      ]
-    }, {
-      "description": "Reorder the canonical Kohn--Sham orbitals prior to a TDDFT calculation. The number of states to be reordered is read from the next line. On the following line the final rank of each states has to be given. The first number given corresponds to the HOMO, the next to the HOMO - 1 and so on. All states down to the last one changed have to be specified, no holes are allowed. This keyword can be used together with the {\\sl SUBSPACE} option in a \\refkeyword{TAMM-DANCOFF} calculation to select arbitrary states. Default is to use the ordering of states according to the Kohn--Sham eigenvalues.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_TDDFT.REORDER",
-      "superNames": [
-        "x_cpmd_section_input_TDDFT"
-      ]
-    }, {
-      "description": "The parameters for the orbital rotations in an optimized subspace calculation (see \\refkeyword{TAMM-DANCOFF}) are read from the next line. The total number of iterations (default 50), the convergence criteria (default $10^{-6}$) and the step size (default 0.5) have to be given.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_TDDFT.ROTATION_PARAMETER",
-      "superNames": [
-        "x_cpmd_section_input_TDDFT"
-      ]
-    }, {
-      "description": "Input for TDDFT calculations  ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_TDDFT",
-      "superNames": [
-        "x_cpmd_section_input"
-      ]
-    }, {
-      "description": " Parameters for empirical van der Waals correction schemes are set with the keyword. This requires the \\refkeyword{VDW CORRECTION} keyword to be set in the \\&CPMD section.  For Grimme's {\\bf DFT-D2} type (see below) an automatic assignment of the parameters can be requested by putting {\\bf ALL DFT-D2} on the next line. Otherwise the number of pairs {\\itshape NVDW} is read from the next line and followed by {\\itshape NVDW} lines of parameters: {\\itshape TYPE}, $\\alpha$, $\\beta$, $C_6^{\\alpha\\beta}$, $R_0^{\\alpha\\beta}$, and $d$ for each pair of atom types $\\alpha$ and $\\beta$, where $\\alpha$ and $\\beta$ are the indexes of pseudopotentials (and their associated groups of atoms) in the order they are listed in the \\&ATOMS section. For type {\\bf DFT-D2} only $\\alpha$ and $\\beta$ are required. If the other parameters are ommited the internal table of parameters is used. % Note:  References to two papers by R. LeSar have % been removed from this entry because Elstner's % damping function is quite different from LeSars, % Elstner does not reference LeSar's work, % and LeSar's damping function was adopted from % earlier work (ie., LeSar was not the first to % use such corrections.)  It does appear that % LeSar's function may be in the CPMD source code, % but it is commented out.  A presently implemented damped dispersion model, described by M. Elstner {\\itshape et al.}\\cite{Elstner}, having the same form as that constructed by Mooij {\\itshape et al.}\\cite{mooij:99}, is activated by specifying {\\bf C6} as {\\itshape TYPE}.  This model is expressed as % Elstner's Damping function: \\begin{equation} \\label{elstner-damping-function} %\\ref{elstner-damping-function} E_{vdW} = \\sum_{ij} \\frac{C_6^{\\alpha\\beta}}{{R^{\\alpha\\beta}_{ij}}^6} \\left(1 - \\exp{ \\left[-d \\left(\\frac{R^{\\alpha\\beta}_{ij}}{R^{\\alpha\\beta}_0} \\right)^7 \\right]} \\right)^4. \\end{equation} A table of parameters appropriate for this particular model, using the PBE and BLYP functionals, is available \\cite{williams-vdw:06}.  Alternatively Van der Waals correction according to Grimme can be used \\cite{Grimme06} by selecting {\\itshape TYPE} {\\bf DFT-D2}. \\begin{equation} E_{disp} = - s_6 \\sum_{i=1}^{N_{at} -1} \\sum_{j=i+1}^{N_{at}} \\frac{C_6^{ij}}{R_{ij}^6} f_{dmp} (R_{ij}) \\end{equation} The values of $C_6$ and $R_0$ are not specific that are used by this method are taken from \\cite{Grimme06} and stored internally (see above for details). Namely, all elements from H ($Z=1$) to Rn ($Z=86$) are available, whereas elements beyond Rn give by default a zero contribution. Note that the parameter $s_6$ depends on the functional used and has to be provided consistently with the DFT one chosen for the calculation. The following line has to be added {S6GRIMME} and the type of functional is read from the next line. One of the following labels has to be provided: {BP86, BLYP, B3LYP, PBE, TPSS, REVPBE, PBE0}. Note that Grimme vdW does not support other functionals. ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_VDW.VDW_PARAMETERS",
-      "superNames": [
-        "x_cpmd_section_input_VDW"
-      ]
-    }, {
-      "description": "Between these opening and ending keywords, the partitioning of the system and the calculation procedure must be selected. Three implementatons are available for partitioning the system: (1) choosing a {\\it zlevel}, namely a z coordinate separating the first fragment form the second (this is appropriate for cases where there are only two fragments such as, for instance two graphene layers or adsorption of molecules on surfaces); in this case the keyword FRAGMENT ZLEVEL must be used. (2) give reference ion and a cut-off radius around which WFCs  are supposed to belong to the given atom or fragment; in this case the keyword FRAGMENT RADIUS must be used. (3) the system is subdivided into fragments automatically detected by using predefined covalent bond radii. in this case the keyword FRAGMENT BOND must be used. This is also the default in case no specification is done.  The syntax for the different options is:  VERSION  iswitchvdw (method 1 \\cite{psil1} or 2 \\cite{psil2})  FRAGMENT ZLEVEL  zlevel (in a.u.)  FRAGMENT RADIUS  multifrag  i radius(i)  ...  FRAGMENT BOND  tollength   DAMPING  a6  RESTART WANNIER  ENERGY MONOMER  enmonomer  TOLERANCE WANNIER  tolwann   TOLERANCE REFERENCE  tolref  CHANGE BONDS  nboadwf  i  j $\\pm$ 1   CELL  nxvdw nyvdw nzvdw  PRINT $[$INFO,FRAGMENT,C6,FORCES$]$  Note that the total number of WFCs in your system depends on the spin description you use (1 for LSD, 2 for LDA). The coefficient a6 is the smoothing parameter and the reference total energy intended as a sum of all the total energies of your fragments (e.g. the ETOT you get by a standard calculation not including vdW corrections). For a6 the suggested parameter is 20.0 \\cite{molphy}. Note that the two possible vdW options, EMPIRICAL CORRECTION  and WANNIER CORRECTION are mutually exclusive.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_VDW.WANNIER_CORRECTION",
-      "superNames": [
-        "x_cpmd_section_input_VDW"
-      ]
-    }, {
-      "description": "Empirical van der Waals correction or van der Waals interaction based on Wannier functions ",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input_VDW",
-      "superNames": [
-        "x_cpmd_section_input"
-      ]
-    }, {
-      "description": "Contains the CPMD input file contents.",
-      "kindStr": "type_section",
-      "name": "x_cpmd_section_input",
-      "superNames": [
-        "section_run"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/crystal.nomadmetainfo.json b/gulpparser/nomad_meta_info/crystal.nomadmetainfo.json
deleted file mode 100644
index be0fa6386c1e83239319c44c12503e7548e50248..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/crystal.nomadmetainfo.json
+++ /dev/null
@@ -1,5591 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the Crystal parser, all names are expected to start with x_crystal_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "Atoms in asymmetric unit.",
-      "dtypeStr": "i",
-      "name": "x_crystal_atoms_in_asymmetric_unit",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Atoms in unit cell.",
-      "dtypeStr": "i",
-      "name": "x_crystal_atoms_in_unit_cell",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "ENERGY RANGE (A.U.) -104.75831 -   0.62475 EFERMI  -0.39686",
-      "dtypeStr": "f",
-      "name": "x_crystal_bands_energy_fermi",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands"
-      ]
-    }, {
-      "description": "ENERGY RANGE (A.U.) -104.75831 -   0.62475 EFERMI  -0.39686",
-      "dtypeStr": "f",
-      "name": "x_crystal_bands_energy_max",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands"
-      ]
-    }, {
-      "description": "ENERGY RANGE (A.U.) -104.75831 -   0.62475 EFERMI  -0.39686",
-      "dtypeStr": "f",
-      "name": "x_crystal_bands_energy_min",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands"
-      ]
-    }, {
-      "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE  48;G SPACE  48",
-      "dtypeStr": "i",
-      "name": "x_crystal_bands_is1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands"
-      ]
-    }, {
-      "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE  48;G SPACE  48",
-      "dtypeStr": "i",
-      "name": "x_crystal_bands_is2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands"
-      ]
-    }, {
-      "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE  48;G SPACE  48",
-      "dtypeStr": "i",
-      "name": "x_crystal_bands_is3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands"
-      ]
-    }, {
-      "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE  48;G SPACE  48",
-      "dtypeStr": "i",
-      "name": "x_crystal_bands_k_pts_monk_net",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands"
-      ]
-    }, {
-      "description": "CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.590 0.000) STEP  0.0310",
-      "dtypeStr": "f",
-      "name": "x_crystal_bands_line_coordinates_cartesian_begin",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_bands_line"
-      ]
-    }, {
-      "description": "CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.590 0.000) STEP  0.0310",
-      "dtypeStr": "f",
-      "name": "x_crystal_bands_line_coordinates_cartesian_end",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_bands_line"
-      ]
-    }, {
-      "description": "LINE  1 ( 0.00 0.00 0.00: 0.50 0.00 0.50) IN TERMS OF PRIMITIVE LATTICE VECTORS",
-      "dtypeStr": "f",
-      "name": "x_crystal_bands_line_coordinates_primitive_begin",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_bands_line"
-      ]
-    }, {
-      "description": "LINE  1 ( 0.00 0.00 0.00: 0.50 0.00 0.50) IN TERMS OF PRIMITIVE LATTICE VECTORS",
-      "dtypeStr": "f",
-      "name": "x_crystal_bands_line_coordinates_primitive_end",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_bands_line"
-      ]
-    }, {
-      "description": "20 POINTS - SHRINKING_FACTOR 456",
-      "dtypeStr": "i",
-      "name": "x_crystal_bands_line_number_of_points",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands_line"
-      ]
-    }, {
-      "description": "LINE  1 ( 0.00 0.00 0.00: 0.50 0.00 0.50) IN TERMS OF PRIMITIVE LATTICE VECTORS",
-      "dtypeStr": "i",
-      "name": "x_crystal_bands_line_number",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands_line"
-      ]
-    }, {
-      "description": "fractional coordinates of the point: 1(  0/456  0/456  0/456)",
-      "dtypeStr": "f",
-      "name": "x_crystal_bands_line_point_coordinates",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_bands_line_point"
-      ]
-    }, {
-      "description": "Energy of each band",
-      "dtypeStr": "f",
-      "name": "x_crystal_bands_line_point_energies",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_bands_line_point"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "i",
-      "name": "x_crystal_bands_line_point_integer1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands_line_point"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "i",
-      "name": "x_crystal_bands_line_point_integer2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands_line_point"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "i",
-      "name": "x_crystal_bands_line_point_integer3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands_line_point"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "i",
-      "name": "x_crystal_bands_line_point_integer4",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands_line_point"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "i",
-      "name": "x_crystal_bands_line_point_integer5",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands_line_point"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "i",
-      "name": "x_crystal_bands_line_point_integer6",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands_line_point"
-      ]
-    }, {
-      "description": "number of the point: 1(  0/456  0/456  0/456)",
-      "dtypeStr": "i",
-      "name": "x_crystal_bands_line_point_number",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands_line_point"
-      ]
-    }, {
-      "description": "20 POINTS - SHRINKING_FACTOR 456",
-      "dtypeStr": "i",
-      "name": "x_crystal_bands_line_shrink",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands_line"
-      ]
-    }, {
-      "description": "CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.590 0.000) STEP  0.0310",
-      "dtypeStr": "f",
-      "name": "x_crystal_bands_line_step",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands_line"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_bands_line_value11",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands_line"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_bands_line_value12",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands_line"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_bands_line_value13",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands_line"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_bands_line_value21",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands_line"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_bands_line_value22",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands_line"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_bands_line_value23",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands_line"
-      ]
-    }, {
-      "description": "FROM BAND   1 TO BAND  18",
-      "dtypeStr": "i",
-      "name": "x_crystal_bands_max",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands"
-      ]
-    }, {
-      "description": "FROM BAND   1 TO BAND  18",
-      "dtypeStr": "i",
-      "name": "x_crystal_bands_min",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands"
-      ]
-    }, {
-      "description": "TOTAL OF  60 K-POINTS ALONG THE PATH",
-      "dtypeStr": "i",
-      "name": "x_crystal_bands_number_of_points",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands"
-      ]
-    }, {
-      "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE  48;G SPACE  48",
-      "dtypeStr": "i",
-      "name": "x_crystal_bands_symmops_g",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands"
-      ]
-    }, {
-      "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE  48;G SPACE  48",
-      "dtypeStr": "i",
-      "name": "x_crystal_bands_symmops_k",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands"
-      ]
-    }, {
-      "description": "BAND        TELAPSE        0.11 TCPU        0.11",
-      "dtypeStr": "f",
-      "name": "x_crystal_bands_tcpu",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands"
-      ]
-    }, {
-      "description": "BAND        TELAPSE        0.11 TCPU        0.11",
-      "dtypeStr": "f",
-      "name": "x_crystal_bands_telapse",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands"
-      ]
-    }, {
-      "description": "Title string for the file",
-      "dtypeStr": "C",
-      "name": "x_crystal_bands_title",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands"
-      ]
-    }, {
-      "description": "Atom element coordinates.",
-      "dtypeStr": "f",
-      "name": "x_crystal_basis_set_atom_coordinates",
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_crystal_section_basis_set_atom"
-      ]
-    }, {
-      "description": "Atom element label.",
-      "dtypeStr": "C",
-      "name": "x_crystal_basis_set_atom_element",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_basis_set_atom"
-      ]
-    }, {
-      "description": "Atom id.",
-      "dtypeStr": "i",
-      "name": "x_crystal_basis_set_atom_label",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_basis_set_atom"
-      ]
-    }, {
-      "description": "Orbital number: last orbital.",
-      "dtypeStr": "i",
-      "name": "x_crystal_basis_set_atom_shell_omax",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_basis_set_atom_shell"
-      ]
-    }, {
-      "description": "Orbital number: first orbital.",
-      "dtypeStr": "i",
-      "name": "x_crystal_basis_set_atom_shell_omin",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_basis_set_atom_shell"
-      ]
-    }, {
-      "description": "Gaussian primitive: coefficient for d, f or g orbitals.",
-      "dtypeStr": "f",
-      "name": "x_crystal_basis_set_atom_shell_primitive_coeff_dfg",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_basis_set_atom_shell_primitive"
-      ]
-    }, {
-      "description": "Gaussian primitive: coefficient for p orbitals.",
-      "dtypeStr": "f",
-      "name": "x_crystal_basis_set_atom_shell_primitive_coeff_p",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_basis_set_atom_shell_primitive"
-      ]
-    }, {
-      "description": "Gaussian primitive: coefficient for s orbitals.",
-      "dtypeStr": "f",
-      "name": "x_crystal_basis_set_atom_shell_primitive_coeff_s",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_basis_set_atom_shell_primitive"
-      ]
-    }, {
-      "description": "Gaussian primitive: exponent.",
-      "dtypeStr": "f",
-      "name": "x_crystal_basis_set_atom_shell_primitive_exp",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_basis_set_atom_shell_primitive"
-      ]
-    }, {
-      "description": "Shell type: S / P / SP / D / F / G.",
-      "dtypeStr": "C",
-      "name": "x_crystal_basis_set_atom_shell_type",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_basis_set_atom_shell"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_basis_set_atom_value1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_basis_set_atom"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_basis_set_atom_value2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_basis_set_atom"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_basis_set_atom_value3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_basis_set_atom"
-      ]
-    }, {
-      "description": "Conversion factor Bohr as Angstroms, used by Crystal.",
-      "dtypeStr": "f",
-      "name": "x_crystal_bohr_angstrom",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Atom coordinates.",
-      "dtypeStr": "f",
-      "name": "x_crystal_cell_atom_coordinates",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_cell_atom"
-      ]
-    }, {
-      "description": "Atom in crystallographic cell",
-      "dtypeStr": "C",
-      "name": "x_crystal_cell_atom_element",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell_atom"
-      ]
-    }, {
-      "description": "Atom belongs to the asymmetric unit.",
-      "dtypeStr": "b",
-      "name": "x_crystal_cell_atom_in_asymmetric",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell_atom"
-      ]
-    }, {
-      "description": "Atom in crystallographic cell",
-      "dtypeStr": "i",
-      "name": "x_crystal_cell_atom_label",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell_atom"
-      ]
-    }, {
-      "description": "Atom in crystallographic cell",
-      "dtypeStr": "C",
-      "name": "x_crystal_cell_atom_tag",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell_atom"
-      ]
-    }, {
-      "description": "Atom in crystallographic cell: temporary value",
-      "dtypeStr": "f",
-      "name": "x_crystal_cell_atom_value1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell_atom"
-      ]
-    }, {
-      "description": "Atom in crystallographic cell: temporary value",
-      "dtypeStr": "f",
-      "name": "x_crystal_cell_atom_value2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell_atom"
-      ]
-    }, {
-      "description": "Atom in crystallographic cell: temporary value",
-      "dtypeStr": "f",
-      "name": "x_crystal_cell_atom_value3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell_atom"
-      ]
-    }, {
-      "description": "Atom in crystallographic cell",
-      "dtypeStr": "i",
-      "name": "x_crystal_cell_atom_z",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell_atom"
-      ]
-    }, {
-      "description": "Number of symmetry operators",
-      "dtypeStr": "i",
-      "name": "x_crystal_cell_number_of_symmops",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell"
-      ]
-    }, {
-      "description": "Crystallographic cell: vector lengths and angles.",
-      "dtypeStr": "f",
-      "name": "x_crystal_cell_parameters",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_cell"
-      ]
-    }, {
-      "description": "Symmop id.",
-      "dtypeStr": "i",
-      "name": "x_crystal_cell_symmop_id",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell_symmop"
-      ]
-    }, {
-      "description": "Id of inversion symmop",
-      "dtypeStr": "i",
-      "name": "x_crystal_cell_symmop_inv",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell_symmop"
-      ]
-    }, {
-      "description": "Rotation matrix related to the symmop.",
-      "dtypeStr": "f",
-      "name": "x_crystal_cell_symmop_rotation",
-      "shape": [
-        "n",
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_cell_symmop"
-      ]
-    }, {
-      "description": "Translation related to the symmop.",
-      "dtypeStr": "f",
-      "name": "x_crystal_cell_symmop_translation",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_cell_symmop"
-      ]
-    }, {
-      "description": "Symmop: temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_cell_symmop_value10",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell_symmop"
-      ]
-    }, {
-      "description": "Symmop: temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_cell_symmop_value11",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell_symmop"
-      ]
-    }, {
-      "description": "Symmop: temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_cell_symmop_value12",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell_symmop"
-      ]
-    }, {
-      "description": "Symmop: temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_cell_symmop_value1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell_symmop"
-      ]
-    }, {
-      "description": "Symmop: temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_cell_symmop_value2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell_symmop"
-      ]
-    }, {
-      "description": "Symmop: temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_cell_symmop_value3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell_symmop"
-      ]
-    }, {
-      "description": "Symmop: temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_cell_symmop_value4",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell_symmop"
-      ]
-    }, {
-      "description": "Symmop: temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_cell_symmop_value5",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell_symmop"
-      ]
-    }, {
-      "description": "Symmop: temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_cell_symmop_value6",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell_symmop"
-      ]
-    }, {
-      "description": "Symmop: temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_cell_symmop_value7",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell_symmop"
-      ]
-    }, {
-      "description": "Symmop: temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_cell_symmop_value8",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell_symmop"
-      ]
-    }, {
-      "description": "Symmop: temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_cell_symmop_value9",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell_symmop"
-      ]
-    }, {
-      "description": "Crystallographic cell transformation matrix from primitive cell.",
-      "dtypeStr": "f",
-      "name": "x_crystal_cell_transformation_matrix",
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "x_crystal_section_cell"
-      ]
-    }, {
-      "description": "Crystallographic cell volume.",
-      "dtypeStr": "f",
-      "name": "x_crystal_cell_volume",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell"
-      ]
-    }, {
-      "description": "Centring code denumerator.",
-      "dtypeStr": "i",
-      "name": "x_crystal_centring_code_d",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Centring code nominator.",
-      "dtypeStr": "i",
-      "name": "x_crystal_centring_code_n",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Reference for crystal classes.",
-      "dtypeStr": "C",
-      "name": "x_crystal_class_ref",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Crystal class.",
-      "dtypeStr": "C",
-      "name": "x_crystal_class",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Angles between conventional lattice vectors.",
-      "dtypeStr": "f",
-      "name": "x_crystal_conventional_cell_angles",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_conventional_cell"
-      ]
-    }, {
-      "description": "Atom coordinates.",
-      "dtypeStr": "f",
-      "name": "x_crystal_conventional_cell_atom_coordinates",
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_crystal_section_conventional_cell_atom"
-      ]
-    }, {
-      "description": "Atom label",
-      "dtypeStr": "i",
-      "name": "x_crystal_conventional_cell_atom_label",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_conventional_cell_atom"
-      ]
-    }, {
-      "description": "Proton number.",
-      "dtypeStr": "i",
-      "name": "x_crystal_conventional_cell_atom_z",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_conventional_cell_atom"
-      ]
-    }, {
-      "description": "Lengths of conventional lattice vectors.",
-      "dtypeStr": "f",
-      "name": "x_crystal_conventional_cell_lengths",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_conventional_cell"
-      ]
-    }, {
-      "description": "Number of non-equivalent atoms in the conventional cell.",
-      "dtypeStr": "i",
-      "name": "x_crystal_conventional_cell_number_of_atoms",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_conventional_cell"
-      ]
-    }, {
-      "description": "Units used for length and angle.",
-      "dtypeStr": "C",
-      "name": "x_crystal_conventional_cell_units",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_conventional_cell"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_conventional_cell_value1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_conventional_cell"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_conventional_cell_value2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_conventional_cell"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_conventional_cell_value3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_conventional_cell"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_conventional_cell_value4",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_conventional_cell"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_conventional_cell_value5",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_conventional_cell"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_conventional_cell_value6",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_conventional_cell"
-      ]
-    }, {
-      "description": "Crystal density in g/cm3.",
-      "dtypeStr": "f",
-      "name": "x_crystal_density",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Dielectric tensor for frequency calculations.",
-      "dtypeStr": "f",
-      "name": "x_crystal_dielectric_tensor",
-      "shape": [
-        "n",
-        "n"
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "System dimensionality.",
-      "dtypeStr": "i",
-      "name": "x_crystal_dimensionality",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "runcry14 termination stats (e.g. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END         TELAPSE      166.54 TCPU      166.18)",
-      "dtypeStr": "f",
-      "name": "x_crystal_endinformation_tcpu",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_endinformation"
-      ]
-    }, {
-      "description": "runcry14 termination stats (e.g. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END         TELAPSE      166.54 TCPU      166.18)",
-      "dtypeStr": "f",
-      "name": "x_crystal_endinformation_telapse",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_endinformation"
-      ]
-    }, {
-      "description": "Crystal family.",
-      "dtypeStr": "C",
-      "name": "x_crystal_family",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Atomic forces on a single atom",
-      "dtypeStr": "f",
-      "name": "x_crystal_forces_atom_force",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_forces_atom"
-      ]
-    }, {
-      "description": "Atom label (number), e.g. in 1  11            -2.045495870088E-15 -2.044980874056E-15 -2.242718650102E-15",
-      "dtypeStr": "i",
-      "name": "x_crystal_forces_atom_label",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces_atom"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_forces_atom_value1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces_atom"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_forces_atom_value2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces_atom"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_forces_atom_value3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces_atom"
-      ]
-    }, {
-      "description": "Atom proton number, e.g. in 1  11            -2.045495870088E-15 -2.044980874056E-15 -2.242718650102E-15",
-      "dtypeStr": "i",
-      "name": "x_crystal_forces_atom_z",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces_atom"
-      ]
-    }, {
-      "description": "Atom dynamic charge (e.g. in ATOM   1 NA DYNAMIC CHARGE     0.986361)",
-      "dtypeStr": "f",
-      "name": "x_crystal_forces_born_atom_charge",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces_born_atom"
-      ]
-    }, {
-      "description": "Atom element symbol (e.g. in ATOM   1 NA DYNAMIC CHARGE     0.986361)",
-      "dtypeStr": "C",
-      "name": "x_crystal_forces_born_atom_element",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces_born_atom"
-      ]
-    }, {
-      "description": "Atom label number (e.g. in ATOM   1 NA DYNAMIC CHARGE     0.986361)",
-      "dtypeStr": "i",
-      "name": "x_crystal_forces_born_atom_label",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces_born_atom"
-      ]
-    }, {
-      "description": "ATOMIC BORN CHARGE TENSOR",
-      "dtypeStr": "f",
-      "name": "x_crystal_forces_born_atom_tensor",
-      "shape": [
-        "n",
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_forces_born_atom"
-      ]
-    }, {
-      "description": "  ATOM      MAX ABS(DGRAD)       TOTAL ENERGY (AU)  N.CYC      DE       SYM.    CENTRAL POINT             -6.214954000417E+02    22     0.0000E+00    48",
-      "dtypeStr": "i",
-      "name": "x_crystal_forces_central_point_cycles",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces"
-      ]
-    }, {
-      "description": "  ATOM      MAX ABS(DGRAD)       TOTAL ENERGY (AU)  N.CYC      DE       SYM.    CENTRAL POINT             -6.214954000417E+02    22     0.0000E+00    48",
-      "dtypeStr": "f",
-      "name": "x_crystal_forces_central_point_de",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces"
-      ]
-    }, {
-      "description": "Force matrix: central point energy",
-      "dtypeStr": "f",
-      "name": "x_crystal_forces_central_point_energy",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces"
-      ]
-    }, {
-      "description": "  ATOM      MAX ABS(DGRAD)       TOTAL ENERGY (AU)  N.CYC      DE       SYM.    CENTRAL POINT             -6.214954000417E+02    22     0.0000E+00    48",
-      "dtypeStr": "i",
-      "name": "x_crystal_forces_central_point_sym",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces"
-      ]
-    }, {
-      "description": "number of cycles (N.CYC) in atom list of forces section (e.g. in ATOM      MAX ABS(DGRAD)       TOTAL ENERGY (AU)  N.CYC      DE       SYM. X   9.7672E-05      -6.214953997616E+02     4     2.8014E-07     8)",
-      "dtypeStr": "i",
-      "name": "x_crystal_forces_matrix_atom_cycles",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces_matrix_atom"
-      ]
-    }, {
-      "description": "delta energy (DE) in atom list of forces section (e.g. in ATOM      MAX ABS(DGRAD)       TOTAL ENERGY (AU)  N.CYC      DE       SYM. X   9.7672E-05      -6.214953997616E+02     4     2.8014E-07     8)",
-      "dtypeStr": "f",
-      "name": "x_crystal_forces_matrix_atom_de",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces_matrix_atom"
-      ]
-    }, {
-      "description": "Direction in atom list of forces section (e.g. in ATOM      MAX ABS(DGRAD)       TOTAL ENERGY (AU)  N.CYC      DE       SYM. 2 CL DX   9.7672E-05      -6.214953997616E+02     4     2.8014E-07     8)",
-      "dtypeStr": "C",
-      "name": "x_crystal_forces_matrix_atom_dir",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces_matrix_atom"
-      ]
-    }, {
-      "description": "Element symbol in atom list of forces section (e.g. in ATOM      MAX ABS(DGRAD)       TOTAL ENERGY (AU)  N.CYC      DE       SYM. 2 CL DX   9.7672E-05      -6.214953997616E+02     4     2.8014E-07     8)",
-      "dtypeStr": "C",
-      "name": "x_crystal_forces_matrix_atom_element",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces_matrix_atom"
-      ]
-    }, {
-      "description": "TOTAL ENERGY (AU) in atom list of forces section (e.g. in ATOM      MAX ABS(DGRAD)       TOTAL ENERGY (AU)  N.CYC      DE       SYM. X   9.7672E-05      -6.214953997616E+02     4     2.8014E-07     8)",
-      "dtypeStr": "f",
-      "name": "x_crystal_forces_matrix_atom_energy",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces_matrix_atom"
-      ]
-    }, {
-      "description": "Direction in atom list of forces section (e.g. in ATOM      MAX ABS(DGRAD)       TOTAL ENERGY (AU)  N.CYC      DE       SYM. 2 CL DY                   GENERATED FROM A PREVIOUS LINE)",
-      "dtypeStr": "C",
-      "name": "x_crystal_forces_matrix_atom_gen_dir",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces_matrix_atom_gen"
-      ]
-    }, {
-      "description": "Element symbol in atom list of forces section (e.g. in ATOM      MAX ABS(DGRAD)       TOTAL ENERGY (AU)  N.CYC      DE       SYM. 2 CL DY                   GENERATED FROM A PREVIOUS LINE)",
-      "dtypeStr": "C",
-      "name": "x_crystal_forces_matrix_atom_gen_element",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces_matrix_atom_gen"
-      ]
-    }, {
-      "description": "Atom label in atom list of forces section (e.g. in ATOM      MAX ABS(DGRAD)       TOTAL ENERGY (AU)  N.CYC      DE       SYM. 2 CL DY                   GENERATED FROM A PREVIOUS LINE)",
-      "dtypeStr": "i",
-      "name": "x_crystal_forces_matrix_atom_gen_label",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces_matrix_atom_gen"
-      ]
-    }, {
-      "description": "MAX ABS(DGRAD) in atom list of forces section (e.g. in ATOM      MAX ABS(DGRAD)       TOTAL ENERGY (AU)  N.CYC      DE       SYM. X   9.7672E-05      -6.214953997616E+02     4     2.8014E-07     8)",
-      "dtypeStr": "f",
-      "name": "x_crystal_forces_matrix_atom_grad",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces_matrix_atom"
-      ]
-    }, {
-      "description": "Atom label in atom list of forces section (e.g. in ATOM      MAX ABS(DGRAD)       TOTAL ENERGY (AU)  N.CYC      DE       SYM. 2 CL DX   9.7672E-05      -6.214953997616E+02     4     2.8014E-07     8)",
-      "dtypeStr": "i",
-      "name": "x_crystal_forces_matrix_atom_label",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces_matrix_atom"
-      ]
-    }, {
-      "description": "number of symmetries (SYM) in atom list of forces section (e.g. in ATOM      MAX ABS(DGRAD)       TOTAL ENERGY (AU)  N.CYC      DE       SYM. X   9.7672E-05      -6.214953997616E+02     4     2.8014E-07     8)",
-      "dtypeStr": "i",
-      "name": "x_crystal_forces_matrix_atom_sym",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces_matrix_atom"
-      ]
-    }, {
-      "description": "Atomic forces: resultant of all",
-      "dtypeStr": "f",
-      "name": "x_crystal_forces_resultant",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_forces"
-      ]
-    }, {
-      "description": "Symmetry allowed directions.",
-      "dtypeStr": "i",
-      "name": "x_crystal_forces_symmetry_allowed_directions",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_forces_value1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_forces_value2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_forces_value3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces"
-      ]
-    }, {
-      "description": "Atom label.",
-      "dtypeStr": "C",
-      "name": "x_crystal_frequency_atom_element",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency_atom"
-      ]
-    }, {
-      "description": "Atom label.",
-      "dtypeStr": "i",
-      "name": "x_crystal_frequency_atom_label",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency_atom"
-      ]
-    }, {
-      "description": "Mass in AMU.",
-      "dtypeStr": "f",
-      "name": "x_crystal_frequency_atom_mass",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency_atom"
-      ]
-    }, {
-      "description": "IRREDUCIBLE ATOM",
-      "dtypeStr": "i",
-      "name": "x_crystal_frequency_gradients_atom_label",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency_gradients_atom"
-      ]
-    }, {
-      "description": "NUMBER OF SYMMETRY OPERATORS THAT DOESN'T MOVE THE IRREDUCIBLE ATOM",
-      "dtypeStr": "i",
-      "name": "x_crystal_frequency_gradients_atom_number_of_symmops",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency_gradients_atom"
-      ]
-    }, {
-      "description": "MAXIMUM ORDER AMONG THE OPERATORS OF THE IRREDUCIBLE ATOM",
-      "dtypeStr": "i",
-      "name": "x_crystal_frequency_gradients_atom_order",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency_gradients_atom"
-      ]
-    }, {
-      "description": "Length (angstrom) of single displacement in gradient calculations.",
-      "dtypeStr": "f",
-      "name": "x_crystal_frequency_gradients_dx",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency_gradients"
-      ]
-    }, {
-      "description": "Number of symmops used in equilibrium geometry.",
-      "dtypeStr": "i",
-      "name": "x_crystal_frequency_gradients_equilibrium_symmops",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency_gradients"
-      ]
-    }, {
-      "description": "Number of irreducible atoms.",
-      "dtypeStr": "i",
-      "name": "x_crystal_frequency_gradients_number_of_atoms",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency_gradients"
-      ]
-    }, {
-      "description": "Number of scf+gradient calculations needed.",
-      "dtypeStr": "i",
-      "name": "x_crystal_frequency_gradients_number_of_ops",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency_gradients"
-      ]
-    }, {
-      "description": "Particular gradient: displacement component",
-      "dtypeStr": "C",
-      "name": "x_crystal_frequency_gradients_op_displacement",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency_gradients_op"
-      ]
-    }, {
-      "description": "Particular gradient: element symbol",
-      "dtypeStr": "C",
-      "name": "x_crystal_frequency_gradients_op_element",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency_gradients_op"
-      ]
-    }, {
-      "description": "GENERATED FROM LINE ? WITH OP ?",
-      "dtypeStr": "i",
-      "name": "x_crystal_frequency_gradients_op_generated_by_symmop",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency_gradients_op"
-      ]
-    }, {
-      "description": "GENERATED FROM LINE ? WITH OP ?",
-      "dtypeStr": "C",
-      "name": "x_crystal_frequency_gradients_op_generated_from_line",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency_gradients_op"
-      ]
-    }, {
-      "description": "Particular gradient: atom label",
-      "dtypeStr": "i",
-      "name": "x_crystal_frequency_gradients_op_label",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency_gradients_op"
-      ]
-    }, {
-      "description": "Particular gradient: number",
-      "dtypeStr": "i",
-      "name": "x_crystal_frequency_gradients_op_num",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency_gradients_op"
-      ]
-    }, {
-      "description": "Number of symmops",
-      "dtypeStr": "i",
-      "name": "x_crystal_frequency_gradients_op_symmops",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency_gradients_op"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "C",
-      "name": "x_crystal_frequency_gradients_op_text",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency_gradients_op"
-      ]
-    }, {
-      "description": "GENERATED BY TRANSLATIONAL INVARIANCE",
-      "dtypeStr": "b",
-      "name": "x_crystal_frequency_gradients_op_translational_invariance",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency_gradients_op"
-      ]
-    }, {
-      "description": "Geometry is consistent with the group.",
-      "dtypeStr": "b",
-      "name": "x_crystal_geometry_consistent",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Date of the Crystal version.",
-      "dtypeStr": "C",
-      "name": "x_crystal_header_date",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_header"
-      ]
-    }, {
-      "description": "Distribution describer.",
-      "dtypeStr": "C",
-      "name": "x_crystal_header_distribution",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_header"
-      ]
-    }, {
-      "description": "Minor version number of Crystal.",
-      "dtypeStr": "C",
-      "name": "x_crystal_header_minor",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_header"
-      ]
-    }, {
-      "description": "URL given in the header.",
-      "dtypeStr": "C",
-      "name": "x_crystal_header_url",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_header"
-      ]
-    }, {
-      "description": "Convergence seettings, on power of 10 (e.g. CONVERGENCE ON DELTAP        10**-16)",
-      "dtypeStr": "f",
-      "name": "x_crystal_info_convergence_on_deltap",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "Convergence seettings, on power of 10 (e.g. CONVERGENCE ON ENERGY        10**-10)",
-      "dtypeStr": "f",
-      "name": "x_crystal_info_convergence_on_energy",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "COULOMB BIPOLAR BUFFER SET TO x Mb",
-      "dtypeStr": "f",
-      "name": "x_crystal_info_coulomb_bipolar_buffer",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "DISK SPACE FOR EIGENVECTORS (FTN 10)      351575 REALS",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_eigenvectors_disk_space_ftn",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "DISK SPACE FOR EIGENVECTORS (FTN 10)      351575 REALS",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_eigenvectors_disk_space_reals",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "EXCHANGE BIPOLAR BUFFER SET TO x Mb",
-      "dtypeStr": "f",
-      "name": "x_crystal_info_exchange_bipolar_buffer",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "FOCK/KS MATRIX MIXING SET TO x %",
-      "dtypeStr": "f",
-      "name": "x_crystal_info_fock_ks_matrix_mixing",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT       TELAPSE        0.01 TCPU        0.01",
-      "dtypeStr": "f",
-      "name": "x_crystal_info_input_tcpu",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT       TELAPSE        0.01 TCPU        0.01",
-      "dtypeStr": "f",
-      "name": "x_crystal_info_input_telapse",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "MATRIX SIZE: P(G)   31533, F(G)    5204, P(G) IRR    1802, F(G) IRR     964",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_irr_f",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "MATRIX SIZE: P(G)   31533, F(G)    5204, P(G) IRR    1802, F(G) IRR     964",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_irr_p",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE  48;G SPACE  48. (mentioned after the basis set)",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_is1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE  48;G SPACE  48. (mentioned after the basis set)",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_is2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE  48;G SPACE  48. (mentioned after the basis set)",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_is3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "Header of unspecified info line.",
-      "dtypeStr": "C",
-      "name": "x_crystal_info_item_key",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info_item"
-      ]
-    }, {
-      "description": "Contents of unspecified info line.",
-      "dtypeStr": "C",
-      "name": "x_crystal_info_item_value",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info_item"
-      ]
-    }, {
-      "description": "NUMBER OF K POINTS(GILAT NET)    145",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_k_points_gilat",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "NUMBER OF K POINTS IN THE IBZ    145",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_k_points_ibz",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE  48;G SPACE  48. (mentioned after the basis set)",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_k_pts_monk_net",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "MATRIX SIZE: P(G)   31533, F(G)    5204, P(G) IRR    1802, F(G) IRR     964",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_matrix_size_f",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "MATRIX SIZE: P(G)   31533, F(G)    5204, P(G) IRR    1802, F(G) IRR     964",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_matrix_size_p",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 247",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_max_g_vector_index",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "MAX NUMBER OF SCF CYCLES",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_max_scf_cycles",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "N. OF ATOMS PER CELL",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_number_of_atoms",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "CORE ELECTRONS PER CELL",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_number_of_core_electrons",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "N. OF ELECTRONS PER CELL",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_number_of_electrons",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "NUMBER OF AO (Atomic orbitals)",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_number_of_orbitals",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "NUMBER OF SHELLS",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_number_of_shells",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "N. OF SYMMETRY OPERATORS",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_number_of_symmops",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "POLE ORDER IN MONO ZONE",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_pole_order",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "SHRINKING FACTOR(GILAT NET)   16",
-      "dtypeStr": "f",
-      "name": "x_crystal_info_shrink_gilat",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_shrink_value1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_shrink_value2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_shrink_value3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "SHRINK. FACT.(MONKH.)   16 16 16",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_shrink",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED",
-      "dtypeStr": "b",
-      "name": "x_crystal_info_symmetry_adaption",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE  48;G SPACE  48. (mentioned after the basis set)",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_symmops_g",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE  48;G SPACE  48. (mentioned after the basis set)",
-      "dtypeStr": "i",
-      "name": "x_crystal_info_symmops_k",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "COULOMB OVERLAP TOL         (T1) 10**   -6. (Tolerance T1, power of 10)",
-      "dtypeStr": "f",
-      "name": "x_crystal_info_tol_coulomb_overlap",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "COULOMB PENETRATION TOL     (T2) 10**   -6. (Tolerance T2, power of 10)",
-      "dtypeStr": "f",
-      "name": "x_crystal_info_tol_coulomb_penetration",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "EXCHANGE OVERLAP TOL        (T3) 10**   -6. (Tolerance T3, power of 10)",
-      "dtypeStr": "f",
-      "name": "x_crystal_info_tol_exchange_overlap",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "EXCHANGE PSEUDO OVP (F(G))  (T4) 10**   -6. (Tolerance T4, power of 10)",
-      "dtypeStr": "f",
-      "name": "x_crystal_info_tol_pseudo_overlap_f",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "EXCHANGE PSEUDO OVP (P(G))  (T5) 10**  -12. (Tolerance T5, power of 10)",
-      "dtypeStr": "f",
-      "name": "x_crystal_info_tol_pseudo_overlap_p",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "The type of the calculation that was performed.",
-      "dtypeStr": "C",
-      "name": "x_crystal_info_type_of_calculation",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "WEIGHT OF F(I) IN F(I+1)      30%",
-      "dtypeStr": "f",
-      "name": "x_crystal_info_weight_previous",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "scf cycles, initial step (e.g. TOTAL ATOMIC CHARGES:. 10.0000000  10.0000000)",
-      "dtypeStr": "f",
-      "name": "x_crystal_initial_atomic_charges",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "scf cycles, initial step (e.g. CHARGE NORMALIZATION FACTOR   1.00000000)",
-      "dtypeStr": "f",
-      "name": "x_crystal_initial_charge_normalization",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "scf cycles, initial step (e.g. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE        0.62 TCPU        0.62)",
-      "dtypeStr": "f",
-      "name": "x_crystal_initial_monmo3_tcpu",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "subsequent scf cycles, initial step (e.g. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE        0.62 TCPU        0.62)",
-      "dtypeStr": "f",
-      "name": "x_crystal_initial_monmo3_telapse",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "scf cycles, initial step (e.g. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE        0.07 TCPU        0.07)",
-      "dtypeStr": "f",
-      "name": "x_crystal_initial_moqgad_tcpu",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "scf cycles, initial step (e.g. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE        0.07 TCPU        0.07)",
-      "dtypeStr": "f",
-      "name": "x_crystal_initial_moqgad_telapse",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "scf cycles, initial step (e.g. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2     TELAPSE        0.61 TCPU        0.61)",
-      "dtypeStr": "f",
-      "name": "x_crystal_initial_shellx2_tcpu",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "scf cycles, initial step (e.g. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2     TELAPSE        0.61 TCPU        0.61)",
-      "dtypeStr": "f",
-      "name": "x_crystal_initial_shellx2_telapse",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Atom coordinates.",
-      "dtypeStr": "f",
-      "name": "x_crystal_input_atom_position",
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_crystal_section_input_atom"
-      ]
-    }, {
-      "description": "Atom proton number.",
-      "dtypeStr": "i",
-      "name": "x_crystal_input_atom_z",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input_atom"
-      ]
-    }, {
-      "description": "Atom number of shells.",
-      "dtypeStr": "i",
-      "name": "x_crystal_input_basis_number_of_shells",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input_basis"
-      ]
-    }, {
-      "description": "Atom shell total charge.",
-      "dtypeStr": "f",
-      "name": "x_crystal_input_basis_shell_charge",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input_basis_shell"
-      ]
-    }, {
-      "description": "Atom shell l-value.",
-      "dtypeStr": "i",
-      "name": "x_crystal_input_basis_shell_l",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input_basis_shell"
-      ]
-    }, {
-      "description": "Atom shell number of primitives.",
-      "dtypeStr": "i",
-      "name": "x_crystal_input_basis_shell_number_of_primitives",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input_basis_shell"
-      ]
-    }, {
-      "description": "Gaussian primitive: coefficient for p (in sp shell).",
-      "dtypeStr": "f",
-      "name": "x_crystal_input_basis_shell_primitive_coefficient_p",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input_basis_shell_primitive"
-      ]
-    }, {
-      "description": "Gaussian primitive: coefficient for s (in sp shell).",
-      "dtypeStr": "f",
-      "name": "x_crystal_input_basis_shell_primitive_coefficient_s",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input_basis_shell_primitive"
-      ]
-    }, {
-      "description": "Gaussian primitive: coefficient.",
-      "dtypeStr": "f",
-      "name": "x_crystal_input_basis_shell_primitive_coefficient",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input_basis_shell_primitive"
-      ]
-    }, {
-      "description": "Gaussian primitive: exponent.",
-      "dtypeStr": "f",
-      "name": "x_crystal_input_basis_shell_primitive_exp",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input_basis_shell_primitive"
-      ]
-    }, {
-      "description": "Atom shell scale factor.",
-      "dtypeStr": "f",
-      "name": "x_crystal_input_basis_shell_scale",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input_basis_shell"
-      ]
-    }, {
-      "description": "Atom shell type.",
-      "dtypeStr": "i",
-      "name": "x_crystal_input_basis_shell_type",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input_basis_shell"
-      ]
-    }, {
-      "description": "Atom proton number.",
-      "dtypeStr": "i",
-      "name": "x_crystal_input_basis_z",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input_basis"
-      ]
-    }, {
-      "description": "Freqcalc dielectric tensor.",
-      "dtypeStr": "f",
-      "name": "x_crystal_input_dielectric_tensor",
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Geometry key: CRYSTAL / SLAB / POLYMER / HELIX / MOLECULE / EXTERNAL / DLVINPUT.",
-      "dtypeStr": "C",
-      "name": "x_crystal_input_geometry",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Lattice parameters given in: 0: hexagonal, 1:rhombohedral.",
-      "dtypeStr": "i",
-      "name": "x_crystal_input_ifhr",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Spacegroup input format: 0:sequential number, 1:Hermann-Manguin.",
-      "dtypeStr": "i",
-      "name": "x_crystal_input_iflag",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Setting of origin: 0: spacegroup, 1: standard, 2: specified in input.",
-      "dtypeStr": "i",
-      "name": "x_crystal_input_ifso",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Freqcalc intens.",
-      "dtypeStr": "b",
-      "name": "x_crystal_input_intens",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Temporary storage for parsing a keyword.",
-      "dtypeStr": "C",
-      "name": "x_crystal_input_keyword",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Lattice parameters.",
-      "dtypeStr": "f",
-      "name": "x_crystal_input_lattice_parameters",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Number of non-equivalent atoms.",
-      "dtypeStr": "i",
-      "name": "x_crystal_input_number_of_atoms",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Point group for molecules.",
-      "dtypeStr": "i",
-      "name": "x_crystal_input_pointgroup",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Flag for Mulliken population analysis.",
-      "dtypeStr": "b",
-      "name": "x_crystal_input_ppan",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Rod group for polymers.",
-      "dtypeStr": "i",
-      "name": "x_crystal_input_rodgroup",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "A non-standard shift of origin in fractional coordinates.",
-      "dtypeStr": "f",
-      "name": "x_crystal_input_shift_of_origin",
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Shrink factors.",
-      "dtypeStr": "i",
-      "name": "x_crystal_input_shrink",
-      "shape": [
-        2
-      ],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Slab group for slabs.",
-      "dtypeStr": "i",
-      "name": "x_crystal_input_slabgroup",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Spacegroup given in Hermann-Manguin notation.",
-      "dtypeStr": "C",
-      "name": "x_crystal_input_spacegroup_hm",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Spacegroup for crystals.",
-      "dtypeStr": "i",
-      "name": "x_crystal_input_spacegroup",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Input file title.",
-      "dtypeStr": "C",
-      "name": "x_crystal_input_title",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Temporary storage for parsing a line of numbers.",
-      "dtypeStr": "f",
-      "name": "x_crystal_input_value1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Temporary storage for parsing a line of numbers.",
-      "dtypeStr": "f",
-      "name": "x_crystal_input_value2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Temporary storage for parsing a line of numbers.",
-      "dtypeStr": "f",
-      "name": "x_crystal_input_value3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Temporary storage for parsing a line of numbers.",
-      "dtypeStr": "f",
-      "name": "x_crystal_input_value4",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Temporary storage for parsing a line of numbers.",
-      "dtypeStr": "f",
-      "name": "x_crystal_input_value5",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "EIGENVALUES (EIGV)",
-      "dtypeStr": "f",
-      "name": "x_crystal_irlo_mode_eigv",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo_mode"
-      ]
-    }, {
-      "description": "FREQUENCIES (CM**-1)",
-      "dtypeStr": "f",
-      "name": "x_crystal_irlo_mode_frequency_cmp",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo_mode"
-      ]
-    }, {
-      "description": "FREQUENCIES (THZ)",
-      "dtypeStr": "f",
-      "name": "x_crystal_irlo_mode_frequency_thz",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo_mode"
-      ]
-    }, {
-      "description": "IR INTENS",
-      "dtypeStr": "f",
-      "name": "x_crystal_irlo_mode_intens",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo_mode"
-      ]
-    }, {
-      "description": "IRREP",
-      "dtypeStr": "C",
-      "name": "x_crystal_irlo_mode_irrep",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo_mode"
-      ]
-    }, {
-      "description": "MODES",
-      "dtypeStr": "i",
-      "name": "x_crystal_irlo_mode_max",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo_mode"
-      ]
-    }, {
-      "description": "MODES",
-      "dtypeStr": "i",
-      "name": "x_crystal_irlo_mode_min",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo_mode"
-      ]
-    }, {
-      "description": "SHIFTS (CM**-1)",
-      "dtypeStr": "f",
-      "name": "x_crystal_irlo_mode_shift_cmp",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo_mode"
-      ]
-    }, {
-      "description": "SHIFTS (THZ)",
-      "dtypeStr": "f",
-      "name": "x_crystal_irlo_mode_shift_thz",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo_mode"
-      ]
-    }, {
-      "description": "Labels used for Cartesian axes.",
-      "dtypeStr": "C",
-      "name": "x_crystal_irlo_modes_atom_axislabels",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo_modes_atom"
-      ]
-    }, {
-      "description": "Atom element symbol",
-      "dtypeStr": "C",
-      "name": "x_crystal_irlo_modes_atom_element",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo_modes_atom"
-      ]
-    }, {
-      "description": "Atom label",
-      "dtypeStr": "i",
-      "name": "x_crystal_irlo_modes_atom_label",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo_modes_atom"
-      ]
-    }, {
-      "description": "Frequencies",
-      "dtypeStr": "f",
-      "name": "x_crystal_irlo_modes_atom_mode_frequencies",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_irlo_modes_atom_mode"
-      ]
-    }, {
-      "description": "Mode tensor",
-      "dtypeStr": "f",
-      "name": "x_crystal_irlo_modes_atom_mode_tensor",
-      "shape": [
-        "n",
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_irlo_modes_atom_mode"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_irlo_modes_value1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo_modes"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_irlo_modes_value2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo_modes"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_irlo_modes_value3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo_modes"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_irlo_modes_value4",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo_modes"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_irlo_modes_value5",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo_modes"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_irlo_modes_value6",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo_modes"
-      ]
-    }, {
-      "description": "IRREP Fu LO (ENTRIES ARE FRQS IN CM**-1)",
-      "dtypeStr": "f",
-      "name": "x_crystal_irlo_overlap_lo",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_irlo"
-      ]
-    }, {
-      "description": "IRREP Fu OVERLAP matrix",
-      "dtypeStr": "f",
-      "name": "x_crystal_irlo_overlap_matrix",
-      "shape": [
-        "n",
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_irlo"
-      ]
-    }, {
-      "description": "IRREP Fu TO (ENTRIES ARE FRQS IN CM**-1)",
-      "dtypeStr": "f",
-      "name": "x_crystal_irlo_overlap_to",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_irlo_overlap"
-      ]
-    }, {
-      "description": "CONVERSION FACTORS FOR FREQUENCIES: 1 CM**(-1) = ? HARTREE",
-      "dtypeStr": "f",
-      "name": "x_crystal_irto_conversion_hartree",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto"
-      ]
-    }, {
-      "description": "CONVERSION FACTORS FOR FREQUENCIES: 1 THZ = ? CM**(-1)",
-      "dtypeStr": "f",
-      "name": "x_crystal_irto_conversion_thz",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto"
-      ]
-    }, {
-      "description": "Transverse optical mode eigv value (e.g. in 1-   3    0.0000E+00      0.0000    0.0000  (Fu )   A (     0.00)   I)",
-      "dtypeStr": "f",
-      "name": "x_crystal_irto_mode_eigv",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto_mode"
-      ]
-    }, {
-      "description": "Transverse optical mode frequency CM**-1 (e.g. in 1-   3    0.0000E+00      0.0000    0.0000  (Fu )   A (     0.00)   I)",
-      "dtypeStr": "f",
-      "name": "x_crystal_irto_mode_frequency_cmp",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto_mode"
-      ]
-    }, {
-      "description": "Transverse optical mode frequency THZ (e.g. in 1-   3    0.0000E+00      0.0000    0.0000  (Fu )   A (     0.00)   I)",
-      "dtypeStr": "f",
-      "name": "x_crystal_irto_mode_frequency_thz",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto_mode"
-      ]
-    }, {
-      "description": "Transverse optical mode INTENSity KM/MOL (e.g. in 1-   3    0.0000E+00      0.0000    0.0000  (Fu )   A (     0.00)   I)",
-      "dtypeStr": "f",
-      "name": "x_crystal_irto_mode_intens",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto_mode"
-      ]
-    }, {
-      "description": "Transverse optical mode IRREP tag (e.g. in 1-   3    0.0000E+00      0.0000    0.0000  (Fu )   A (     0.00)   I)",
-      "dtypeStr": "C",
-      "name": "x_crystal_irto_mode_irrep",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto_mode"
-      ]
-    }, {
-      "description": "Transverse optical mode IR tag (e.g. in 1-   3    0.0000E+00      0.0000    0.0000  (Fu )   A (     0.00)   I)",
-      "dtypeStr": "C",
-      "name": "x_crystal_irto_mode_ir",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto_mode"
-      ]
-    }, {
-      "description": "Transverse optical mode number, max (e.g. in 1-   3    0.0000E+00      0.0000    0.0000  (Fu )   A (     0.00)   I)",
-      "dtypeStr": "i",
-      "name": "x_crystal_irto_mode_max",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto_mode"
-      ]
-    }, {
-      "description": "Transverse optical mode number, min (e.g. in 1-   3    0.0000E+00      0.0000    0.0000  (Fu )   A (     0.00)   I)",
-      "dtypeStr": "i",
-      "name": "x_crystal_irto_mode_min",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto_mode"
-      ]
-    }, {
-      "description": "Transverse optical mode RAMAN tag (e.g. in 1-   3    0.0000E+00      0.0000    0.0000  (Fu )   A (     0.00)   I)",
-      "dtypeStr": "C",
-      "name": "x_crystal_irto_mode_raman",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto_mode"
-      ]
-    }, {
-      "description": "Labels used for Cartesian axes.",
-      "dtypeStr": "C",
-      "name": "x_crystal_irto_modes_atom_axislabels",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto_modes_atom"
-      ]
-    }, {
-      "description": "Atom element symbol",
-      "dtypeStr": "C",
-      "name": "x_crystal_irto_modes_atom_element",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto_modes_atom"
-      ]
-    }, {
-      "description": "Atom label",
-      "dtypeStr": "i",
-      "name": "x_crystal_irto_modes_atom_label",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto_modes_atom"
-      ]
-    }, {
-      "description": "Frequencies",
-      "dtypeStr": "f",
-      "name": "x_crystal_irto_modes_atom_mode_frequencies",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_irto_modes_atom_mode"
-      ]
-    }, {
-      "description": "Mode tensor",
-      "dtypeStr": "f",
-      "name": "x_crystal_irto_modes_atom_mode_tensor",
-      "shape": [
-        "n",
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_irto_modes_atom_mode"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_irto_modes_value1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto_modes"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_irto_modes_value2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto_modes"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_irto_modes_value3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto_modes"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_irto_modes_value4",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto_modes"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_irto_modes_value5",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto_modes"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_irto_modes_value6",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto_modes"
-      ]
-    }, {
-      "description": "K point integer coordinates. (as in 21-C( 12  1  0))",
-      "dtypeStr": "i",
-      "name": "x_crystal_kpoint_coordinates",
-      "shape": ["n"],
-      "superNames": [
-        "x_crystal_section_kpoint"
-      ]
-    }, {
-      "description": "K point number (as in 21-C( 12  1  0))",
-      "dtypeStr": "i",
-      "name": "x_crystal_kpoint_number",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_kpoint"
-      ]
-    }, {
-      "description": "K point symbol (as in 21-C( 12  1  0))",
-      "dtypeStr": "C",
-      "name": "x_crystal_kpoint_symbol",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_kpoint"
-      ]
-    }, {
-      "description": "K points units (as in e.g. *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 16))",
-      "dtypeStr": "i",
-      "name": "x_crystal_kpoints_is_units",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_kpoints"
-      ]
-    }, {
-      "description": "Lattice parameters in angstroms and angles.",
-      "dtypeStr": "f",
-      "name": "x_crystal_lattice_parameters",
-      "shape": [
-        6
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Real space primary lattice vectors.",
-      "dtypeStr": "f",
-      "name": "x_crystal_lattice_real",
-      "shape": [
-        "n",
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_lattice"
-      ]
-    }, {
-      "description": "Reciprocal lattice vectors.",
-      "dtypeStr": "f",
-      "name": "x_crystal_lattice_reciprocal",
-      "shape": [
-        "n",
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_lattice"
-      ]
-    }, {
-      "description": "Distance in angstroms.",
-      "dtypeStr": "f",
-      "name": "x_crystal_neighbors_atom_distance_ang",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_neighbors_atom_distance"
-      ]
-    }, {
-      "description": "Distance in atomic units.",
-      "dtypeStr": "f",
-      "name": "x_crystal_neighbors_atom_distance_au",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_neighbors_atom_distance"
-      ]
-    }, {
-      "description": "Neighbor atom cell.",
-      "dtypeStr": "i",
-      "name": "x_crystal_neighbors_atom_distance_neighbor_cell",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_neighbors_atom_distance_neighbor"
-      ]
-    }, {
-      "description": "Neighbor atom element.",
-      "dtypeStr": "C",
-      "name": "x_crystal_neighbors_atom_distance_neighbor_element",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_neighbors_atom_distance_neighbor"
-      ]
-    }, {
-      "description": "Neighbor atom label.",
-      "dtypeStr": "i",
-      "name": "x_crystal_neighbors_atom_distance_neighbor_label",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_neighbors_atom_distance_neighbor"
-      ]
-    }, {
-      "description": "Number of neighbors at at given distance",
-      "dtypeStr": "i",
-      "name": "x_crystal_neighbors_atom_distance_number_of_neighbors",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_neighbors_atom_distance"
-      ]
-    }, {
-      "description": "Atom element",
-      "dtypeStr": "C",
-      "name": "x_crystal_neighbors_atom_element",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_neighbors_atom"
-      ]
-    }, {
-      "description": "Atom label",
-      "dtypeStr": "i",
-      "name": "x_crystal_neighbors_atom_label",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_neighbors_atom"
-      ]
-    }, {
-      "description": "Number of symmetry operators.",
-      "dtypeStr": "i",
-      "name": "x_crystal_number_of_symmops",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Atom coordinates.",
-      "dtypeStr": "f",
-      "name": "x_crystal_prim_atom_coordinates",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_prim_atom"
-      ]
-    }, {
-      "description": "Atom mentioned in asymmetric unit listing.",
-      "dtypeStr": "C",
-      "name": "x_crystal_prim_atom_element",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_prim_atom"
-      ]
-    }, {
-      "description": "Atom belongs to the asymmetric unit.",
-      "dtypeStr": "b",
-      "name": "x_crystal_prim_atom_in_asymmetric",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_prim_atom"
-      ]
-    }, {
-      "description": "Atom mentioned in asymmetric unit listing.",
-      "dtypeStr": "i",
-      "name": "x_crystal_prim_atom_label",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_prim_atom"
-      ]
-    }, {
-      "description": "Atom mentioned in asymmetric unit listing.",
-      "dtypeStr": "C",
-      "name": "x_crystal_prim_atom_tag",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_prim_atom"
-      ]
-    }, {
-      "description": "Atom mentioned in asymmetric unit listing: temporary value",
-      "dtypeStr": "f",
-      "name": "x_crystal_prim_atom_value1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_prim_atom"
-      ]
-    }, {
-      "description": "Atom mentioned in asymmetric unit listing: temporary value",
-      "dtypeStr": "f",
-      "name": "x_crystal_prim_atom_value2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_prim_atom"
-      ]
-    }, {
-      "description": "Atom mentioned in asymmetric unit listing: temporary value",
-      "dtypeStr": "f",
-      "name": "x_crystal_prim_atom_value3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_prim_atom"
-      ]
-    }, {
-      "description": "Atom mentioned in asymmetric unit listing.",
-      "dtypeStr": "i",
-      "name": "x_crystal_prim_atom_z",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_prim_atom"
-      ]
-    }, {
-      "description": "Angles between primitive lattice vectors.",
-      "dtypeStr": "f",
-      "name": "x_crystal_primitive_cell_angles",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_primitive_cell"
-      ]
-    }, {
-      "description": "Atom coordinates.",
-      "dtypeStr": "f",
-      "name": "x_crystal_primitive_cell_atom_coordinates",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_primitive_cell_atom"
-      ]
-    }, {
-      "description": "Element symbol.",
-      "dtypeStr": "C",
-      "name": "x_crystal_primitive_cell_atom_element",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_primitive_cell_atom"
-      ]
-    }, {
-      "description": "Atom label",
-      "dtypeStr": "i",
-      "name": "x_crystal_primitive_cell_atom_label",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_primitive_cell_atom"
-      ]
-    }, {
-      "description": "Number of equivalent atoms.",
-      "dtypeStr": "i",
-      "name": "x_crystal_primitive_cell_atom_number_of_equivalents",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_primitive_cell_atom"
-      ]
-    }, {
-      "description": "Atom number",
-      "dtypeStr": "i",
-      "name": "x_crystal_primitive_cell_atom_number",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_primitive_cell_atom"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_primitive_cell_atom_value1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_primitive_cell_atom"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_primitive_cell_atom_value2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_primitive_cell_atom"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_primitive_cell_atom_value3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_primitive_cell_atom"
-      ]
-    }, {
-      "description": "Proton number.",
-      "dtypeStr": "i",
-      "name": "x_crystal_primitive_cell_atom_z",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_primitive_cell_atom"
-      ]
-    }, {
-      "description": "Lengths of primitive lattice vectors.",
-      "dtypeStr": "f",
-      "name": "x_crystal_primitive_cell_lengths",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_primitive_cell"
-      ]
-    }, {
-      "description": "Units used for atom coordinates.",
-      "dtypeStr": "C",
-      "name": "x_crystal_primitive_cell_units_atom",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_primitive_cell"
-      ]
-    }, {
-      "description": "Units used for length and angle.",
-      "dtypeStr": "C",
-      "name": "x_crystal_primitive_cell_units",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_primitive_cell"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_primitive_cell_value1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_primitive_cell"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_primitive_cell_value2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_primitive_cell"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_primitive_cell_value3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_primitive_cell"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_primitive_cell_value4",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_primitive_cell"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_primitive_cell_value5",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_primitive_cell"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_primitive_cell_value6",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_primitive_cell"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_primitive_cell_value7",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_primitive_cell"
-      ]
-    }, {
-      "description": "Primitive cell volume.",
-      "dtypeStr": "f",
-      "name": "x_crystal_primitive_cell_volume",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_primitive_cell"
-      ]
-    }, {
-      "description": "Temporary type for storing date and time, in locale-dependent format.",
-      "dtypeStr": "C",
-      "name": "x_crystal_process_datetime",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_process"
-      ]
-    }, {
-      "description": "Crystal executable file name.",
-      "dtypeStr": "C",
-      "name": "x_crystal_process_exe",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_process"
-      ]
-    }, {
-      "description": "Hostname where Crystal was run",
-      "dtypeStr": "C",
-      "name": "x_crystal_process_hn",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_process"
-      ]
-    }, {
-      "description": "Input file name.",
-      "dtypeStr": "C",
-      "name": "x_crystal_process_input",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_process"
-      ]
-    }, {
-      "description": "String describing the operating system where Crystal was run.",
-      "dtypeStr": "C",
-      "name": "x_crystal_process_os",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_process"
-      ]
-    }, {
-      "description": "Output file name.",
-      "dtypeStr": "C",
-      "name": "x_crystal_process_output",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_process"
-      ]
-    }, {
-      "description": "Temporary directory.",
-      "dtypeStr": "C",
-      "name": "x_crystal_process_tmpdir",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_process"
-      ]
-    }, {
-      "description": "Username: who ran Crystal.",
-      "dtypeStr": "C",
-      "name": "x_crystal_process_user",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_process"
-      ]
-    }, {
-      "description": "X(A)      Y(A)      Z(A)",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_atom_coordinates",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_properties_atom"
-      ]
-    }, {
-      "description": "AT.",
-      "dtypeStr": "C",
-      "name": "x_crystal_properties_atom_element",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties_atom"
-      ]
-    }, {
-      "description": "EXAD",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_atom_exad",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties_atom"
-      ]
-    }, {
-      "description": "ATOM",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_atom_label",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties_atom"
-      ]
-    }, {
-      "description": "N.ELECT.",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_atom_number_of_electrons",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties_atom"
-      ]
-    }, {
-      "description": "SHELL",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_atom_shell",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties_atom"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_atom_value1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties_atom"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_atom_value2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties_atom"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_atom_value3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties_atom"
-      ]
-    }, {
-      "description": "N.",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_atom_z",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties_atom"
-      ]
-    }, {
-      "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE  48;G SPACE  48",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_cappa_is1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE  48;G SPACE  48",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_cappa_is2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE  48;G SPACE  48",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_cappa_is3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "CELL VOLUME (A.U.)",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_cell_volume",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "CONVERGENCE ON ENER",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_convergence",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "DE(K)",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_dek",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "ENERGY LEVEL SHIFTING",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_energy_level_shifting",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "FERMI ENERGY",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_fermi_energy",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "GCALCO - MAX INDICES DIRECT LATTICE VECTOR",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_gcalco_max_indices",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "properties input file",
-      "dtypeStr": "C",
-      "name": "x_crystal_properties_input_file",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_integer1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_integer2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_integer3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "MATRIX SIZE: P(G)   31533, F(G)    5204, P(G) IRR    1802, F(G) IRR     964",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_irr_f",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "MATRIX SIZE: P(G)   31533, F(G)    5204, P(G) IRR    1802, F(G) IRR     964",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_irr_p",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE  48;G SPACE  48",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_k_pts_monk_net",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "KIN. ENERGY",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_kinetic_energy",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "Angles between primitive lattice vectors in degrees (e.g. LATTICE PARAMETERS  (ANGSTROM AND DEGREES) - PRIMITIVE CELL. A          B          C         ALPHA      BETA     GAMMA        VOLUME. 3.98822    3.98822    3.98822     60.0000   60.0000   60.0000      44.85631)",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_lattice_angles",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_properties_lattice"
-      ]
-    }, {
-      "description": "Lengths of primitive lattice vectors in angstroms (e.g. LATTICE PARAMETERS  (ANGSTROM AND DEGREES) - PRIMITIVE CELL. A          B          C         ALPHA      BETA     GAMMA        VOLUME. 3.98822    3.98822    3.98822     60.0000   60.0000   60.0000      44.85631)",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_lattice_lengths",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_properties_lattice"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_lattice_value1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties_lattice"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_lattice_value2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties_lattice"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_lattice_value3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties_lattice"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_lattice_value4",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties_lattice"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_lattice_value5",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties_lattice"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_lattice_value6",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties_lattice"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_lattice_value7",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties_lattice"
-      ]
-    }, {
-      "description": "DIRECT LATTICE VECTOR COMPONENTS (ANGSTROM)",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_lattice_vectors",
-      "shape": [
-        "n",
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_properties_lattice"
-      ]
-    }, {
-      "description": "Primitive cell volume in cubic angstroms. (e.g. LATTICE PARAMETERS  (ANGSTROM AND DEGREES) - PRIMITIVE CELL. A          B          C         ALPHA      BETA     GAMMA        VOLUME. 3.98822    3.98822    3.98822     60.0000   60.0000   60.0000      44.85631)",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_lattice_volume",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties_lattice"
-      ]
-    }, {
-      "description": "MATRIX SIZE: P(G)   31533, F(G)    5204, P(G) IRR    1802, F(G) IRR     964",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_matrix_size_f",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "MATRIX SIZE: P(G)   31533, F(G)    5204, P(G) IRR    1802, F(G) IRR     964",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_matrix_size_p",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 247",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_max_gvector_index",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "Info section related to program Properties, N. OF ATOMS PER CELL.",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_number_of_atoms",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "Info section related to program Properties, CORE ELECTRONS PER CELL.",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_number_of_core_electrons",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "Info section related to program Properties, N. OF ELECTRONS PER CELL.",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_number_of_electrons",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "NUMBER OF K POINTS IN THE IBZ",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_number_of_k_points_ibz",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "Info section related to program Properties, NUMBER OF AO.",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_number_of_orbitals",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "N. OF SCF CYCLES",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_number_of_scf_cycles",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "Info section related to program Properties, NUMBER OF SHELLS.",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_number_of_shells",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "Info section related to program Properties, N. OF SYMMETRY OPERATORS.",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_number_of_symmops",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "NO.OF VECTORS CREATED 6999 STARS  105 RMAX    79.76041 BOHR",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_number_of_vectors",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "Info section related to program Properties, POLE ORDER IN MONO ZONE",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_pole_order",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "NO.OF VECTORS CREATED 6999 STARS  105 RMAX    79.76041 BOHR",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_rmax_bohr",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "SHRINKING FACTOR(GILAT NET)",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_shrink_gilat",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "SHRINK. FACT.(MONKH.)",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_shrink_monkh",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "NO.OF VECTORS CREATED 6999 STARS  105 RMAX    79.76041 BOHR",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_stars",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "Start date of program Properties (Properties performs e.g. band structure analysis) EEEEEEEEEE STARTING  DATE 26 05 2016 TIME 13:13:06.5.",
-      "dtypeStr": "C",
-      "name": "x_crystal_properties_start_date",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "Start time of program Properties (Properties performs e.g. band structure analysis). EEEEEEEEEE STARTING  DATE 26 05 2016 TIME 13:13:06.5",
-      "dtypeStr": "C",
-      "name": "x_crystal_properties_start_time",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE  48;G SPACE  48",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_symmops_g",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE  48;G SPACE  48",
-      "dtypeStr": "i",
-      "name": "x_crystal_properties_symmops_k",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "Title following Properties starting date and time.",
-      "dtypeStr": "C",
-      "name": "x_crystal_properties_title",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "Info section related to program Properties, tolerance T1 as power of 10 (e.g. COULOMB OVERLAP TOL          (T1) 10**   -6)",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_tol_coulomb_overlap",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "Info section related to program Properties, tolerance T2 as power in 10 (e.g. COULOMB PENETRATION TOL      (T2) 10**   -6)",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_tol_coulomb_penetration",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "Info section related to program Properties, tolerance T3 as power in 10 (e.g. EXCHANGE OVERLAP TOL         (T3) 10**   -6)",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_tol_exchange_overlap",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "Info section related to program Properties, tolerance T4 as power in 10 (e.g. EXCHANGE PSEUDO OVP (F(G))   (T4) 10**   -6)",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_tol_pseudo_overlap_f",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "Info section related to program Properties, tolerance T5 as power in 10 (e.g. EXCHANGE PSEUDO OVP (P(G))   (T5) 10**  -12)",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_tol_pseudo_overlap_p",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "TOTAL ENERGY",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_total_energy",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "Following line, 2nd type of properties calculation (e.g. HARTREE-FOCK HAMILTONIAN),",
-      "dtypeStr": "C",
-      "name": "x_crystal_properties_type2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "Type of properties calculation (e.g. CRYSTAL - PROPERTIES - TYPE OF CALCULATION :  RESTRICTED CLOSED SHELL)",
-      "dtypeStr": "C",
-      "name": "x_crystal_properties_type",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_value1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_value2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_value3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "VIR. COEFF.",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_virial_coefficient",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "WARNING **** F90MAIN3 **** BF SYMMETRY ADAPTED-INFO MODIFIED BY BAND-CALL NEWK",
-      "dtypeStr": "C",
-      "name": "x_crystal_properties_warning_key",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties_warning"
-      ]
-    }, {
-      "description": "WARNING **** F90MAIN3 **** BF SYMMETRY ADAPTED-INFO MODIFIED BY BAND-CALL NEWK",
-      "dtypeStr": "C",
-      "name": "x_crystal_properties_warning_text",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties_warning"
-      ]
-    }, {
-      "description": "WEIGHT OF F(I) IN F(I+1)",
-      "dtypeStr": "f",
-      "name": "x_crystal_properties_weight_f",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "BAND     INTEGRATED DOSS PER PROJECTION AND TOTAL. T.",
-      "dtypeStr": "f",
-      "name": "x_crystal_restart_band_doss_per",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart_band"
-      ]
-    }, {
-      "description": "BAND     INTEGRATED DOSS PER PROJECTION AND TOTAL. T.",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_band_number",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart_band"
-      ]
-    }, {
-      "description": "BOTTOM OF VIRTUAL BANDS - BAND     15; K    1; EIG  1.2859066E-01 AU",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_bottom_of_virtual_b",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "BOTTOM OF VIRTUAL BANDS - BAND     15; K    1; EIG  1.2859066E-01 AU",
-      "dtypeStr": "f",
-      "name": "x_crystal_restart_bottom_of_virtual_energy",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "BOTTOM OF VIRTUAL BANDS - BAND     15; K    1; EIG  1.2859066E-01 AU",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_bottom_of_virtual_k",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "FERMI ENERGY AND DENSITY MATRIX CALCULATION ON COMPUTED EIGENVECTORS. DENSITY MATRIX AT SCF CYCLE ( 22+1)",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_density_matrix_cycleplus",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "FERMI ENERGY AND DENSITY MATRIX CALCULATION ON COMPUTED EIGENVECTORS. DENSITY MATRIX AT SCF CYCLE ( 22+1)",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_density_matrix_cycle",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "TOTAL DENSITY OF STATES - FULL SCALE =   160.18198 AU",
-      "dtypeStr": "f",
-      "name": "x_crystal_restart_dos_energy_dos",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart_dos_energy"
-      ]
-    }, {
-      "description": "ENERGY",
-      "dtypeStr": "f",
-      "name": "x_crystal_restart_dos_energy_energy",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart_dos_energy"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "C",
-      "name": "x_crystal_restart_dos_energy_text",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart_dos_energy"
-      ]
-    }, {
-      "description": "*** ENERGY      TOTAL DENSITY OF STATES - FULL SCALE =   160.18198 AU",
-      "dtypeStr": "f",
-      "name": "x_crystal_restart_dos_scale_full",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart_dos"
-      ]
-    }, {
-      "description": "*** INTEGRATED DENSITIES IN THE ENERGY INTERVAL PER PROJECTION AND TOTAL. T.",
-      "dtypeStr": "f",
-      "name": "x_crystal_restart_dos_scale_t",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart_dos"
-      ]
-    }, {
-      "description": "TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DOSS        TELAPSE        0.35 TCPU        0.35",
-      "dtypeStr": "f",
-      "name": "x_crystal_restart_dos_tcpu",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart_dos"
-      ]
-    }, {
-      "description": "TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DOSS        TELAPSE        0.35 TCPU        0.35",
-      "dtypeStr": "f",
-      "name": "x_crystal_restart_dos_telapse",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart_dos"
-      ]
-    }, {
-      "description": "EEEEEEEEEE TERMINATION  DATE 26 05 2016 TIME 13:13:06.9",
-      "dtypeStr": "C",
-      "name": "x_crystal_restart_end_date",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "ENDPROP. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END         TELAPSE        0.35 TCPU        0.35",
-      "dtypeStr": "f",
-      "name": "x_crystal_restart_end_tcpu",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "ENDPROP. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END         TELAPSE        0.35 TCPU        0.35",
-      "dtypeStr": "f",
-      "name": "x_crystal_restart_end_telapse",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "EEEEEEEEEE TERMINATION  DATE 26 05 2016 TIME 13:13:06.9",
-      "dtypeStr": "C",
-      "name": "x_crystal_restart_end_time",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "TOTAL AND PROJECTED DENSITY OF STATES - FOURIER LEGENDRE METHOD. FROM BAND   11 TO BAND   14 ENERGY RANGE -0.10285E+01 -0.39686E+00",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_fl_band_max",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "TOTAL AND PROJECTED DENSITY OF STATES - FOURIER LEGENDRE METHOD. FROM BAND   11 TO BAND   14 ENERGY RANGE -0.10285E+01 -0.39686E+00",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_fl_band_min",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "TOTAL AND PROJECTED DENSITY OF STATES - FOURIER LEGENDRE METHOD. FROM BAND   11 TO BAND   14 ENERGY RANGE -0.10285E+01 -0.39686E+00",
-      "dtypeStr": "f",
-      "name": "x_crystal_restart_fl_energy_max",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "TOTAL AND PROJECTED DENSITY OF STATES - FOURIER LEGENDRE METHOD. FROM BAND   11 TO BAND   14 ENERGY RANGE -0.10285E+01 -0.39686E+00",
-      "dtypeStr": "f",
-      "name": "x_crystal_restart_fl_energy_min",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "INSULATING STATE",
-      "dtypeStr": "b",
-      "name": "x_crystal_restart_insulating_state",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_integer1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_integer2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "temporary storage",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_integer3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "14-C(  7  1  0)",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_kpoint_coordinates",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_restart_kpoint"
-      ]
-    }, {
-      "description": "14-C(  7  1  0)",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_kpoint_number",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart_kpoint"
-      ]
-    }, {
-      "description": "14-C(  7  1  0)",
-      "dtypeStr": "C",
-      "name": "x_crystal_restart_kpoint_symbol",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart_kpoint"
-      ]
-    }, {
-      "description": "*** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 12)",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_kpoints_is_units",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart_kpoints"
-      ]
-    }, {
-      "description": "NUMBER OF ENERGY POINTS",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_number_of_epoints",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "NUMBER OF K POINTS OF SECONDARY NET",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_number_of_kpsn",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "NUMBER OF LEGENDRE POLYNOMIALS",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_number_of_lpols",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "NUMBER OF PROJECTIONS",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_number_of_projections",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "NUMBER OF SYMMETRIZED PWS FOR EXPANSION",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_number_of_sympws",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "POINTS(GILAT NET)",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_points_gilat",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "POINTS IN THE IBZ",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_points_ibz",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "SHRINK FACTOR(GILAT)",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_shrink_gilat",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "SHRINK FACTORS(MONK.)",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_shrink_monkh",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "CORE DENSITY MATRIX CALCULATION. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NEWK        TELAPSE        0.34 TCPU        0.34",
-      "dtypeStr": "f",
-      "name": "x_crystal_restart_tcpu",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "CORE DENSITY MATRIX CALCULATION. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NEWK        TELAPSE        0.34 TCPU        0.34",
-      "dtypeStr": "f",
-      "name": "x_crystal_restart_telapse",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "TOP OF VALENCE BANDS -    BAND     14; K    1; EIG -3.9685829E-01 AU",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_top_of_valence_b",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "TOP OF VALENCE BANDS -    BAND     14; K    1; EIG -3.9685829E-01 AU",
-      "dtypeStr": "f",
-      "name": "x_crystal_restart_top_of_valence_energy",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "TOP OF VALENCE BANDS -    BAND     14; K    1; EIG -3.9685829E-01 AU",
-      "dtypeStr": "i",
-      "name": "x_crystal_restart_top_of_valence_k",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "runcry14 termination stats (e.g. EEEEEEEEEE TERMINATION  DATE 26 05 2016 TIME 13:13:06.4)",
-      "dtypeStr": "C",
-      "name": "x_crystal_run_end_date",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_endinformation"
-      ]
-    }, {
-      "description": "runcry14 termination stats (e.g. EEEEEEEEEE TERMINATION  DATE 26 05 2016 TIME 13:13:06.4)",
-      "dtypeStr": "C",
-      "name": "x_crystal_run_end_time",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_endinformation"
-      ]
-    }, {
-      "description": "The date when this run was started.",
-      "dtypeStr": "C",
-      "name": "x_crystal_run_start_date",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_startinformation"
-      ]
-    }, {
-      "description": "The time when this run was started.",
-      "dtypeStr": "C",
-      "name": "x_crystal_run_start_time",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_startinformation"
-      ]
-    }, {
-      "description": "Title of the runcry(14) task.",
-      "dtypeStr": "C",
-      "name": "x_crystal_run_title",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_startinformation"
-      ]
-    }, {
-      "description": "subsequent scf cycles (e.g.  TOTAL ATOMIC CHARGES:. 10.0158876   9.9841124)",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_atomic_charges",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "+++ ENERGIES IN A.U. +++. ::: BIELET ZONE E-E                               5.7175063847322E+02",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_bielet_zone_ee",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "subsequent scf cycles (e.g. CHARGE NORMALIZATION FACTOR   1.00000000)",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_charge_normalization",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "Cycles when converged.",
-      "dtypeStr": "i",
-      "name": "x_crystal_scf_cycles",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "subsequent scf cycles, number of a particular scf iteration cycle (e.g.  CYC   0 ETOT(AU) -2.750919138897E+02 DETOT -2.75E+02 tst  0.00E+00 PX  1.00E+00)",
-      "dtypeStr": "i",
-      "name": "x_crystal_scf_cycle",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "+++ ENERGIES IN A.U. +++. ::: EXT EL-POLE                                  -5.2914791274154E+02",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_ext_elpole",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "+++ ENERGIES IN A.U. +++. ::: EXT EL-SPHEROPOLE                             3.9924168445258E+00",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_ext_spheropole",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "subsequent scf cycles (e.g. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE        0.63 TCPU        0.63)",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_fdik_tcpu",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "subsequent scf cycles (e.g. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE        0.63 TCPU        0.63)",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_fdik_telapse",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "Final scf step, cycle number (e.g. in TOTAL ENERGY(HF)(AU)(  22) -6.2149540004172E+02 DE-3.7E-11 tst 1.6E-15 PX 1.2E-08)",
-      "dtypeStr": "i",
-      "name": "x_crystal_scf_final_cycle",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Final scf step, delta energy (e.g. in TOTAL ENERGY(HF)(AU)(  22) -6.2149540004172E+02 DE-3.7E-11 tst 1.6E-15 PX 1.2E-08)",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_final_delta_energy",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Final scf step, px value (e.g. in TOTAL ENERGY(HF)(AU)(  22) -6.2149540004172E+02 DE-3.7E-11 tst 1.6E-15 PX 1.2E-08)",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_final_px",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Final scf step, total energy (e.g. in TOTAL ENERGY(HF)(AU)(  22) -6.2149540004172E+02 DE-3.7E-11 tst 1.6E-15 PX 1.2E-08)",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_final_total_energy",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Final scf step, tst value (e.g. in TOTAL ENERGY(HF)(AU)(  22) -6.2149540004172E+02 DE-3.7E-11 tst 1.6E-15 PX 1.2E-08)",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_final_tst",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "subsequent scf cycles (contains text INSULATING STATE)",
-      "dtypeStr": "b",
-      "name": "x_crystal_scf_insulating_state",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "+++ ENERGIES IN A.U. +++. ::: KINETIC ENERGY                                2.7465596172356E+02",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_kinetic_energy",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "SCF mode (e.g. HF).",
-      "dtypeStr": "C",
-      "name": "x_crystal_scf_mode",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "subsequent scf cycles (e.g. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE        1.20 TCPU        1.20)",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_monmo3_tcpu",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "subsequent scf cycles (e.g. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE        1.20 TCPU        1.20)",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_monmo3_telapse",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "subsequent scf cycles (e.g. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE        0.63 TCPU        0.63)",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_moqgad_tcpu",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "subsequent scf cycles (e.g. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE        0.63 TCPU        0.63)",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_moqgad_telapse",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "subsequent scf cycles (e.g. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE        0.63 TCPU        0.63)",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_pdig_tcpu",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "subsequent scf cycles (e.g. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE        0.63 TCPU        0.63)",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_pdig_telapse",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "subsequent scf cycles (e.g. CYC   0 ETOT(AU) -2.750919138897E+02 DETOT -2.75E+02 tst  0.00E+00 PX  1.00E+00)",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_px",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "subsequent scf cycles (e.g. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2     TELAPSE        1.19 TCPU        1.19)",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_shellx2_tcpu",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "subsequent scf cycles (e.g. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2     TELAPSE        1.19 TCPU        1.19)",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_shellx2_telapse",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "+++ ENERGIES IN A.U. +++. ::: TOTAL E-E                                     4.6595142576204E+01",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_total_ee",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "+++ ENERGIES IN A.U. +++. ::: TOTAL E-N + N-E                              -5.2283101954878E+02",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_total_en_ne",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "+++ ENERGIES IN A.U. +++. ::: TOTAL   ENERGY                               -2.7466419192577E+02",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_total_energy",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "+++ ENERGIES IN A.U. +++. ::: TOTAL N-N                                    -7.3084276676762E+01 ",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_total_nn",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "subsequent scf cycles (e.g. CYC   0 ETOT(AU) -2.750919138897E+02 DETOT -2.75E+02 tst  0.00E+00 PX  1.00E+00)",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_tst",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "subsequent scf cycles (e.g. TOP OF VALENCE BANDS -    BAND     10; K    1; EIG -3.4527266E-01 AU)",
-      "dtypeStr": "i",
-      "name": "x_crystal_scf_valence_band",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "subsequent scf cycles (e.g. TOP OF VALENCE BANDS -    BAND     10; K    1; EIG -3.4527266E-01 AU)",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_valence_eig",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "subsequent scf cycles (e.g. TOP OF VALENCE BANDS -    BAND     10; K    1; EIG -3.4527266E-01 AU)",
-      "dtypeStr": "i",
-      "name": "x_crystal_scf_valence_k",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "+++ ENERGIES IN A.U. +++. ::: VIRIAL COEFFICIENT                            9.9998501747632E-01",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_virial_coefficient",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "subsequent scf cycles (e.g. BOTTOM OF VIRTUAL BANDS - BAND     11; K    1; EIG  3.7948795E-01 AU)",
-      "dtypeStr": "i",
-      "name": "x_crystal_scf_virtual_band",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "subsequent scf cycles (e.g. BOTTOM OF VIRTUAL BANDS - BAND     11; K    1; EIG  3.7948795E-01 AU)",
-      "dtypeStr": "f",
-      "name": "x_crystal_scf_virtual_eig",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "subsequent scf cycles (e.g. BOTTOM OF VIRTUAL BANDS - BAND     11; K    1; EIG  3.7948795E-01 AU)",
-      "dtypeStr": "i",
-      "name": "x_crystal_scf_virtual_k",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "A particular point in a line: 1(  0/456  0/456  0/456)",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_bands_line_point",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands_line"
-      ]
-    }, {
-      "description": "A particular line in band structure calculation",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_bands_line",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_bands"
-      ]
-    }, {
-      "description": "BAND STRUCTURE",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_bands",
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "A GTF shell / orbital has a number of gaussian primitives.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_basis_set_atom_shell_primitive",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_basis_set_atom_shell"
-      ]
-    }, {
-      "description": "Shell contains a number of orbitals.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_basis_set_atom_shell",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_basis_set_atom"
-      ]
-    }, {
-      "description": "Basis set atom",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_basis_set_atom",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_basis_set"
-      ]
-    }, {
-      "description": "Basis set with low precision.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_basis_set",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Atom in crystallographic cell.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_cell_atom",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell"
-      ]
-    }, {
-      "description": "Symmetry operator.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_cell_symmop",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_cell"
-      ]
-    }, {
-      "description": "Crystallographic lattice",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_cell",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Atom information.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_conventional_cell_atom",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_conventional_cell"
-      ]
-    }, {
-      "description": "Section for conventional cell parameters",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_conventional_cell",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "runcry14 termination stats (e.g. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END         TELAPSE      166.54 TCPU      166.18)",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_endinformation",
-      "superNames": [
-        "program_info"
-      ]
-    }, {
-      "description": "Atomic forces on a single atom",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_forces_atom",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces"
-      ]
-    }, {
-      "description": "ATOMIC BORN CHARGE TENSOR (UNITS OF e, ELECTRON CHARGE).",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_forces_born_atom",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces"
-      ]
-    }, {
-      "description": "Atom in force matrix: directions that are GENERATED FROM A PREVIOUS LINE",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_forces_matrix_atom_gen",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces_matrix_atom"
-      ]
-    }, {
-      "description": "Atom in force matrix",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_forces_matrix_atom",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces"
-      ]
-    }, {
-      "description": "Atomic forces",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_forces",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Frequency calculation setup: atom masses.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_frequency_atom",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency"
-      ]
-    }, {
-      "description": "Atom listed in the gradients section.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_frequency_gradients_atom",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency_gradients"
-      ]
-    }, {
-      "description": "Frequency calculation: scf+gradient calculations required for calculating frequencies: a particular gradient.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_frequency_gradients_op",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency_gradients"
-      ]
-    }, {
-      "description": "Frequency calculation: scf+gradient calculations required for calculating frequencies.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_frequency_gradients",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_frequency"
-      ]
-    }, {
-      "description": "Frequency calculations setup.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_frequency",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Contains crystal version information and other information obtained from the first asterix header in the Crystal output file.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_header",
-      "shape": [],
-      "superNames": []
-    }, {
-      "description": "Information line.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_info_item",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "Section containing miscellaneous information.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_info",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Non-equivalent atom.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_input_atom",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Atom shell gaussian primitive.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_input_basis_shell_primitive",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input_basis_shell"
-      ]
-    }, {
-      "description": "Atom shell in basis set.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_input_basis_shell",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input_basis"
-      ]
-    }, {
-      "description": "Basis set for an atom.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_input_basis",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Contains the input data for Crystal.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_input",
-      "shape": [],
-      "superNames": ["section_run"]
-    }, {
-      "description": "DFT input.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_input_dft",
-      "shape": [],
-      "superNames": ["x_crystal_section_input"]
-    }, {
-      "description": "DFT exchange-correlation functional shortcut name",
-      "dtypeStr": "C",
-      "name": "x_crystal_input_dft_xc_shortcut",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input_dft"
-      ]
-    }, {
-      "description": "DFT exchange functional name",
-      "dtypeStr": "C",
-      "name": "x_crystal_input_dft_exchange",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input_dft"
-      ]
-    }, {
-      "description": "DFT correlation functional name",
-      "dtypeStr": "C",
-      "name": "x_crystal_input_dft_correlation",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input_dft"
-      ]
-    }, {
-      "description": "Crystal system type name.",
-      "dtypeStr": "C",
-      "name": "x_crystal_input_system_type",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Crystal calculation type name.",
-      "dtypeStr": "C",
-      "name": "x_crystal_input_calculation_type",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "Mode",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_irlo_modes_atom_mode",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo_modes_atom"
-      ]
-    }, {
-      "description": "Atom",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_irlo_modes_atom",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo_modes"
-      ]
-    }, {
-      "description": "LO MODES FOR IRREP Fu",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_irlo_modes",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo"
-      ]
-    }, {
-      "description": "MODES         EIGV          FREQUENCIES    IRREP IR INTENS       SHIFTS",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_irlo_mode",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo"
-      ]
-    }, {
-      "description": "OVERLAP BETWEEN THE EIGENVECTORS OF LO AND TO MODES.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_irlo_overlap",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irlo"
-      ]
-    }, {
-      "description": "LONGITUDINAL OPTICAL (LO) PHONON CALCULATION REQUESTED.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_irlo",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational"
-      ]
-    }, {
-      "description": "Mode",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_irto_modes_atom_mode",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto_modes_atom"
-      ]
-    }, {
-      "description": "Atom",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_irto_modes_atom",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto_modes"
-      ]
-    }, {
-      "description": "NORMAL MODES NORMALIZED TO CLASSICAL AMPLITUDES.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_irto_modes",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto"
-      ]
-    }, {
-      "description": "MODES         EIGV          FREQUENCIES     IRREP  IR   INTENS    RAMAN",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_irto_mode",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_irto"
-      ]
-    }, {
-      "description": "EIGENVALUES (EIGV) OF THE MASS WEIGHTED HESSIAN MATRIX AND HARMONIC TRANSVERSE OPTICAL (TO) FREQUENCIES.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_irto",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational"
-      ]
-    }, {
-      "description": "K points",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_kpoints",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "K point (as in e.g. *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 16))",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_kpoint",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_kpoints"
-      ]
-    }, {
-      "description": "Vectors of the real and reciprical lattice.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_lattice",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Particular neighbor at a given distance.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_neighbors_atom_distance_neighbor",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_neighbors_atom_distance"
-      ]
-    }, {
-      "description": "Nearest neighbors at a given distance.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_neighbors_atom_distance",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_neighbors_atom"
-      ]
-    }, {
-      "description": "Nearest neighbors of a particular (equivalent) atom",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_neighbors_atom",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_neighbors"
-      ]
-    }, {
-      "description": "Nearest neighbors.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_neighbors",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Atom mentioned in asymmetric unit listings.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_prim_atom",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_prim"
-      ]
-    }, {
-      "description": "Atom information.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_primitive_cell_atom",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_primitive_cell"
-      ]
-    }, {
-      "description": "Section for primitive cell parameters",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_primitive_cell",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Atoms mentioned in asymmetric unit listings.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_prim",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Stores operating system related information related to the Crystal process.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_process",
-      "shape": [],
-      "superNames": []
-    }, {
-      "description": "ATOM N.AT.  SHELL    X(A)      Y(A)      Z(A)      EXAD       N.ELECT.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_properties_atom",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "Section containing lattice parameters used by Properties program.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_properties_lattice",
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "WARNING **** F90MAIN3 **** BF SYMMETRY ADAPTED-INFO MODIFIED BY BAND-CALL NEWK",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_properties_warning",
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "program called properties, output file begins.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_properties",
-      "superNames": []
-    }, {
-      "description": "BAND     INTEGRATED DOSS PER PROJECTION AND TOTAL. T.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_restart_band",
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "*** ENERGY      TOTAL DENSITY OF STATES - FULL SCALE =   160.18198 AU",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_restart_dos_energy",
-      "superNames": [
-        "x_crystal_section_restart_dos"
-      ]
-    }, {
-      "description": "*** ENERGY      TOTAL DENSITY OF STATES - FULL SCALE =   160.18198 AU",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_restart_dos",
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "*** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 12)",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_restart_kpoints",
-      "superNames": [
-        "x_crystal_section_restart"
-      ]
-    }, {
-      "description": "14-C(  7  1  0)",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_restart_kpoint",
-      "superNames": [
-        "x_crystal_section_restart_kpoints"
-      ]
-    }, {
-      "description": "RESTART WITH NEW K POINTS NET",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_restart",
-      "superNames": [
-        "x_crystal_section_properties"
-      ]
-    }, {
-      "description": "Contains information about the starting conditions for this run.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_startinformation",
-      "superNames": [
-        "program_info"
-      ]
-    }, {
-      "description": "Symmetry allowed directions.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_symmetry",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "HARMONIC VIBRATIONAL CONTRIBUTIONS TO THERMODYNAMIC FUNCTIONS AT GIVEN TEMPERATURE AND PRESSURE. THERMODYNAMIC FUNCTIONS WITH VIBRATIONAL CONTRIBUTIONS.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_thermodynamic_contrib",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic"
-      ]
-    }, {
-      "description": "Thermodynamic quantities",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_thermodynamic",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational"
-      ]
-    }, {
-      "description": "VIBRATIONAL TEMPERATURES, LO MODES",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_vibrational_modes_lo",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational_modes"
-      ]
-    }, {
-      "description": "VIBRATIONAL TEMPERATURES, TO MODES",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_vibrational_modes_to",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational_modes"
-      ]
-    }, {
-      "description": "VIBRATIONAL TEMPERATURES (K) [MODE NUMBER;IRREP]",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_vibrational_modes",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational"
-      ]
-    }, {
-      "description": "BORN CHARGE VECTOR IN THE BASIS OF NORMAL MODES",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_vibrational_mode",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational"
-      ]
-    }, {
-      "description": "IRREP/CLA MULTIP Fu for GROUP OPERATORS",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_vibrational_multip",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational"
-      ]
-    }, {
-      "description": "SYMMETRY ADAPTION OF VIBRATIONAL MODES: K-LITTLE GROUP: CLASS TABLE, CHARACTER TABLE.",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_vibrational_symmetry",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational"
-      ]
-    }, {
-      "description": "SYMMETRY ADAPTION OF VIBRATIONAL MODES",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_vibrational",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_forces"
-      ]
-    }, {
-      "description": "Wavefunctions of an atom: initial conditions",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_wavefunctions_atom",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_wavefunctions"
-      ]
-    }, {
-      "description": "Wavefunctions",
-      "kindStr": "type_section",
-      "name": "x_crystal_section_wavefunctions",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Crystal spacegroup class",
-      "dtypeStr": "C",
-      "name": "x_crystal_spacegroup_class",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Crystal spacegroup string resembling Hermann–Mauguin notation.",
-      "dtypeStr": "C",
-      "name": "x_crystal_spacegroup",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Symmetry allowed directions.",
-      "dtypeStr": "i",
-      "name": "x_crystal_symmetry_allowed_directions",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_symmetry"
-      ]
-    }, {
-      "description": "CPU time used for calculating symmetry.",
-      "dtypeStr": "f",
-      "name": "x_crystal_symmetry_intscreen_tcpu",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_symmetry"
-      ]
-    }, {
-      "description": "Elapsed time used for calculating symmetry.",
-      "dtypeStr": "f",
-      "name": "x_crystal_symmetry_intscreen_telapse",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_symmetry"
-      ]
-    }, {
-      "description": "Time used for calculating symmetry.",
-      "dtypeStr": "f",
-      "name": "x_crystal_symmetry_tcpu",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_symmetry"
-      ]
-    }, {
-      "description": "Time used for calculating symmetry.",
-      "dtypeStr": "f",
-      "name": "x_crystal_symmetry_telapse",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_symmetry"
-      ]
-    }, {
-      "description": "ET+PV-TS: AU/CELL",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_c1_aucell",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "ET+PV-TS: EV/CELL",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_c1_ev",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "ET+PV-TS : KJ/MOL",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_c1_kjmol",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "EL+E0+ET+PV-TS: AU/CELL",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_c2_aucell",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "EL+E0+ET+PV-TS: EV/CELL",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_c2_ev",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "EL+E0+ET+PV-TS: KJ/MOL",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_c2_kjmol",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "ZERO-POINT ENERGY: AU/CELL",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_e0_aucell",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "ZERO-POINT ENERGY: EV/CELL",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_e0_ev",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "ZERO-POINT ENERGY: KJ/MOL",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_e0_kjmol",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "ELECTRONIC ENERGY: AU/CELL",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_el_aucell",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "ELECTRONIC ENERGY: EV/CELL",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_el_ev",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "ELECTRONIC ENERGY: KJ/MOL",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_el_kjmol",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "THERMAL CONTRIBUTION TO THE VIBRATIONAL ENERGY: AU/CELL",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_et_aucell",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "THERMAL CONTRIBUTION TO THE VIBRATIONAL ENERGY: EV/CELL",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_et_ev",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "THERMAL CONTRIBUTION TO THE VIBRATIONAL ENERGY: KJ/MOL",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_et_kjmol",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "AT GIVEN TEMPERATURE AND PRESSURE: (T =  ? K, P =   ? MPA)",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_pressure",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "PRESSURE * VOLUME: AU/CELL",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_pv_aucell",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "PRESSURE * VOLUME: EV/CELL",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_pv_ev",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "PRESSURE * VOLUME: KJ/MOL",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_pv_kjmol",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "AT GIVEN TEMPERATURE AND PRESSURE: (T =  ? K, P =   ? MPA)",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_temperature",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "TEMPERATURE * ENTROPY: AU/CELL",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_ts_aucell",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "TEMPERATURE * ENTROPY: EV/CELL",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_ts_ev",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "TEMPERATURE * ENTROPY: KJ/MOL",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_contrib_ts_kjmol",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic_contrib"
-      ]
-    }, {
-      "description": "OTHER THERMODYNAMIC FUNCTIONS: ENTROPY: J/(MOL*K)",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_entropy_jmolk",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic"
-      ]
-    }, {
-      "description": "OTHER THERMODYNAMIC FUNCTIONS: ENTROPY: mEV/(CELL*K)",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_entropy_mev",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic"
-      ]
-    }, {
-      "description": "OTHER THERMODYNAMIC FUNCTIONS: ENTROPY: mHARTREE/(CELL*K)",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_entropy_mhartree",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic"
-      ]
-    }, {
-      "description": "OTHER THERMODYNAMIC FUNCTIONS: HEAT CAPACITY: J/(MOL*K)",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_heatcapacity_jmolk",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic"
-      ]
-    }, {
-      "description": "OTHER THERMODYNAMIC FUNCTIONS: HEAT CAPACITY: mEV/(CELL*K)",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_heatcapacity_mev",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic"
-      ]
-    }, {
-      "description": "OTHER THERMODYNAMIC FUNCTIONS: HEAT CAPACITY: mHARTREE/(CELL*K)",
-      "dtypeStr": "f",
-      "name": "x_crystal_thermodynamic_heatcapacity_mhartree",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_thermodynamic"
-      ]
-    }, {
-      "description": "SUM TENSOR OF THE VIBRATIONAL CONTRIBUTIONS TO THE STATIC DIELECTRIC TENSOR",
-      "dtypeStr": "f",
-      "name": "x_crystal_vibrational_dielectric_tensor_contrib",
-      "shape": [
-        "n",
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_vibrational"
-      ]
-    }, {
-      "description": "HIGH FREQUENCY DIELECTRIC TENSOR (FROM INPUT)",
-      "dtypeStr": "f",
-      "name": "x_crystal_vibrational_dielectric_tensor_hf",
-      "shape": [
-        "n",
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_vibrational"
-      ]
-    }, {
-      "description": "STATIC DIELECTRIC TENSOR",
-      "dtypeStr": "f",
-      "name": "x_crystal_vibrational_dielectric_tensor_static",
-      "shape": [
-        "n",
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_vibrational"
-      ]
-    }, {
-      "description": "Fu vector",
-      "dtypeStr": "i",
-      "name": "x_crystal_vibrational_fu",
-      "shape": [
-        2
-      ],
-      "superNames": [
-        "x_crystal_section_vibrational"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "i",
-      "name": "x_crystal_vibrational_integer1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "i",
-      "name": "x_crystal_vibrational_integer2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "C",
-      "name": "x_crystal_vibrational_minus",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational"
-      ]
-    }, {
-      "description": "BORN CHARGE VECTOR IN THE BASIS OF NORMAL MODES (UNITS OF e*M_E**(-1/2) ).",
-      "dtypeStr": "f",
-      "name": "x_crystal_vibrational_mode_born_charge_vector",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_vibrational_mode"
-      ]
-    }, {
-      "description": "BORN CHARGE VECTOR IN THE BASIS OF NORMAL MODES (UNITS OF e*M_E**(-1/2) ).",
-      "dtypeStr": "i",
-      "name": "x_crystal_vibrational_mode_number",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational_mode"
-      ]
-    }, {
-      "description": "CARTESIAN AXES SYSTEM",
-      "dtypeStr": "f",
-      "name": "x_crystal_vibrational_mode_tensor",
-      "shape": [
-        "n",
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_vibrational_mode"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_vibrational_mode_value1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational_mode"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_vibrational_mode_value2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational_mode"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_vibrational_mode_value3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational_mode"
-      ]
-    }, {
-      "description": "IRREP",
-      "dtypeStr": "C",
-      "name": "x_crystal_vibrational_modes_lo_irrep",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational_modes_lo"
-      ]
-    }, {
-      "description": "Mode number",
-      "dtypeStr": "i",
-      "name": "x_crystal_vibrational_modes_lo_number",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational_modes_lo"
-      ]
-    }, {
-      "description": "VIBRATIONAL TEMPERATURES (K)",
-      "dtypeStr": "f",
-      "name": "x_crystal_vibrational_modes_lo_temperature",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational_modes_lo"
-      ]
-    }, {
-      "description": "Mode number",
-      "dtypeStr": "C",
-      "name": "x_crystal_vibrational_modes_to_irrep",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational_modes_to"
-      ]
-    }, {
-      "description": "Mode number",
-      "dtypeStr": "i",
-      "name": "x_crystal_vibrational_modes_to_number",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational_modes_to"
-      ]
-    }, {
-      "description": "VIBRATIONAL TEMPERATURES (K)",
-      "dtypeStr": "f",
-      "name": "x_crystal_vibrational_modes_to_temperature",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational_modes_to"
-      ]
-    }, {
-      "description": "Fu",
-      "dtypeStr": "f",
-      "name": "x_crystal_vibrational_multip_fu",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational_multip"
-      ]
-    }, {
-      "description": "IRREP/CLA",
-      "dtypeStr": "C",
-      "name": "x_crystal_vibrational_multip_irrep_cla",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational_multip"
-      ]
-    }, {
-      "description": "MULTIP",
-      "dtypeStr": "i",
-      "name": "x_crystal_vibrational_multip_multip",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational_multip"
-      ]
-    }, {
-      "description": "SYMMETRY ADAPTED DIRECTIONS FOR LONGITUDINAL OPTICAL MODES",
-      "dtypeStr": "f",
-      "name": "x_crystal_vibrational_optical_longitudal_mode_direction",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_vibrational"
-      ]
-    }, {
-      "description": "CLASS",
-      "dtypeStr": "C",
-      "name": "x_crystal_vibrational_symmetry_class",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational_symmetry"
-      ]
-    }, {
-      "description": "GROUP OPERATORS (SEE SYMMOPS KEYWORD)",
-      "dtypeStr": "i",
-      "name": "x_crystal_vibrational_symmetry_group_operators",
-      "shape": [
-        "n"
-      ],
-      "superNames": [
-        "x_crystal_section_vibrational_symmetry"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "C",
-      "name": "x_crystal_vibrational_symmetry_text",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational_symmetry"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "C",
-      "name": "x_crystal_vibrational_text1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "C",
-      "name": "x_crystal_vibrational_text2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational"
-      ]
-    }, {
-      "description": "Temporary storage.",
-      "dtypeStr": "C",
-      "name": "x_crystal_vibrational_text3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_vibrational_value1",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_vibrational_value2",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational"
-      ]
-    }, {
-      "description": "Temporary storage",
-      "dtypeStr": "f",
-      "name": "x_crystal_vibrational_value3",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_vibrational"
-      ]
-    }, {
-      "description": "Simulation cell volume, in cubic angstroms.",
-      "dtypeStr": "f",
-      "name": "x_crystal_volume",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "ZNUC SCFIT  TOTAL HF ENERGY   KINETIC ENERGY   VIRIAL THEOREM ACCURACY. 11.0  12   -1.616362095E+02  1.622491907E+02 -1.996221977E+00  2.6E-06",
-      "dtypeStr": "f",
-      "name": "x_crystal_wavefunctions_atom_accuracy",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_wavefunctions_atom"
-      ]
-    }, {
-      "description": "ZNUC SCFIT  TOTAL HF ENERGY   KINETIC ENERGY   VIRIAL THEOREM ACCURACY. 11.0  12   -1.616362095E+02  1.622491907E+02 -1.996221977E+00  2.6E-06",
-      "dtypeStr": "f",
-      "name": "x_crystal_wavefunctions_atom_kinetic_energy",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_wavefunctions_atom"
-      ]
-    }, {
-      "description": "as in ATOMIC WAVEFUNCTION(S): NUCLEAR CHARGE 11.0  SYMMETRY SPECIES            S    P",
-      "dtypeStr": "f",
-      "name": "x_crystal_wavefunctions_atom_nuclear_charge",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_wavefunctions_atom"
-      ]
-    }, {
-      "description": "as in ATOMIC WAVEFUNCTION(S): NUMBER OF CLOSED SHELLS     S:2    P:1",
-      "dtypeStr": "i",
-      "name": "x_crystal_wavefunctions_atom_number_of_closed_shells_p",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_wavefunctions_atom"
-      ]
-    }, {
-      "description": "as in ATOMIC WAVEFUNCTION(S): NUMBER OF CLOSED SHELLS     S:2    P:1",
-      "dtypeStr": "i",
-      "name": "x_crystal_wavefunctions_atom_number_of_closed_shells_s",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_wavefunctions_atom"
-      ]
-    }, {
-      "description": "as in ATOMIC WAVEFUNCTION(S): NUMBER OF CONTRACTED GTOS   S:4    P:3",
-      "dtypeStr": "i",
-      "name": "x_crystal_wavefunctions_atom_number_of_contracted_p",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_wavefunctions_atom"
-      ]
-    }, {
-      "description": "as in ATOMIC WAVEFUNCTION(S): NUMBER OF CONTRACTED GTOS   S:4    P:3",
-      "dtypeStr": "i",
-      "name": "x_crystal_wavefunctions_atom_number_of_contracted_s",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_wavefunctions_atom"
-      ]
-    }, {
-      "description": "as in ATOMIC WAVEFUNCTION(S): N. ELECTRONS   11.0  NUMBER OF PRIMITIVE GTOS   S:15    P:7",
-      "dtypeStr": "f",
-      "name": "x_crystal_wavefunctions_atom_number_of_electrons",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_wavefunctions_atom"
-      ]
-    }, {
-      "description": "as in ATOMIC WAVEFUNCTION(S): NUMBER OF PRIMITIVE GTOS   S:15    P:7",
-      "dtypeStr": "i",
-      "name": "x_crystal_wavefunctions_atom_number_of_primitive_p",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_wavefunctions_atom"
-      ]
-    }, {
-      "description": "as in ATOMIC WAVEFUNCTION(S): NUMBER OF PRIMITIVE GTOS   S:15    P:7",
-      "dtypeStr": "i",
-      "name": "x_crystal_wavefunctions_atom_number_of_primitive_s",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_wavefunctions_atom"
-      ]
-    }, {
-      "description": "as in ATOMIC WAVEFUNCTION(S): OPEN SHELL OCCUPATION       S:1    P:0",
-      "dtypeStr": "i",
-      "name": "x_crystal_wavefunctions_atom_open_shell_occupation_p",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_wavefunctions_atom"
-      ]
-    }, {
-      "description": "as in ATOMIC WAVEFUNCTION(S): OPEN SHELL OCCUPATION       S:1    P:0",
-      "dtypeStr": "i",
-      "name": "x_crystal_wavefunctions_atom_open_shell_occupation_s",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_wavefunctions_atom"
-      ]
-    }, {
-      "description": "ZNUC SCFIT  TOTAL HF ENERGY   KINETIC ENERGY   VIRIAL THEOREM ACCURACY. 11.0  12   -1.616362095E+02  1.622491907E+02 -1.996221977E+00  2.6E-06",
-      "dtypeStr": "i",
-      "name": "x_crystal_wavefunctions_atom_scfit",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_wavefunctions_atom"
-      ]
-    }, {
-      "description": "ZNUC SCFIT  TOTAL HF ENERGY   KINETIC ENERGY   VIRIAL THEOREM ACCURACY. 11.0  12   -1.616362095E+02  1.622491907E+02 -1.996221977E+00  2.6E-06",
-      "dtypeStr": "f",
-      "name": "x_crystal_wavefunctions_atom_total_hf_energy",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_wavefunctions_atom"
-      ]
-    }, {
-      "description": "ZNUC SCFIT  TOTAL HF ENERGY   KINETIC ENERGY   VIRIAL THEOREM ACCURACY. 11.0  12   -1.616362095E+02  1.622491907E+02 -1.996221977E+00  2.6E-06",
-      "dtypeStr": "f",
-      "name": "x_crystal_wavefunctions_atom_virial_theorem",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_wavefunctions_atom"
-      ]
-    }, {
-      "description": "Pointgroup number name.",
-      "dtypeStr": "C",
-      "name": "x_crystal_pointgroup",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Pointgroup number.",
-      "dtypeStr": "i",
-      "name": "x_crystal_pointgroup_number",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Pointgroup number 2.",
-      "dtypeStr": "i",
-      "name": "x_crystal_pointgroup_number2",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Spacegroup corresponding to the pointgroup.",
-      "dtypeStr": "C",
-      "name": "x_crystal_pointgroup_corresponding_spacegroup",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Input TOLDEE",
-      "dtypeStr": "i",
-      "name": "x_crystal_input_toldee",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_input"
-      ]
-    }, {
-      "description": "TOLDEE info",
-      "dtypeStr": "f",
-      "name": "x_crystal_info_toldee",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_info"
-      ]
-    }, {
-      "description": "ZNUC SCFIT  TOTAL HF ENERGY   KINETIC ENERGY   VIRIAL THEOREM ACCURACY. 11.0  12   -1.616362095E+02  1.622491907E+02 -1.996221977E+00  2.6E-06",
-      "dtypeStr": "f",
-      "name": "x_crystal_wavefunctions_atom_znuc",
-      "shape": [],
-      "superNames": [
-        "x_crystal_section_wavefunctions_atom"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/dftb_plus.nomadmetainfo.json b/gulpparser/nomad_meta_info/dftb_plus.nomadmetainfo.json
deleted file mode 100644
index b1a8e14db516912fc4ffaa653bf909ab0ef112db..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/dftb_plus.nomadmetainfo.json
+++ /dev/null
@@ -1,104 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "metainfo for the dftb plus parser. All names are expected to start with dftbp",
-  "dependencies": [ {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }, {
-      "relativePath": "common.nomadmetainfo.json"
-    }],
-  "metaInfos": [{
-    "description": "-",
-    "name": "atom",
-    "superNames": ["settings_atom_in_molecule"],
-    "repeats": true,
-    "dtypeStr": "i",
-    "shape": []
-   },{
-    "description": "-",
-    "repeats": true,
-    "name": "x_dftbp_atom_positions_X",
-    "superNames": ["section_system"],
-    "dtypeStr": "f",
-    "shape": []
-   },{
-    "description": "-",
-    "repeats": true,
-    "name": "x_dftbp_charge",
-    "superNames": ["section_molecule_type"],
-    "dtypeStr": "f",
-    "shape": []
-   },{
-    "description": "-",
-    "repeats": true,
-    "name": "x_dftbp_eigenvalues_values",
-    "superNames": ["section_eigenvalues"],
-    "dtypeStr": "f",
-    "shape": []
-   },{
-    "description": "-",
-    "repeats": true,
-    "name": "x_dftbp_eigenvalues_occupation",
-    "superNames": ["section_eigenvalues"],
-    "dtypeStr": "f",
-    "shape": []
-   },{
-    "description": "-",
-    "repeats": true,
-    "name": "x_dftbp_atom_positions_Y",
-    "superNames": ["section_system"],
-    "dtypeStr": "f",
-    "shape": []
-   },{
-    "description": "-",
-    "repeats": true,
-    "name": "x_dftbp_atom_positions_Z",
-    "superNames": ["section_system"],
-    "dtypeStr": "f",
-    "shape": []
-   },{
-    "description": "-",
-    "repeats": true,
-    "name": "x_dftbp_atom_forces_X",
-    "superNames": ["section_single_configuration_calculation"],
-    "dtypeStr": "f",
-    "shape": []
-   },{
-    "description": "-",
-    "repeats": true,
-    "name": "x_dftbp_atom_forces_Y",
-    "superNames": ["section_single_configuration_calculation"],
-    "dtypeStr": "f",
-    "shape": []
-   },{
-    "description": "-",
-    "name": "x_dftbp_atom_forces_Z",
-    "repeats": true,
-    "superNames": ["section_single_configuration_calculation"],
-    "dtypeStr": "f",
-    "shape": []
-   },{
-    "description": "-",
-    "name": "x_dftbp_force_max",
-    "superNames": ["section_single_configuration_calculation"],
-    "dtypeStr": "f",
-    "shape": []
-   },{
-    "description": "-",
-    "name": "x_dftbp_force_max_mov",
-    "superNames": ["section_single_configuration_calculation"],
-    "dtypeStr": "f",
-    "shape": []
-   },{
-    "description": "-",
-    "name": "energy_total",
-    "superNames": ["section_single_configuration_calculation", "energy_total_potential"],
-    "dtypeStr": "f",
-    "shape": []
-   }, {
-    "description": "-",
-    "name": "energy_free",
-    "superNames": ["section_single_configuration_calculation", "energy_total_potential"],
-    "dtypeStr": "f",
-    "shape": []
-   }]
-}
diff --git a/gulpparser/nomad_meta_info/dl_poly.nomadmetainfo.json b/gulpparser/nomad_meta_info/dl_poly.nomadmetainfo.json
deleted file mode 100644
index 2d1d1cc1522bfaaaa5e8c4cda7dd4410e86be345..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/dl_poly.nomadmetainfo.json
+++ /dev/null
@@ -1,146 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the EP parser, all names are expected to start with x_dl_poly_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "MD barostat target pressure.",
-      "dtypeStr": "f",
-      "name": "x_dl_poly_barostat_target_pressure",
-      "shape": [],
-      "superNames": [
-        "settings_barostat"
-      ],
-      "units": "Pa"
-    }, {
-      "description": "MD barostat relaxation time.",
-      "dtypeStr": "f",
-      "name": "x_dl_poly_barostat_tau",
-      "shape": [],
-      "superNames": [
-        "settings_barostat"
-      ],
-      "units": "s"
-    }, {
-      "description": "MD integration time step.",
-      "dtypeStr": "f",
-      "name": "x_dl_poly_integrator_dt",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ],
-      "units": "s"
-    }, {
-      "description": "MD integrator type, valid values are defined in the integrator_type wiki page.",
-      "dtypeStr": "C",
-      "name": "x_dl_poly_integrator_type",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "Number of molecular types in topology",
-      "dtypeStr": "i",
-      "name": "x_dl_poly_md_molecular_types",
-      "superNames": [
-        "x_dl_poly_section_md_topology"
-      ]
-    }, {
-      "description": "Molecule type id",
-      "dtypeStr": "i",
-      "name": "x_dl_poly_md_molecule_type_id",
-      "superNames": [
-        "x_dl_poly_section_md_molecule_type"
-      ]
-    }, {
-      "description": "Molecule type name",
-      "dtypeStr": "C",
-      "name": "x_dl_poly_md_molecule_type_name",
-      "superNames": [
-        "x_dl_poly_section_md_molecule_type"
-      ]
-    }, {
-      "description": "Number of requested MD integration time steps.",
-      "dtypeStr": "f",
-      "name": "x_dl_poly_number_of_steps_requested",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "Program version date",
-      "dtypeStr": "C",
-      "name": "x_dl_poly_program_version_date",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Section to store molecule type information",
-      "kindStr": "type_section",
-      "name": "x_dl_poly_section_md_molecule_type",
-      "superNames": [
-        "x_dl_poly_section_md_topology"
-      ]
-    }, {
-      "description": "Section modelling the MD topology",
-      "kindStr": "type_section",
-      "name": "x_dl_poly_section_md_topology",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "MD equilibration step number",
-      "dtypeStr": "i",
-      "name": "x_dl_poly_step_number_equilibration",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "MD total step number",
-      "dtypeStr": "i",
-      "name": "x_dl_poly_step_number",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Simulation run title",
-      "dtypeStr": "C",
-      "name": "x_dl_poly_system_description",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "MD thermostat target temperature.",
-      "dtypeStr": "f",
-      "name": "x_dl_poly_thermostat_target_temperature",
-      "shape": [],
-      "superNames": [
-        "settings_thermostat"
-      ],
-      "units": "K"
-    }, {
-      "description": "MD thermostat relaxation time.",
-      "dtypeStr": "f",
-      "name": "x_dl_poly_thermostat_tau",
-      "shape": [],
-      "superNames": [
-        "settings_thermostat"
-      ],
-      "units": "s"
-    }, {
-      "description": "Thermostat coupling temperature",
-      "dtypeStr": "f",
-      "name": "x_dl_poly_thermostat_temperature",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/dmol3.nomadmetainfo.json b/gulpparser/nomad_meta_info/dmol3.nomadmetainfo.json
deleted file mode 100644
index 6c8e4ba492b63c73e8a90887dc6b93bf27de01f1..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/dmol3.nomadmetainfo.json
+++ /dev/null
@@ -1,461 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the gaussian parser, all names are expected to start with gaussian",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "dmol3 aux density",
-      "dtypeStr": "C",
-      "name": "dmol3_aux_density",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 aux parition",
-      "dtypeStr": "i",
-      "name": "dmol3_aux_partition",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 basis name",
-      "dtypeStr": "C",
-      "name": "dmol3_basis_name",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 binding energy at every SCF",
-      "dtypeStr": "f",
-      "name": "dmol3_binding_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "dmol3 calculation type",
-      "dtypeStr": "C",
-      "name": "dmol3_calculation_type",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 system charge",
-      "dtypeStr": "f",
-      "name": "dmol3_charge",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 convergence at every SCF",
-      "dtypeStr": "f",
-      "name": "dmol3_convergence_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "Single eigenvalue",
-      "dtypeStr": "f",
-      "name": "dmol3_eigenvalue_eigenvalue",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_eigenvalues"
-      ],
-      "units": "J"
-    }, {
-      "description": "Occupation of single eigenfunction",
-      "dtypeStr": "f",
-      "name": "dmol3_eigenvalue_occupation",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "dmol3 Electrostatic_Moments",
-      "dtypeStr": "C",
-      "name": "dmol3_electrostatic_moments",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 functional name",
-      "dtypeStr": "C",
-      "name": "dmol3_functional_name",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "labels of atom",
-      "dtypeStr": "C",
-      "name": "dmol3_geometry_atom_labels",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "x component of atomic position",
-      "dtypeStr": "f",
-      "name": "dmol3_geometry_atom_positions_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "y component of atomic position",
-      "dtypeStr": "f",
-      "name": "dmol3_geometry_atom_positions_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "z component of atomic position",
-      "dtypeStr": "f",
-      "name": "dmol3_geometry_atom_positions_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "dmol3 Hirshfeld_Analysis",
-      "dtypeStr": "C",
-      "name": "dmol3_hirshfeld_analysis",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Hirshfeld Population Analysis",
-      "dtypeStr": "f",
-      "name": "dmol3_hirshfeld_population",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "dmol3_section_hirshfeld_population"
-      ]
-    }, {
-      "description": "dmol3 integration grid",
-      "dtypeStr": "C",
-      "name": "dmol3_integration_grid",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 Kpoints",
-      "dtypeStr": "C",
-      "name": "dmol3_kpoints",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 Mulliken_Analysis",
-      "dtypeStr": "C",
-      "name": "dmol3_mulliken_analysis",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Mulliken Population Analysis",
-      "dtypeStr": "f",
-      "name": "dmol3_mulliken_population",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "dmol3_section_mulliken_population"
-      ]
-    }, {
-      "description": "dmol3 Nuclear_EFG",
-      "dtypeStr": "C",
-      "name": "dmol3_nuclear_efg",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 iteration number at every SCF",
-      "dtypeStr": "i",
-      "name": "dmol3_number_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "dmol3 Occupation name",
-      "dtypeStr": "C",
-      "name": "dmol3_occupation_name",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 Occupation width",
-      "dtypeStr": "f",
-      "name": "dmol3_occupation_width",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 OPT_Coordinate_System",
-      "dtypeStr": "C",
-      "name": "dmol3_opt_coordinate_system",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 OPT_Displacement_Convergence",
-      "dtypeStr": "f",
-      "name": "dmol3_opt_displacement_convergence",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 OPT_Energy_Convergence",
-      "dtypeStr": "f",
-      "name": "dmol3_opt_energy_convergence",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 OPT_Gdiis",
-      "dtypeStr": "C",
-      "name": "dmol3_opt_gdiis",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 OPT_Gradient_Convergence",
-      "dtypeStr": "f",
-      "name": "dmol3_opt_gradient_convergence",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 OPT_Hessian_Project",
-      "dtypeStr": "C",
-      "name": "dmol3_opt_hessian_project",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 OPT_Iterations",
-      "dtypeStr": "i",
-      "name": "dmol3_opt_iterations",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 OPT_Max_Displacement",
-      "dtypeStr": "f",
-      "name": "dmol3_opt_max_displacement",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 OPT_Steep_Tol",
-      "dtypeStr": "f",
-      "name": "dmol3_opt_steep_tol",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 Optical_Absorption",
-      "dtypeStr": "C",
-      "name": "dmol3_optical_absorption",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 Partial_Dos",
-      "dtypeStr": "C",
-      "name": "dmol3_partial_dos",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 compilation date",
-      "dtypeStr": "C",
-      "name": "dmol3_program_compilation_date",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "dmol compilation date",
-      "dtypeStr": "C",
-      "name": "dmol3_program_compilation_time",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "dmol3 pseudopotential name",
-      "dtypeStr": "C",
-      "name": "dmol3_pseudopotential_name",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 atom R_cut",
-      "dtypeStr": "f",
-      "name": "dmol3_rcut",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 SCF_Charge_Mixing",
-      "dtypeStr": "f",
-      "name": "dmol3_scf_charge_mixing",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 SCF_Density_Convergence",
-      "dtypeStr": "f",
-      "name": "dmol3_scf_density_convergence",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 SCF_DIIS name",
-      "dtypeStr": "C",
-      "name": "dmol3_scf_diis_name",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 SCF_DIIS number",
-      "dtypeStr": "f",
-      "name": "dmol3_scf_diis_number",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 SCF_Direct",
-      "dtypeStr": "C",
-      "name": "dmol3_scf_direct",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 SCF_Iterations",
-      "dtypeStr": "i",
-      "name": "dmol3_scf_iterations",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 SCF_Number_Bad_Steps",
-      "dtypeStr": "i",
-      "name": "dmol3_scf_number_bad_steps",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 SCF_Restart",
-      "dtypeStr": "C",
-      "name": "dmol3_scf_restart",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 SCF_Spin_Mixing",
-      "dtypeStr": "f",
-      "name": "dmol3_scf_spin_mixing",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Hirshfeld Population Analysis Section",
-      "kindStr": "type_section",
-      "name": "dmol3_section_hirshfeld_population",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Mulliken Population Analysis Section",
-      "kindStr": "type_section",
-      "name": "dmol3_section_mulliken_population",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "dmol3 spin polarization",
-      "dtypeStr": "C",
-      "name": "dmol3_spin_polarization",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 number of unpaired electrons",
-      "dtypeStr": "i",
-      "name": "dmol3_spin",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 sysmmetry",
-      "dtypeStr": "C",
-      "name": "dmol3_symmetry",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "dmol3 time at every SCF",
-      "dtypeStr": "f",
-      "name": "dmol3_time_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/elastic.nomadmetainfo.json b/gulpparser/nomad_meta_info/elastic.nomadmetainfo.json
deleted file mode 100644
index a3e4f320cf7f68f1fc9137a4c40fd97c2efd1efe..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/elastic.nomadmetainfo.json
+++ /dev/null
@@ -1,275 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the elastic parser, all names are expected to start with x_elastic",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "Order of the elastic constant",
-      "dtypeStr": "i",
-      "name": "x_elastic_elastic_constant_order",
-      "shape": [],
-      "superNames": [
-        "section_method" ]
-    }, {
-      "description": "section collecting the data of the strain diagrams",
-      "kindStr": "type_section",
-      "name": "x_elastic_section_strain_diagrams",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "section collecting the fitting parameters used to calculate the elastic constants",
-      "kindStr": "type_section",
-      "name": "x_elastic_section_fitting_parameters",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "number of deformed structures equally spaced in strain, which are generated between the maximum negative strain and the maximum positive one",
-      "dtypeStr": "i",
-      "name": "x_elastic_number_of_deformations",
-      "shape": [],
-      "superNames": [
-        "section_method" ]
-    }, {
-      "description": "Values of the energy(units:J)/d2E(units:Pa)/cross-validation (depending on the value of x_elastic_strain_diagram_type)",
-      "dtypeStr": "f",
-      "name": "x_elastic_strain_diagram_values",
-      "shape": [
-        "x_elastic_number_of_deformations",
-        "x_elastic_strain_diagram_number_of_eta"
-      ],
-      "superNames": [
-        "x_elastic_section_strain_diagrams" ]
-    }, {
-      "description": "eta values used to calculate the elastic constants",
-      "dtypeStr": "f",
-      "name": "x_elastic_fitting_parameters_eta",
-      "shape": ["x_elastic_number_of_deformations"],
-      "superNames": [
-        "x_elastic_section_fitting_parameters" ]
-    }, {
-      "description": "polinomial order used to fit the Energy vs. volume curve and to calculate the elastic constants",
-      "dtypeStr": "i",
-      "name": "x_elastic_fitting_parameters_polinomial_order",
-      "shape": ["x_elastic_number_of_deformations"],
-      "superNames": [
-        "x_elastic_section_fitting_parameters" ]
-    }, {
-      "description": "eta values used the strain diagrams",
-      "dtypeStr": "f",
-      "name": "x_elastic_strain_diagram_eta_values",
-      "shape": [
-        "x_elastic_number_of_deformations",
-        "x_elastic_strain_diagram_number_of_eta"
-      ],
-      "superNames": [
-        "x_elastic_section_strain_diagrams" ]
-    }, {
-      "description": "Number of strain values used in the strain diagram",
-      "dtypeStr": "i",
-      "name": "x_elastic_strain_diagram_number_of_eta",
-      "shape": [],
-      "superNames": [
-        "x_elastic_section_strain_diagrams" ]
-    }, {
-      "description": "Kind of strain diagram. Possible values are: energy; cross-validation (cross-validation error); d2E (second derivative of the energy wrt the strain)",
-      "dtypeStr": "C",
-      "name": "x_elastic_strain_diagram_type",
-      "shape": [],
-      "superNames": [
-        "x_elastic_section_strain_diagrams" ]
-    }, {
-      "description": "Order of the polinomial fit",
-      "dtypeStr": "i",
-      "name": "x_elastic_strain_diagram_polinomial_fit_order",
-      "shape": [],
-      "superNames": [
-        "x_elastic_section_strain_diagrams" ]
-    }, {
-      "description": "Symmetry of the second-order elastic constant matrix in Voigt notation",
-      "dtypeStr": "C",
-      "name": "x_elastic_2nd_order_constants_notation_matrix",
-      "shape": [6,6],
-      "superNames": [
-        "section_single_configuration_calculation" ]
-    }, {
-      "description": "2nd order elastic constant (stiffness) matrix in GPa",
-      "dtypeStr": "f",
-      "name": "x_elastic_2nd_order_constants_matrix",
-      "shape": [6,6],
-      "superNames": [
-        "section_single_configuration_calculation" ],
-      "units": "Pa"
-    },  {
-      "description": "3rd order elastic constant (stiffness) matrix in GPa",
-      "dtypeStr": "f",
-      "name": "x_elastic_3rd_order_constants_matrix",
-      "shape": [6,6,6],
-      "superNames": [
-        "section_single_configuration_calculation" ],
-      "units": "Pa"
-    },{
-      "description": "Elastic compliance matrix in 1/GPa",
-      "dtypeStr": "f",
-      "name": "x_elastic_2nd_order_constants_compliance_matrix",
-      "shape": [6,6],
-      "superNames": [
-        "section_single_configuration_calculation" ],
-      "units": "Pa_1"
-    }, {
-      "description": "Voigt bulk modulus",
-      "dtypeStr": "f",
-      "name": "x_elastic_Voigt_bulk_modulus",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation" ],
-      "units": "Pa"
-    }, {
-      "description": "Voigt shear modulus",
-      "dtypeStr": "f",
-      "name": "x_elastic_Voigt_shear_modulus",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation" ],
-      "units": "Pa"
-    }, {
-      "description": "Reuss bulk modulus",
-      "dtypeStr": "f",
-      "name": "x_elastic_Reuss_bulk_modulus",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation" ],
-      "units": "Pa"
-    }, {
-      "description": "Reuss shear modulus",
-      "dtypeStr": "f",
-      "name": "x_elastic_Reuss_shear_modulus",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation" ],
-      "units": "Pa"
-    }, {
-      "description": "Hill bulk modulus",
-      "dtypeStr": "f",
-      "name": "x_elastic_Hill_bulk_modulus",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation" ],
-      "units": "Pa"
-    }, {
-      "description": "Hill shear modulus",
-      "dtypeStr": "f",
-      "name": "x_elastic_Hill_shear_modulus",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation" ],
-      "units": "Pa"
-    }, {
-      "description": "Voigt Young modulus",
-      "dtypeStr": "f",
-      "name": "x_elastic_Voigt_Young_modulus",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation" ],
-      "units": "Pa"
-    }, {
-      "description": "Voigt Poisson ratio",
-      "dtypeStr": "f",
-      "name": "x_elastic_Voigt_Poisson_ratio",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation" ]
-    }, {
-      "description": "Reuss Young modulus",
-      "dtypeStr": "f",
-      "name": "x_elastic_Reuss_Young_modulus",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation" ],
-      "units": "Pa"
-    }, {
-      "description": "Reuss Poisson ratio",
-      "dtypeStr": "f",
-      "name": "x_elastic_Reuss_Poisson_ratio",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation" ]
-    }, {
-      "description": "Hill Young modulus",
-      "dtypeStr": "f",
-      "name": "x_elastic_Hill_Young_modulus",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation" ],
-      "units": "Pa"
-    }, {
-      "description": "Hill Poisson ratio",
-      "dtypeStr": "f",
-      "name": "x_elastic_Hill_Poisson_ratio",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation" ]
-    }, {
-      "description": "Eigemvalues of the stiffness matrix",
-      "dtypeStr": "f",
-      "name": "x_elastic_eigenvalues",
-      "shape": [6],
-      "superNames": [
-        "section_single_configuration_calculation" ],
-      "units": "Pa"
-    }, {
-      "description": "deformation types",
-      "dtypeStr": "C",
-      "name": "x_elastic_deformation_types",
-      "shape": [
-        "x_elastic_number_of_deformations",6],
-      "superNames": [
-        "section_method" ]
-    }, {
-      "description": "Method of calculation",
-      "dtypeStr": "C",
-      "name": "x_elastic_calculation_method",
-      "shape": [],
-      "superNames": [
-        "section_method" ]
-    }, {
-      "description": "Code used for the calculation of the elastic constants",
-      "dtypeStr": "C",
-      "name": "x_elastic_code",
-      "shape": [],
-      "superNames": [
-        "section_method" ]
-    }, {
-      "description": "Space-group number of the system",
-      "dtypeStr": "i",
-      "name": "x_elastic_space_group_number",
-      "shape": [],
-      "superNames": [
-        "section_system" ]
-    }, {
-      "description": "Volume of the equilibrium unit cell",
-      "dtypeStr": "f",
-      "name": "x_elastic_unit_cell_volume",
-      "shape": [],
-      "superNames": [
-        "section_system" ]
-    }, {
-      "description": "Maximum lagrangian strain used to calculate the elastic constants",
-      "dtypeStr": "f",
-      "name": "x_elastic_max_lagrangian_strain",
-      "shape": [],
-      "superNames": [
-        "section_method" ]
-    }, {
-      "description": "Number of distorted structures used to calculate the elastic constants",
-      "dtypeStr": "i",
-      "name": "x_elastic_number_of_distorted_structures",
-      "shape": [],
-      "superNames": [
-        "section_method" ]
-   }]
-}
diff --git a/gulpparser/nomad_meta_info/elk.nomadmetainfo.json b/gulpparser/nomad_meta_info/elk.nomadmetainfo.json
deleted file mode 100644
index 6d42efb73894d1bb9c1ed7c43098925803d30730..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/elk.nomadmetainfo.json
+++ /dev/null
@@ -1,702 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the elk parser, all names are expected to start with x_elk",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "Brillouin zone volume",
-      "dtypeStr": "f",
-      "name": "x_elk_brillouin_zone_volume",
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m^-3"
-    },  {
-      "description": "x component of lattice vector",
-      "dtypeStr": "f",
-      "name": "x_elk_geometry_lattice_vector_x",
-      "shape": [],
-      "superNames": [
-        "x_elk_section_lattice_vectors"
-      ],
-      "units": "m"
-    }, {
-      "description": "y component of lattice vector",
-      "dtypeStr": "f",
-      "name": "x_elk_geometry_lattice_vector_y",
-      "shape": [],
-      "superNames": [
-        "x_elk_section_lattice_vectors"
-      ],
-      "units": "m"
-    }, {
-      "description": "z component of lattice vector",
-      "dtypeStr": "f",
-      "name": "x_elk_geometry_lattice_vector_z",
-      "shape": [],
-      "superNames": [
-        "x_elk_section_lattice_vectors"
-      ],
-      "units": "m"
-    }, {
-      "description": "x component of reciprocal lattice vector",
-      "dtypeStr": "f",
-      "name": "x_elk_geometry_reciprocal_lattice_vector_x",
-      "shape": [],
-      "superNames": [
-        "x_elk_section_reciprocal_lattice_vectors"
-      ],
-      "units": "m^-1"
-    }, {
-      "description": "y component of reciprocal lattice vector",
-      "dtypeStr": "f",
-      "name": "x_elk_geometry_reciprocal_lattice_vector_y",
-      "shape": [],
-      "superNames": [
-        "x_elk_section_reciprocal_lattice_vectors"
-      ],
-      "units": "m^-1"
-    }, {
-      "description": "z component of reciprocal lattice vector",
-      "dtypeStr": "f",
-      "name": "x_elk_geometry_reciprocal_lattice_vector_z",
-      "shape": [],
-      "superNames": [
-        "x_elk_section_reciprocal_lattice_vectors"
-      ],
-      "units": "m^-1"
-    },  {
-      "description": "lattice vectors",
-      "kindStr": "type_section",
-      "name": "x_elk_section_lattice_vectors",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "reciprocal lattice vectors",
-      "kindStr": "type_section",
-      "name": "x_elk_section_reciprocal_lattice_vectors",
-      "superNames": [
-        "section_system"
-      ]
-    },  {
-      "description": "Reciprocal lattice vectors of the simulation cell.",
-      "dtypeStr": "f",
-      "name": "x_elk_simulation_reciprocal_cell",
-      "repeats": false,
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "configuration_core"
-      ],
-      "units": "m"
-    }, {
-      "description": "unit cell volume",
-      "dtypeStr": "f",
-      "name": "x_elk_unit_cell_volume",
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m^3"
-    },  {
-      "description": "labels of atom",
-      "dtypeStr": "C",
-      "name": "x_elk_geometry_atom_labels",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_elk_section_atoms_group"
-      ]
-    },  {
-      "description": "muffin-tin radius",
-      "dtypeStr": "f",
-      "name": "x_elk_muffin_tin_radius",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    },  {
-      "description": "muffin-tin points",
-      "dtypeStr": "i",
-      "name": "x_elk_muffin_tin_points",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },   {
-      "description": "number to identify the atoms of a species",
-      "dtypeStr": "C",
-      "name": "x_elk_geometry_atom_number",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_elk_section_atoms_group"
-      ]
-    },  {
-      "description": "x component of atomic position",
-      "dtypeStr": "f",
-      "name": "x_elk_geometry_atom_positions_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_elk_section_atoms_group"
-      ],
-      "units": "m"
-    }, {
-      "description": "y component of atomic position",
-      "dtypeStr": "f",
-      "name": "x_elk_geometry_atom_positions_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_elk_section_atoms_group"
-      ],
-      "units": "m"
-    }, {
-      "description": "z component of atomic position",
-      "dtypeStr": "f",
-      "name": "x_elk_geometry_atom_positions_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_elk_section_atoms_group"
-      ],
-      "units": "m"
-    }, {
-      "description": "a group of atoms of the same type",
-      "kindStr": "type_section",
-      "name": "x_elk_section_atoms_group",
-      "superNames": [
-        "section_system"
-      ]
-    },   {
-      "description": "number k-points x",
-      "dtypeStr": "i",
-      "name": "x_elk_number_kpoint_x",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "number k-points y",
-      "dtypeStr": "i",
-      "name": "x_elk_number_kpoint_y",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "number k-points z",
-      "dtypeStr": "i",
-      "name": "x_elk_number_kpoint_z",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "number k-points",
-      "dtypeStr": "i",
-      "name": "x_elk_number_kpoints",
-      "superNames": [
-        "section_system"
-      ]
-    },  {
-      "description": "K-points offset x component",
-      "dtypeStr": "f",
-      "name": "x_elk_kpoint_offset_x",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "K-points offset y component",
-      "dtypeStr": "f",
-      "name": "x_elk_kpoint_offset_y",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "K-points offset z component",
-      "dtypeStr": "f",
-      "name": "x_elk_kpoint_offset_z",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Radius MT * Gmax",
-      "dtypeStr": "f",
-      "name": "x_elk_rgkmax",
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "G-vector grid size x",
-      "dtypeStr": "i",
-      "name": "x_elk_gvector_size_x",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "G-vector grid size y",
-      "dtypeStr": "i",
-      "name": "x_elk_gvector_size_y",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "G-vector grid size z",
-      "dtypeStr": "i",
-      "name": "x_elk_gvector_size_z",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "G-vector total",
-      "dtypeStr": "i",
-      "name": "x_elk_gvector_total",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Angular momentum cut-off for the APW functions",
-      "dtypeStr": "i",
-      "name": "x_elk_lmaxapw",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Maximum length of |G+k| for APW functions",
-      "dtypeStr": "f",
-      "name": "x_elk_gkmax",
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m^-1"
-    }, {
-      "description": "Smearing width for KS occupancies",
-      "dtypeStr": "f",
-      "name": "x_elk_smearing_width",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Spin treatment",
-      "dtypeStr": "C",
-      "name": "x_elk_spin_treatment",
-      "superNames": [
-        "x_elk_section_spin"
-      ]
-    },{
-      "description": "section for exciting spin treatment",
-      "kindStr": "type_section",
-      "name": "x_elk_section_spin",
-      "superNames": [
-        "section_system"
-      ]
-    },  {
-      "description": "Total number of local-orbitals",
-      "dtypeStr": "i",
-      "name": "x_elk_lo",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Maximum length of |G|",
-      "dtypeStr": "f",
-      "name": "x_elk_gmaxvr",
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m^-1"
-    }, {
-      "description": "Total number of valence states",
-      "dtypeStr": "i",
-      "name": "x_elk_valence_states",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Total number of core states",
-      "dtypeStr": "i",
-      "name": "x_elk_core_states",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Number of empty states",
-      "dtypeStr": "i",
-      "name": "x_elk_empty_states",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Effective Wigner radius",
-      "dtypeStr": "f",
-      "name": "x_elk_wigner_radius",
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "index for elk functional",
-      "kindStr": "type_section",
-      "name": "x_elk_section_xc",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "index for elk functional",
-      "dtypeStr": "i",
-      "name": "x_elk_xc_functional",
-      "superNames": [
-        "x_elk_section_xc"
-      ]
-    }, {
-      "description": "Electronic charge",
-      "dtypeStr": "f",
-      "name": "x_elk_electronic_charge",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Valence charge",
-      "dtypeStr": "f",
-      "name": "x_elk_valence_charge",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Nuclear charge",
-      "dtypeStr": "f",
-      "name": "x_elk_nuclear_charge",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Core charge",
-      "dtypeStr": "f",
-      "name": "x_elk_core_charge",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Core charge scf iteration",
-      "dtypeStr": "f",
-      "name": "x_elk_core_charge_scf_iteration",
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "Core charge final",
-      "dtypeStr": "f",
-      "name": "x_elk_core_charge_final",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Valence charge scf iteration",
-      "dtypeStr": "f",
-      "name": "x_elk_valence_charge_scf_iteration",
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "Valence charge final",
-      "dtypeStr": "f",
-      "name": "x_elk_valence_charge_final",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Interstitial charge scf iteration",
-      "dtypeStr": "f",
-      "name": "x_elk_interstitial_charge_scf_iteration",
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "Interstitial charge final",
-      "dtypeStr": "f",
-      "name": "x_elk_interstitial_charge_final",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Fermi energy",
-      "dtypeStr": "f",
-      "name": "x_elk_fermi_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Fermi energy final",
-      "dtypeStr": "f",
-      "name": "x_elk_fermi_energy",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Core-electron kinetic energy",
-      "dtypeStr": "f",
-      "name": "x_elk_core_electron_kinetic_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Core-electron kinetic energy final",
-      "dtypeStr": "f",
-      "name": "x_elk_core_electron_kinetic_energy",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Coulomb energy",
-      "dtypeStr": "f",
-      "name": "x_elk_coulomb_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Coulomb energy final",
-      "dtypeStr": "f",
-      "name": "x_elk_coulomb_energy",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Coulomb potential energy",
-      "dtypeStr": "f",
-      "name": "x_elk_coulomb_potential_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Coulomb potential energy final",
-      "dtypeStr": "f",
-      "name": "x_elk_coulomb_potential_energy",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Nuclear-nuclear energy",
-      "dtypeStr": "f",
-      "name": "x_elk_nuclear_nuclear_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Nuclear-nuclear energy final",
-      "dtypeStr": "f",
-      "name": "x_elk_nuclear_nuclear_energy",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Electron-nuclear energy",
-      "dtypeStr": "f",
-      "name": "x_elk_electron_nuclear_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Electron-nuclear energy final",
-      "dtypeStr": "f",
-      "name": "x_elk_electron_nuclear_energy",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Hartree energy",
-      "dtypeStr": "f",
-      "name": "x_elk_hartree_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Hartree energy final",
-      "dtypeStr": "f",
-      "name": "x_elk_hartree_energy",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Madelung energy",
-      "dtypeStr": "f",
-      "name": "x_elk_madelung_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Madelung energy final",
-      "dtypeStr": "f",
-      "name": "x_elk_madelung_energy",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Exchange energy",
-      "dtypeStr": "f",
-      "name": "x_elk_exchange_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Exchange energy final",
-      "dtypeStr": "f",
-      "name": "x_elk_exchange_energy",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Correlation energy",
-      "dtypeStr": "f",
-      "name": "x_elk_correlation_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Correlation energy final",
-      "dtypeStr": "f",
-      "name": "x_elk_correlation_energy",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Electron entropic energy",
-      "dtypeStr": "f",
-      "name": "x_elk_electron_entropic_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Electron entropic energy final",
-      "dtypeStr": "f",
-      "name": "x_elk_electron_entropic_energy",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "DOS at Fermi energy",
-      "dtypeStr": "f",
-      "name": "x_elk_dos_fermi_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "J^-1"
-    }, {
-      "description": "DOS at Fermi energy",
-      "dtypeStr": "f",
-      "name": "x_elk_dos_fermi",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "J^-1"
-    }, {
-      "description": "Estimated fundamental direct gap",
-      "dtypeStr": "f",
-      "name": "x_elk_direct_gap_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Estimated fundamental direct gap final",
-      "dtypeStr": "f",
-      "name": "x_elk_direct_gap",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Estimated fundamental indirect gap",
-      "dtypeStr": "f",
-      "name": "x_elk_indirect_gap_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Estimated fundamental indirect gap final",
-      "dtypeStr": "f",
-      "name": "x_elk_indirect_gap",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/exciting.nomadmetainfo.json b/gulpparser/nomad_meta_info/exciting.nomadmetainfo.json
deleted file mode 100644
index 309e5791f7353dad54dcb19309ff9eb8ea70b5be..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/exciting.nomadmetainfo.json
+++ /dev/null
@@ -1,1432 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the exciting parser, all names are expected to start with exciting",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "Forces acting on the atoms.",
-      "dtypeStr": "f",
-      "name": "x_exciting_atom_forces",
-      "repeats": true,
-      "shape": [
-        "x_exciting_number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "N"
-    },{
-      "description": "IBS correction to the Force acting on the atoms.",
-      "dtypeStr": "f",
-      "name": "x_exciting_atom_IBS_forces",
-      "shape": ["x_exciting_number_of_atoms",3],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "N"
-    },{
-      "description": "Geometry optimization method",
-      "dtypeStr": "C",
-      "name": "x_exciting_geometry_optimization_method",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Geometry optimization step",
-      "dtypeStr": "i",
-      "name": "x_exciting_geometry_optimization_step",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "core correction to the Force acting on the atoms.",
-      "dtypeStr": "f",
-      "name": "x_exciting_atom_core_forces",
-      "shape": ["x_exciting_number_of_atoms",3],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "N"
-    },{
-      "description": "HF correction to the Force acting on the atoms.",
-      "dtypeStr": "f",
-      "name": "x_exciting_atom_HF_forces",
-      "shape": ["x_exciting_number_of_atoms",3],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "N"
-    },{
-      "description": "x-component of the IBS correction to the Force acting on the atoms.",
-      "dtypeStr": "f",
-      "name": "x_exciting_atom_IBS_forces_x",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "y-component of the IBS correction to the Force acting on the atoms.",
-      "dtypeStr": "f",
-      "name": "x_exciting_atom_IBS_forces_y",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "z-component of the IBS correction to the Force acting on the atoms.",
-      "dtypeStr": "f",
-      "name": "x_exciting_atom_IBS_forces_z",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "x-component of the core correction to the Force acting on the atoms.",
-      "dtypeStr": "f",
-      "name": "x_exciting_atom_core_forces_x",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "y-component of the core correction to the Force acting on the atoms.",
-      "dtypeStr": "f",
-      "name": "x_exciting_atom_core_forces_y",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "z-component of the core correction to the Force acting on the atoms.",
-      "dtypeStr": "f",
-      "name": "x_exciting_atom_core_forces_z",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "x-component of the HF Force acting on the atoms.",
-      "dtypeStr": "f",
-      "name": "x_exciting_atom_HF_forces_x",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "y-component of the HF Force acting on the atoms.",
-      "dtypeStr": "f",
-      "name": "x_exciting_atom_HF_forces_y",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "z-component of the HF Force acting on the atoms.",
-      "dtypeStr": "f",
-      "name": "x_exciting_atom_HF_forces_z",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "x-component of the Force acting on the atoms.",
-      "dtypeStr": "f",
-      "name": "x_exciting_atom_forces_x",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "y-component of the Force acting on the atoms.",
-      "dtypeStr": "f",
-      "name": "x_exciting_atom_forces_y",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "z-component of the Force acting on the atoms.",
-      "dtypeStr": "f",
-      "name": "x_exciting_atom_forces_z",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "number of vertices along the kpoint path used for the bandstructure plot",
-      "dtypeStr": "i",
-      "name": "x_exciting_band_number_of_vertices",
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_bandstructure"
-      ]
-    }, {
-      "description": "number of points along the kpoint path used for the bandstructure plot",
-      "dtypeStr": "i",
-      "name": "x_exciting_band_number_of_kpoints",
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_bandstructure"
-      ]
-    }, {
-      "description": "labels of the vertices along the kpoint path used for the bandstructure plot",
-      "dtypeStr": "C",
-      "name": "x_exciting_band_vertex_labels",
-      "shape": ["x_exciting_band_number_of_vertices"],
-      "superNames": [
-        "x_exciting_section_bandstructure"
-      ]
-    }, {
-      "description": "coordinates of the vertices along the kpoint path used for the bandstructure plot",
-      "dtypeStr": "f",
-      "name": "x_exciting_band_vertex_coordinates",
-      "shape": ["x_exciting_band_number_of_vertices",3],
-      "superNames": [
-        "x_exciting_section_bandstructure"
-      ]
-    }, {
-      "description": "String to specify the kind of band structure (either electronic or vibrational).",
-      "dtypeStr": "C",
-      "name": "x_exciting_band_structure_kind",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_bandstructure"
-      ]
-    }, {
-      "description": "number of eigenvalues per k-point",
-      "dtypeStr": "i",
-      "name": "x_exciting_band_number_of_eigenvalues",
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_bandstructure"
-      ]
-    },  {
-      "description": "Fractional coordinates of the k points (in the basis of the reciprocal-lattice vectors) for which the electronic energy are given.",
-      "dtypeStr": "f",
-      "name": "x_exciting_band_k_points",
-      "shape": ["x_exciting_band_number_of_kpoints"],
-      "superNames": [
-        "x_exciting_section_bandstructure"
-      ]
-    }, {
-      "description": "$k$-dependent energies of the electronic band structure.",
-      "dtypeStr": "f",
-      "name": "x_exciting_band_energies",
-      "shape": [
-        "number_of_spin_channels",
-        "x_exciting_band_number_of_kpoints",
-        "x_exciting_band_number_of_eigenvalues"
-      ],
-      "superNames": [
-        "x_exciting_section_bandstructure"
-      ],
-      "units": "J"
-    }, {
-      "description": "Bandstructure energy values",
-      "dtypeStr": "f",
-      "name": "x_exciting_band_value",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_bandstructure"
-      ],
-      "units": "J"
-    }, {
-      "description": "Brillouin zone volume",
-      "dtypeStr": "f",
-      "name": "x_exciting_brillouin_zone_volume",
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m^-3"
-    }, {
-      "description": "exciting charge convergence",
-      "dtypeStr": "f",
-      "name": "x_exciting_charge_convergence_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "Core charge",
-      "dtypeStr": "f",
-      "name": "x_exciting_core_charge",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Core charge",
-      "dtypeStr": "f",
-      "name": "x_exciting_core_charge_initial",
-      "superNames": [
-        "section_system"
-      ],
-      "units": "C"
-    }, {
-      "description": "Core-electron kinetic energy",
-      "dtypeStr": "f",
-      "name": "x_exciting_core_electron_kinetic_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Core-electron kinetic energy final",
-      "dtypeStr": "f",
-      "name": "x_exciting_core_electron_kinetic_energy",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    },{
-      "description": "Core charge",
-      "dtypeStr": "f",
-      "name": "x_exciting_core_charge_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "C"
-    },{
-      "description": "Valence charge",
-      "dtypeStr": "f",
-      "name": "x_exciting_valence_charge_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "C"
-    }, {
-      "description": "Core leakage",
-      "dtypeStr": "f",
-      "name": "x_exciting_core_leakage_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "C"
-    }, {
-      "description": "Core leakage",
-      "dtypeStr": "f",
-      "name": "x_exciting_core_leakage",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "C"
-    }, {
-      "description": "Correlation energy",
-      "dtypeStr": "f",
-      "name": "x_exciting_correlation_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Correlation energy final",
-      "dtypeStr": "f",
-      "name": "x_exciting_correlation_energy",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Coulomb energy",
-      "dtypeStr": "f",
-      "name": "x_exciting_coulomb_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Coulomb energy final",
-      "dtypeStr": "f",
-      "name": "x_exciting_coulomb_energy",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Coulomb potential energy",
-      "dtypeStr": "f",
-      "name": "x_exciting_coulomb_potential_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Coulomb potential energy final",
-      "dtypeStr": "f",
-      "name": "x_exciting_coulomb_potential_energy",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "energy value for a dos point",
-      "dtypeStr": "f",
-      "name": "x_exciting_dos_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "energy_value",
-        "x_exciting_section_dos"
-      ],
-      "units": "J"
-    }, {
-      "description": "DOS at Fermi energy",
-      "dtypeStr": "f",
-      "name": "x_exciting_dos_fermi_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "J^-1"
-    }, {
-      "description": "DOS at Fermi energy",
-      "dtypeStr": "f",
-      "name": "x_exciting_dos_fermi",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "J^-1"
-    }, {
-      "description": "Density of states values",
-      "dtypeStr": "f",
-      "name": "x_exciting_dos_value",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_dos"
-      ],
-      "units": "J^-1"
-    }, {
-      "description": "exciting effective potential convergence",
-      "dtypeStr": "f",
-      "name": "x_exciting_effective_potential_convergence_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    },{
-      "description": "exciting force convergence",
-      "dtypeStr": "f",
-      "name": "x_exciting_force_convergence_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "Effective potential energy",
-      "dtypeStr": "f",
-      "name": "x_exciting_effective_potential_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Effective potential energy final",
-      "dtypeStr": "f",
-      "name": "x_exciting_effective_potential_energy",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Electron-nuclear energy",
-      "dtypeStr": "f",
-      "name": "x_exciting_electron_nuclear_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Electron-nuclear energy final",
-      "dtypeStr": "f",
-      "name": "x_exciting_electron_nuclear_energy",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Electronic charge",
-      "dtypeStr": "f",
-      "name": "x_exciting_electronic_charge",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Number of empty states",
-      "dtypeStr": "i",
-      "name": "x_exciting_empty_states",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "exciting energy convergence",
-      "dtypeStr": "f",
-      "name": "x_exciting_energy_convergence_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "Exchange energy",
-      "dtypeStr": "f",
-      "name": "x_exciting_exchange_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Exchange energy final",
-      "dtypeStr": "f",
-      "name": "x_exciting_exchange_energy",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Fermi energy for Fermi surface",
-      "dtypeStr": "f",
-      "name": "x_exciting_fermi_energy_fermi_surface",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_fermi_surface"
-      ],
-      "units": "J"
-    }, {
-      "description": "Fermi energy",
-      "dtypeStr": "f",
-      "name": "x_exciting_fermi_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Fermi energy final",
-      "dtypeStr": "f",
-      "name": "x_exciting_fermi_energy",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Estimated fundamental gap",
-      "dtypeStr": "f",
-      "name": "x_exciting_gap_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Estimated fundamental gap",
-      "dtypeStr": "f",
-      "name": "x_exciting_gap",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    },{
-      "description": "dummy metadata for debuging purposes",
-      "dtypeStr": "i",
-      "name": "x_exciting_dummy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },{
-      "description": "dummy metadata for debuging purposes",
-      "dtypeStr": "C",
-      "name": "x_exciting_dummy2",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },  {
-      "description": "labels of atom",
-      "dtypeStr": "C",
-      "name": "x_exciting_geometry_atom_labels",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_atoms_group"
-      ]
-    }, {
-      "description": "number to identify the atoms of a species",
-      "dtypeStr": "C",
-      "name": "x_exciting_geometry_atom_number",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_atoms_group"
-      ]
-    },{
-      "description": "number to identify the atoms of a species in the geometry optimization",
-      "dtypeStr": "C",
-      "name": "x_exciting_atom_number",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_atoms_group"
-      ]
-    },  {
-      "description": "labels of atoms in geometry optimization",
-      "dtypeStr": "C",
-      "name": "x_exciting_atom_label",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_atoms_group"
-      ]
-    },  {
-      "description": "number to identify the atoms of a species on which a magnetic field is applied",
-      "dtypeStr": "C",
-      "name": "x_exciting_MT_external_magnetic_field_atom_number",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_atoms_group"
-      ]
-    },  {
-      "description": "Labels of the atoms in the clathrates.",
-      "dtypeStr": "C",
-      "name": "x_exciting_clathrates_atom_labels",
-      "shape": [
-        "number_of_atoms"
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    },  {
-      "description": "Ordered list of the atoms coordinates in the clathrates.",
-      "dtypeStr": "f",
-      "name": "x_exciting_clathrates_atom_coordinates",
-      "shape": [
-        "number_of_atoms",3
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    },  {
-      "description": "It indicates whether the system is a clathrate.",
-      "dtypeStr": "b",
-      "name": "x_exciting_clathrates",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },   {
-      "description": "x component of the force acting on the atom",
-      "dtypeStr": "f",
-      "name": "x_exciting_geometry_atom_forces_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "N"
-    }, {
-      "description": "y component of the force acting on the atom",
-      "dtypeStr": "f",
-      "name": "x_exciting_geometry_atom_forces_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "N"
-    },{
-      "description": "z component of the force acting on the atom",
-      "dtypeStr": "f",
-      "name": "x_exciting_geometry_atom_forces_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "N"
-    },{
-      "description": "If the volume optimization is performed.",
-      "dtypeStr": "b",
-      "name": "x_exciting_volume_optimization",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },  {
-      "description": "x component of atomic position",
-      "dtypeStr": "f",
-      "name": "x_exciting_geometry_atom_positions_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_atoms_group"
-      ]
-    }, {
-      "description": "y component of atomic position",
-      "dtypeStr": "f",
-      "name": "x_exciting_geometry_atom_positions_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_atoms_group"
-      ]
-    }, {
-      "description": "z component of atomic position",
-      "dtypeStr": "f",
-      "name": "x_exciting_geometry_atom_positions_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_atoms_group"
-      ]
-    }, {
-      "description": "x component of the magnetic field",
-      "dtypeStr": "f",
-      "name": "x_exciting_MT_external_magnetic_field_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_atoms_group"
-      ]
-    }, {
-      "description": "y component of the magnetic field",
-      "dtypeStr": "f",
-      "name": "x_exciting_MT_external_magnetic_field_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_atoms_group"
-      ]
-    }, {
-      "description": "z component of the magnetic field",
-      "dtypeStr": "f",
-      "name": "x_exciting_MT_external_magnetic_field_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_atoms_group"
-      ]
-    },  {
-      "description": "x component of lattice vector",
-      "dtypeStr": "f",
-      "name": "x_exciting_geometry_lattice_vector_x",
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_lattice_vectors"
-      ],
-      "units": "m"
-    }, {
-      "description": "y component of lattice vector",
-      "dtypeStr": "f",
-      "name": "x_exciting_geometry_lattice_vector_y",
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_lattice_vectors"
-      ],
-      "units": "m"
-    }, {
-      "description": "z component of lattice vector",
-      "dtypeStr": "f",
-      "name": "x_exciting_geometry_lattice_vector_z",
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_lattice_vectors"
-      ],
-      "units": "m"
-    }, {
-      "description": "x component of reciprocal lattice vector",
-      "dtypeStr": "f",
-      "name": "x_exciting_geometry_reciprocal_lattice_vector_x",
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_reciprocal_lattice_vectors"
-      ],
-      "units": "m^-1"
-    }, {
-      "description": "y component of reciprocal lattice vector",
-      "dtypeStr": "f",
-      "name": "x_exciting_geometry_reciprocal_lattice_vector_y",
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_reciprocal_lattice_vectors"
-      ],
-      "units": "m^-1"
-    }, {
-      "description": "z component of reciprocal lattice vector",
-      "dtypeStr": "f",
-      "name": "x_exciting_geometry_reciprocal_lattice_vector_z",
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_reciprocal_lattice_vectors"
-      ],
-      "units": "m^-1"
-    }, {
-      "description": "Maximum length of |G+k| for APW functions",
-      "dtypeStr": "f",
-      "name": "x_exciting_gkmax",
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m^-1"
-    }, {
-      "description": "Maximum length of |G|",
-      "dtypeStr": "f",
-      "name": "x_exciting_gmaxvr",
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m^-1"
-    }, {
-      "description": "number of points in the mesh to calculate the Fermi surface",
-      "dtypeStr": "i",
-      "name": "x_exciting_grid_fermi_surface",
-      "repeats": true,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_exciting_section_fermi_surface"
-      ]
-    }, {
-      "description": "G-vector grid size x",
-      "dtypeStr": "i",
-      "name": "x_exciting_gvector_size_x",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "G-vector grid size y",
-      "dtypeStr": "i",
-      "name": "x_exciting_gvector_size_y",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "G-vector grid size z",
-      "dtypeStr": "i",
-      "name": "x_exciting_gvector_size_z",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "G-vector total",
-      "dtypeStr": "i",
-      "name": "x_exciting_gvector_total",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Maximum Hamiltonian size",
-      "dtypeStr": "i",
-      "name": "x_exciting_hamiltonian_size",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "time for scf in geometry optimization",
-      "dtypeStr": "f",
-      "name": "x_exciting_geometry_dummy",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Hartree energy",
-      "dtypeStr": "f",
-      "name": "x_exciting_hartree_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    },{
-      "description": "section for geometry optimization",
-      "kindStr": "type_section",
-      "name": "x_exciting_section_geometry_optimization",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Maximum force magnitude in geometry optimization",
-      "dtypeStr": "f",
-      "name": "x_exciting_maximum_force_magnitude",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "N"
-    }, {
-      "description": "Value of threshold for the force modulus as convergence criterion of the geometry_optimization_method used in exciting",
-      "dtypeStr": "f",
-      "name": "x_exciting_geometry_optimization_threshold_force",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "N"
-    }, {
-      "description": "Hartree energy final",
-      "dtypeStr": "f",
-      "name": "x_exciting_hartree_energy",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "exciting IBS force convergence",
-      "dtypeStr": "f",
-      "name": "x_exciting_IBS_force_convergence_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "Interstitial charge",
-      "dtypeStr": "f",
-      "name": "x_exciting_interstitial_charge_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "C"
-    }, {
-      "description": "Interstitial charge",
-      "dtypeStr": "f",
-      "name": "x_exciting_interstitial_charge",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "C"
-    }, {
-      "description": "K-points offset x component",
-      "dtypeStr": "f",
-      "name": "x_exciting_kpoint_offset_x",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "K-points offset y component",
-      "dtypeStr": "f",
-      "name": "x_exciting_kpoint_offset_y",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "K-points offset z component",
-      "dtypeStr": "f",
-      "name": "x_exciting_kpoint_offset_z",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Angular momentum cut-off for the APW functions",
-      "dtypeStr": "i",
-      "name": "x_exciting_lmaxapw",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Total number of local-orbitals",
-      "dtypeStr": "i",
-      "name": "x_exciting_lo",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Madelung energy",
-      "dtypeStr": "f",
-      "name": "x_exciting_madelung_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Madelung energy final",
-      "dtypeStr": "f",
-      "name": "x_exciting_madelung_energy",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "muffin-tin points",
-      "dtypeStr": "i",
-      "name": "x_exciting_muffin_tin_points",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "muffin-tin radius",
-      "dtypeStr": "f",
-      "name": "x_exciting_muffin_tin_radius",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "Nuclear charge",
-      "dtypeStr": "f",
-      "name": "x_exciting_nuclear_charge",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Nuclear-nuclear energy",
-      "dtypeStr": "f",
-      "name": "x_exciting_nuclear_nuclear_energy_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Nuclear-nuclear energy final",
-      "dtypeStr": "f",
-      "name": "x_exciting_nuclear_nuclear_energy",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "number k-points x",
-      "dtypeStr": "i",
-      "name": "x_exciting_number_kpoint_x",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "number k-points y",
-      "dtypeStr": "i",
-      "name": "x_exciting_number_kpoint_y",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "number k-points z",
-      "dtypeStr": "i",
-      "name": "x_exciting_number_kpoint_z",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "number k-points",
-      "dtypeStr": "i",
-      "name": "x_exciting_number_kpoints",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Specifies the threshold for the x_exciting_energy_total_scf_iteration change between two subsequent self-consistent field (SCF) iterations.",
-      "dtypeStr": "f",
-      "name": "x_exciting_scf_threshold_energy_change",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "settings_scf"
-      ],
-      "units": "J"
-    }, {
-      "description": "Specifies the threshold for the x_exciting_effective_potential_convergence between two subsequent self-consistent field (SCF) iterations.",
-      "dtypeStr": "f",
-      "name": "x_exciting_scf_threshold_potential_change_list",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "settings_scf"
-      ],
-      "units": "J"
-    }, {
-      "description": "Specifies the threshold for the x_exciting_effective_potential_convergence between two subsequent self-consistent field (SCF) iterations.",
-      "dtypeStr": "f",
-      "name": "x_exciting_scf_threshold_potential_change",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "settings_scf"
-      ],
-      "units": "J"
-    }, {
-      "description": "Specifies the threshold for the x_exciting_effective_potential_convergence between two subsequent self-consistent field (SCF) iterations.",
-      "dtypeStr": "f",
-      "name": "x_exciting_scf_threshold_charge_change_list",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "settings_scf"
-      ]
-    }, {
-      "description": "Specifies the threshold for the x_exciting_effective_potential_convergence between two subsequent self-consistent field (SCF) iterations.",
-      "dtypeStr": "f",
-      "name": "x_exciting_scf_threshold_charge_change",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "settings_scf"
-      ]
-    }, {
-      "description": "Convergence tolerance for forces (not including IBS contribution) during the SCF run.",
-      "dtypeStr": "f",
-      "name": "x_exciting_scf_threshold_force_change_list",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "settings_scf"
-      ]
-    }, {
-      "description": "Convergence tolerance for forces (not including IBS contribution) during the SCF run",
-      "dtypeStr": "f",
-      "name": "x_exciting_scf_threshold_force_change",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "settings_scf"
-      ]
-    },  {
-      "description": "The number of atoms in the unit cell",
-      "dtypeStr": "i",
-      "name": "x_exciting_number_of_atoms",
-      "shape": [],
-      "superNames": [
-        "section_run",
-        "section_system"
-      ]
-    }, {
-      "description": "Number of bands for fermi surface",
-      "dtypeStr": "i",
-      "name": "x_exciting_number_of_bands_fermi_surface",
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_fermi_surface"
-      ]
-    }, {
-      "description": "Number of mesh points for fermi surface",
-      "dtypeStr": "i",
-      "name": "x_exciting_number_of_mesh_points_fermi_surface",
-      "shape": [],
-      "superNames": [
-        "x_exciting_section_fermi_surface"
-      ]
-    }, {
-      "description": "Origin (in lattice coordinate) of the region where the Fermi surface is calculated",
-      "dtypeStr": "f",
-      "name": "x_exciting_origin_fermi_surface",
-      "repeats": true,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_exciting_section_fermi_surface"
-      ]
-    }, {
-      "description": "Mixing type for potential",
-      "dtypeStr": "C",
-      "name": "x_exciting_potential_mixing",
-      "superNames": [
-        "section_system"
-      ]
-    },{
-      "description": "whether the atomic positions are given in cartesian or vector coordinates",
-      "dtypeStr": "C",
-      "name": "x_exciting_atom_position_format",
-      "superNames": [
-        "x_exciting_section_atoms_group"
-      ]
-    }, {
-      "description": "whether the magnetic field is given in cartesian or vector coordinates",
-      "dtypeStr": "C",
-      "name": "x_exciting_magnetic_field_format",
-      "superNames": [
-        "x_exciting_section_atoms_group"
-      ]
-    },  {
-      "description": "Maximum number of plane-waves",
-      "dtypeStr": "i",
-      "name": "x_exciting_pw",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Radius MT * Gmax",
-      "dtypeStr": "f",
-      "name": "x_exciting_rgkmax",
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "a group of atoms of the same type",
-      "kindStr": "type_section",
-      "name": "x_exciting_section_atoms_group",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "bandstructure values",
-      "kindStr": "type_section",
-      "name": "x_exciting_section_bandstructure",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "dos values",
-      "kindStr": "type_section",
-      "name": "x_exciting_section_dos",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Fermi surface values",
-      "kindStr": "type_section",
-      "name": "x_exciting_section_fermi_surface",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "lattice vectors",
-      "kindStr": "type_section",
-      "name": "x_exciting_section_lattice_vectors",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "reciprocal lattice vectors",
-      "kindStr": "type_section",
-      "name": "x_exciting_section_reciprocal_lattice_vectors",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "section for exciting spin treatment",
-      "kindStr": "type_section",
-      "name": "x_exciting_section_spin",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "index for exciting functional",
-      "kindStr": "type_section",
-      "name": "x_exciting_section_xc",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Reciprocal lattice vectors (in Cartesian coordinates) of the simulation cell. The first index runs over the $x,y,z$ Cartesian coordinates, and the second index runs over the 3 lattice vectors.",
-      "dtypeStr": "f",
-      "name": "x_exciting_simulation_reciprocal_cell",
-      "repeats": false,
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "configuration_core"
-      ],
-      "units": "m"
-    }, {
-      "description": "Smearing scheme for KS occupancies",
-      "dtypeStr": "C",
-      "name": "x_exciting_smearing_type",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Smearing width for KS occupancies",
-      "dtypeStr": "f",
-      "name": "x_exciting_smearing_width",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Spin treatment",
-      "dtypeStr": "C",
-      "name": "x_exciting_spin_treatment",
-      "superNames": [
-        "x_exciting_section_spin"
-      ]
-    }, {
-      "description": "Temporary storing converged atom forces cartesian",
-      "dtypeStr": "C",
-      "name": "x_exciting_store_total_forces",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation",
-        "section_run"
-      ]
-    }, {
-      "description": "scf iteration time",
-      "dtypeStr": "f",
-      "name": "x_exciting_time_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "Total charge in muffin-tins",
-      "dtypeStr": "f",
-      "name": "x_exciting_total_MT_charge_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "C"
-    }, {
-      "description": "Total charge in muffin-tins",
-      "dtypeStr": "f",
-      "name": "x_exciting_total_MT_charge",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "C"
-    }, {
-      "description": "unit cell volume",
-      "dtypeStr": "f",
-      "name": "x_exciting_unit_cell_volume",
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m^3"
-    }, {
-      "description": "Valence charge",
-      "dtypeStr": "f",
-      "name": "x_exciting_valence_charge",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Valence charge",
-      "dtypeStr": "f",
-      "name": "x_exciting_valence_charge_initial",
-      "superNames": [
-        "section_system"
-      ],
-      "units": "C"
-    }, {
-      "description": "Total number of valence states",
-      "dtypeStr": "i",
-      "name": "x_exciting_valence_states",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Fermi surface values",
-      "dtypeStr": "f",
-      "name": "x_exciting_values_fermi_surface",
-      "shape": [
-        "x_exciting_number_of_bands_fermi_surface",
-        "x_exciting_number_of_mesh_points_fermi_surface"
-      ],
-      "superNames": [
-        "x_exciting_section_fermi_surface"
-      ],
-      "units": "J"
-    }, {
-      "description": "Vectors (in lattice coordinate) defining the region where the Fermi surface is calculated",
-      "dtypeStr": "f",
-      "name": "x_exciting_vectors_fermi_surface",
-      "repeats": true,
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "x_exciting_section_fermi_surface"
-      ]
-    }, {
-      "description": "Effective Wigner radius",
-      "dtypeStr": "f",
-      "name": "x_exciting_wigner_radius",
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "index for exciting functional",
-      "dtypeStr": "i",
-      "name": "x_exciting_xc_functional",
-      "superNames": [
-        "x_exciting_section_xc"
-      ]
-    }, {
-      "description": "XC potential",
-      "dtypeStr": "f",
-      "name": "x_exciting_XC_potential_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "XC potential final",
-      "dtypeStr": "f",
-      "name": "x_exciting_XC_potential",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/fhi_aims.nomadmetainfo.json b/gulpparser/nomad_meta_info/fhi_aims.nomadmetainfo.json
deleted file mode 100644
index 5ec8557a2635e447794398f1affa4c067e100b0a..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/fhi_aims.nomadmetainfo.json
+++ /dev/null
@@ -1,1613 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the FHI aims parser, all names are expected to start with fhi_aims_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_atom_forces_free_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "atom_forces_type"
-      ],
-      "units": "N"
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_atom_forces_free_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "atom_forces_type"
-      ],
-      "units": "N"
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_atom_forces_free_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "atom_forces_type"
-      ],
-      "units": "N"
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_atom_forces_raw_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "N"
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_atom_forces_raw_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "N"
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_atom_forces_raw_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "N"
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_atom_projected_dos_file",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_atom_projected_dos"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_atom_type_vdW",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_vdW_TS"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_band_k1",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_k_band"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_band_k2",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_k_band"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_band_k3",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_k_band"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_band_occupations_eigenvalue_string",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_k_band"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_fhi_aims_band_segment",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_k_band"
-      ]
-    }, {
-      "description": "angular grids method (specifed or auto)",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_controlIn_angular_grids_method",
-      "superNames": [
-        "x_fhi_aims_section_controlIn_basis_set"
-      ]
-    }, {
-      "description": "cutoff for the dependent basis",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlIn_basis_dep_cutoff",
-      "superNames": [
-        "x_fhi_aims_section_controlIn_basis_set"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_controlIn_basis_func_l",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlIn_basis_func"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_fhi_aims_controlIn_basis_func_n",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlIn_basis_func"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlIn_basis_func_radius",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlIn_basis_func"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_controlIn_basis_func_type",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlIn_basis_func"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlIn_charge",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlIn_method"
-      ]
-    }, {
-      "description": "first parameter of cut\\_pot",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlIn_cut_pot1",
-      "superNames": [
-        "x_fhi_aims_section_controlIn_basis_set"
-      ]
-    }, {
-      "description": "second parameter of cut\\_pot",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlIn_cut_pot2",
-      "superNames": [
-        "x_fhi_aims_section_controlIn_basis_set"
-      ]
-    }, {
-      "description": "third parameter of cut\\_pot",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlIn_cut_pot3",
-      "superNames": [
-        "x_fhi_aims_section_controlIn_basis_set"
-      ]
-    }, {
-      "description": "first parameter of division (position)",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlIn_division1",
-      "repeats": true,
-      "superNames": [
-        "x_fhi_aims_section_controlIn_basis_set"
-      ]
-    }, {
-      "description": "second parameter of division (n points)",
-      "dtypeStr": "i",
-      "name": "x_fhi_aims_controlIn_division2",
-      "repeats": true,
-      "superNames": [
-        "x_fhi_aims_section_controlIn_basis_set"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlIn_hse_omega",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlIn_method",
-        "settings_XC_functional"
-      ],
-      "units": "m**-1"
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_controlIn_hse_unit",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlIn_method",
-        "settings_XC_functional"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlIn_hybrid_xc_coeff",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlIn_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_fhi_aims_controlIn_k1",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlIn_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_fhi_aims_controlIn_k2",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlIn_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_fhi_aims_controlIn_k3",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlIn_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_fhi_aims_controlIn_k_grid",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_fhi_aims_controlIn_method"
-      ]
-    }, {
-      "description": "angular leven for the hartreee part",
-      "dtypeStr": "i",
-      "name": "x_fhi_aims_controlIn_l_hartree",
-      "superNames": [
-        "x_fhi_aims_section_controlIn_basis_set"
-      ]
-    }, {
-      "description": "mass of the nucleus in atomic mass units",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlIn_mass",
-      "superNames": [
-        "x_fhi_aims_section_controlIn_basis_set"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlIn_MD_time_step",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlIn_run"
-      ],
-      "units": "s"
-    }, {
-      "description": "Parameters of control.in belonging to section method.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_fhi_aims_controlIn_method",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "charge of the nucleus",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlIn_nucleus",
-      "superNames": [
-        "x_fhi_aims_section_controlIn_basis_set"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_fhi_aims_controlIn_occupation_order",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlIn_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_controlIn_occupation_type",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlIn_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlIn_occupation_width",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlIn_method"
-      ]
-    }, {
-      "description": "outer grid",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlIn_outer_grid",
-      "superNames": [
-        "x_fhi_aims_section_controlIn_basis_set"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_controlIn_override_relativity",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "settings_relativity",
-        "x_fhi_aims_controlIn_method"
-      ]
-    }, {
-      "description": "first parameter of radial\\_base",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlIn_radial_base1",
-      "superNames": [
-        "x_fhi_aims_section_controlIn_basis_set"
-      ]
-    }, {
-      "description": "second parameter of radial\\_base",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlIn_radial_base2",
-      "superNames": [
-        "x_fhi_aims_section_controlIn_basis_set"
-      ]
-    }, {
-      "description": "radial multiplier",
-      "dtypeStr": "i",
-      "name": "x_fhi_aims_controlIn_radial_multiplier",
-      "superNames": [
-        "x_fhi_aims_section_controlIn_basis_set"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlIn_relativistic_threshold",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "settings_relativity",
-        "x_fhi_aims_controlIn_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_controlIn_relativistic",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "settings_relativity",
-        "x_fhi_aims_controlIn_method"
-      ]
-    }, {
-      "description": "Parameters of control.in belonging to settings run.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_fhi_aims_controlIn_run",
-      "superNames": [
-        "settings_run"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlIn_sc_accuracy_eev",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlIn_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlIn_sc_accuracy_etot",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlIn_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlIn_sc_accuracy_forces",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlIn_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlIn_sc_accuracy_rho",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlIn_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlIn_sc_accuracy_stress",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlIn_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_fhi_aims_controlIn_sc_iter_limit",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlIn_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_controlIn_species_name",
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlIn_basis_set"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_controlIn_spin",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlIn_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_controlIn_verbatim_writeout",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlIn_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_controlIn_xc",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlIn_method",
-        "settings_XC_functional"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlInOut_band_segment_end1",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlInOut_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlInOut_band_segment_end2",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlInOut_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlInOut_band_segment_end3",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlInOut_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlInOut_band_segment_start1",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlInOut_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlInOut_band_segment_start2",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlInOut_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlInOut_band_segment_start3",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlInOut_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlInOut_basis_func_eff_charge",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlInOut_basis_func"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlInOut_basis_func_gauss_alpha",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlInOut_basis_func"
-      ],
-      "units": "m**-2"
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_fhi_aims_controlInOut_basis_func_gauss_l",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlInOut_basis_func"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_fhi_aims_controlInOut_basis_func_gauss_N",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlInOut_basis_func"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlInOut_basis_func_gauss_weight",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlInOut_basis_func"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_controlInOut_basis_func_l",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlInOut_basis_func"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_fhi_aims_controlInOut_basis_func_n",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlInOut_basis_func"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlInOut_basis_func_occ",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlInOut_basis_func"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlInOut_basis_func_primitive_gauss_alpha",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlInOut_basis_func"
-      ],
-      "units": "m**-2"
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlInOut_basis_func_radius",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlInOut_basis_func"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_controlInOut_basis_func_type",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlInOut_basis_func"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlInOut_hse_omega",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlInOut_method",
-        "settings_XC_functional"
-      ],
-      "units": "m**-1"
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_controlInOut_hse_unit",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlInOut_method",
-        "settings_XC_functional"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlInOut_hybrid_xc_coeff",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlInOut_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_fhi_aims_controlInOut_k1",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlInOut_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_fhi_aims_controlInOut_k2",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlInOut_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_fhi_aims_controlInOut_k3",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlInOut_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_fhi_aims_controlInOut_k_grid",
-      "repeats": false,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_fhi_aims_controlInOut_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlInOut_MD_time_step",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlInOut_run"
-      ],
-      "units": "s"
-    }, {
-      "description": "Parameters of aims output of parsed control.in belonging to section method.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_fhi_aims_controlInOut_method",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_fhi_aims_controlInOut_number_of_spin_channels",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlInOut_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_controlInOut_override_relativity",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlInOut_method",
-        "settings_relativity"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_controlInOut_pure_gaussian",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlInOut_atom_species"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlInOut_relativistic_threshold",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "settings_relativity",
-        "x_fhi_aims_controlInOut_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_controlInOut_relativistic",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "settings_relativity",
-        "x_fhi_aims_controlInOut_method"
-      ]
-    }, {
-      "description": "Parameters of aims output of parsed control.in belonging to settings run.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_fhi_aims_controlInOut_run",
-      "superNames": [
-        "settings_run"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlInOut_species_charge",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlInOut_atom_species"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlInOut_species_cut_pot_scale",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlInOut_atom_species"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlInOut_species_cut_pot_width",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlInOut_atom_species"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlInOut_species_cut_pot",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlInOut_atom_species"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_controlInOut_species_mass",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlInOut_atom_species"
-      ],
-      "units": "kg"
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_controlInOut_species_name",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_controlInOut_atom_species"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_controlInOut_xc",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_controlInOut_method",
-        "settings_XC_functional"
-      ]
-    }, {
-      "description": "Density of states (DOS) energies",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_dos_energies",
-      "shape": [
-        "x_fhi_aims_n_dos_values"
-      ],
-      "superNames": [
-        "x_fhi_aims_section_dos"
-      ],
-      "units": "J"
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_dos_energy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_dos"
-      ],
-      "units": "J"
-    }, {
-      "description": "Reference to the single configuration calculation where the dos belongs to",
-      "dtypeStr": "r",
-      "name": "x_fhi_aims_dos_to_single_configuration_ref",
-      "referencedSections": [
-        "section_single_configuration_calculation"
-      ],
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_dos"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_dos_value_string",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_dos"
-      ]
-    }, {
-      "description": "Density of states (DOS) values",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_dos_values",
-      "shape": [
-        "number_of_spin_channels",
-        "x_fhi_aims_n_dos_values"
-      ],
-      "superNames": [
-        "x_fhi_aims_section_dos"
-      ]
-    }, {
-      "description": "Correlation energy at a given eigenstate from perturbative GW",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_eigenvalue_correlation_perturbativeGW",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_list_perturbativeGW"
-      ],
-      "units": "J"
-    }, {
-      "description": "Single eigenvalue of scaled ZORA",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_eigenvalue_eigenvalue_ZORA",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_list_ZORA"
-      ],
-      "units": "J"
-    }, {
-      "description": "Single eigenvalue",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_eigenvalue_eigenvalue",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_list"
-      ],
-      "units": "J"
-    }, {
-      "description": "Exact exchange energy at given eigenstate from perturbative GW",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_eigenvalue_ExactExchange_perturbativeGW",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_list_perturbativeGW"
-      ],
-      "units": "J"
-    }, {
-      "description": "Component 1 of kpoints on which the eigenvalues were evaluated of scaled ZORA",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_eigenvalue_kpoint1_ZORA",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_spin_ZORA"
-      ]
-    }, {
-      "description": "Component 1 of kpoints on which the eigenvalues were evaluated",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_eigenvalue_kpoint1",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_spin"
-      ]
-    }, {
-      "description": "Component 2 of kpoints on which the eigenvalues were evaluated of scaled ZORA",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_eigenvalue_kpoint2_ZORA",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_spin_ZORA"
-      ]
-    }, {
-      "description": "Component 2 of kpoints on which the eigenvalues were evaluated",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_eigenvalue_kpoint2",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_spin"
-      ]
-    }, {
-      "description": "Component 3 of kpoints on which the eigenvalues were evaluated of scaled ZORA",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_eigenvalue_kpoint3_ZORA",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_spin_ZORA"
-      ]
-    }, {
-      "description": "Component 3 of kpoints on which the eigenvalues were evaluated",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_eigenvalue_kpoint3",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_spin"
-      ]
-    }, {
-      "description": "KS exchange correlation energy at a given eigenstate needed to calculate the quasi-particle energy in perturbative GW",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_eigenvalue_ks_ExchangeCorrelation",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_list_perturbativeGW"
-      ],
-      "units": "J"
-    }, {
-      "description": "KS ground state energy at a given eigenstate needed in perturbative GW",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_eigenvalue_ks_GroundState",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_list_perturbativeGW"
-      ],
-      "units": "J"
-    }, {
-      "description": "Occupation of single eigenfunction of perturbative GW",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_eigenvalue_occupation_perturbativeGW",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_list_perturbativeGW"
-      ]
-    }, {
-      "description": "Occupation of single eigenfunction of scaled ZORA",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_eigenvalue_occupation_ZORA",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_list_ZORA"
-      ]
-    }, {
-      "description": "Occupation of single eigenfunction",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_eigenvalue_occupation",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_list"
-      ]
-    }, {
-      "description": "Quasiparticle energy at a given eigenstate from perturbative GW",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_eigenvalue_quasiParticle_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_list_perturbativeGW"
-      ],
-      "units": "J"
-    }, {
-      "description": "Component of the correlation (C) energy at the LDA level calculated with the self consistent density of the target functional.",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_energy_C_LDA",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_type_C",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Electrostatic energy contributions from superposition of free atom densities during the scf iterations",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_energy_electrostatic_free_atom_scf_iteration",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "scGW correlation energy at each iteration",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_energy_scgw_correlation_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Component of the exchange (X) energy at the LDA level calculated with the self consistent density of the target functional.",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_energy_X_LDA",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_type_X",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_free_atom_volume",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_vdW_TS"
-      ]
-    }, {
-      "description": "labels of atom",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_geometry_atom_labels",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "x component of atomic position",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_geometry_atom_positions_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "y component of atomic position",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_geometry_atom_positions_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "z component of atomic position",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_geometry_atom_positions_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "x component of atomic velocity",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_geometry_atom_velocity_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m/s"
-    }, {
-      "description": "y component of atomic velocity",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_geometry_atom_velocity_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m/s"
-    }, {
-      "description": "z component of atomic velocity",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_geometry_atom_velocity_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m/s"
-    }, {
-      "description": "x component of lattice vector",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_geometry_lattice_vector_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "y component of lattice vector",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_geometry_lattice_vector_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "z component of lattice vector",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_geometry_lattice_vector_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "Determines whether a geoemtry optimization is converged.",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_geometry_optimization_converged",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_hirschfeld_charge",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_vdW_TS"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_hirschfeld_volume",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_vdW_TS"
-      ]
-    }, {
-      "description": "number of energy values for the density of states (DOS)",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_fhi_aims_n_dos_values",
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_dos"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_number_of_tasks",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_parallel_task_host",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_parallel_task_assignement"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_fhi_aims_parallel_task_nr",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_parallel_task_assignement"
-      ]
-    }, {
-      "description": "Fit acccuracy for the Fast-Fourier Transforms necessary in the scGW formalism",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_poles_fit_accuracy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_program_compilation_date",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_program_compilation_time",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_program_execution_date",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_program_execution_time",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_scf_date_start",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "time_info",
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_scf_time_start",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "time_info",
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "scGW total energy at each iteration calculated using the Galitskii-Migdal formula",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_scgw_galitskii_migdal_total_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "scGW sum of eigenvalues calculated from the trace over the Hamiltonian times the Greens function matrices",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_scgw_hartree_energy_sum_eigenvalues_scf_iteration",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "scGW kinetic energy at each iteration",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_scgw_kinetic_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "The RPA correlation energy calculated from the Green's functions of the scGW at each iteration",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_scgw_rpa_correlation_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "definition of a single basis function in the basis set",
-      "kindStr": "type_section",
-      "name": "x_fhi_aims_section_controlIn_basis_func",
-      "superNames": [
-        "x_fhi_aims_section_controlIn_basis_set"
-      ]
-    }, {
-      "description": "-",
-      "kindStr": "type_section",
-      "name": "x_fhi_aims_section_controlIn_basis_set",
-      "superNames": [
-        "x_fhi_aims_controlIn_method"
-      ]
-    }, {
-      "description": "-",
-      "kindStr": "type_section",
-      "name": "x_fhi_aims_section_controlInOut_atom_species",
-      "repeats": true,
-      "superNames": [
-        "section_atom_type"
-      ]
-    }, {
-      "description": "-",
-      "kindStr": "type_section",
-      "name": "x_fhi_aims_section_controlInOut_basis_func",
-      "repeats": true,
-      "superNames": [
-        "x_fhi_aims_section_controlInOut_atom_species"
-      ]
-    }, {
-      "description": "Section collecting the information on a density of states (DOS) evaluation. We need this extra section since we have to ensure that the parsed dos belongs to the last relaxation/MD step. We know this for sure only if section_run is closed. Therefore, this section belongs to section_run.",
-      "kindStr": "type_section",
-      "name": "x_fhi_aims_section_dos",
-      "repeats": true,
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "section for full list of eigenvalues for different spin and kpoints from a perturbative GW calculation",
-      "kindStr": "type_section",
-      "name": "x_fhi_aims_section_eigenvalues_group_perturbativeGW",
-      "repeats": false,
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "section for full list of eigenvalues for different spin and kpoints of scaled ZORA",
-      "kindStr": "type_section",
-      "name": "x_fhi_aims_section_eigenvalues_group_ZORA",
-      "repeats": false,
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_ZORA"
-      ]
-    }, {
-      "description": "section for full list of eigenvalues for different spin and kpoints",
-      "kindStr": "type_section",
-      "name": "x_fhi_aims_section_eigenvalues_group",
-      "repeats": false,
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "section for one list of eigenvalues from a perturbative GW calculation",
-      "kindStr": "type_section",
-      "name": "x_fhi_aims_section_eigenvalues_list_perturbativeGW",
-      "repeats": true,
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_spin"
-      ]
-    }, {
-      "description": "section for one list of eigenvalues at specific kpoint and spin of scaled ZORA",
-      "kindStr": "type_section",
-      "name": "x_fhi_aims_section_eigenvalues_list_ZORA",
-      "repeats": true,
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_spin_ZORA"
-      ]
-    }, {
-      "description": "section for one list of eigenvalues at specific kpoint and spin",
-      "kindStr": "type_section",
-      "name": "x_fhi_aims_section_eigenvalues_list",
-      "repeats": true,
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_spin"
-      ]
-    }, {
-      "description": "section for one spin orientation from a perturbative GW calculation",
-      "kindStr": "type_section",
-      "name": "x_fhi_aims_section_eigenvalues_spin_perturbativeGW",
-      "repeats": true,
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_group_perturbativeGW"
-      ]
-    }, {
-      "description": "section for one spin orientation of scaled ZORA",
-      "kindStr": "type_section",
-      "name": "x_fhi_aims_section_eigenvalues_spin_ZORA",
-      "repeats": true,
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_group_ZORA"
-      ]
-    }, {
-      "description": "section for one spin orientation",
-      "kindStr": "type_section",
-      "name": "x_fhi_aims_section_eigenvalues_spin",
-      "repeats": true,
-      "superNames": [
-        "x_fhi_aims_section_eigenvalues_group"
-      ]
-    }, {
-      "description": "section for gathering eigenvalues of scaled ZORA",
-      "kindStr": "type_section",
-      "name": "x_fhi_aims_section_eigenvalues_ZORA",
-      "repeats": false,
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": " Section to detect MD immediately during parsing of controlInOut",
-      "kindStr": "type_section",
-      "name": "x_fhi_aims_section_MD_detect",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "kindStr": "type_section",
-      "name": "x_fhi_aims_section_parallel_task_assignement",
-      "repeats": true,
-      "superNames": [
-        "x_fhi_aims_section_parallel_tasks"
-      ]
-    }, {
-      "description": "-",
-      "kindStr": "type_section",
-      "name": "x_fhi_aims_section_parallel_tasks",
-      "repeats": false,
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "-",
-      "kindStr": "type_section",
-      "name": "x_fhi_aims_section_vdW_TS",
-      "repeats": true,
-      "superNames": [
-        "x_fhi_aims_section_controlInOut_atom_species"
-      ]
-    }, {
-      "description": "Determines whether a single configuration calculation is converged.",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_single_configuration_calculation_converged",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "scGW single particle energy at each iteration",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_single_particle_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_species_projected_dos_file",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_species_projected_dos"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_species_projected_dos_species_label",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_species_projected_dos"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_fhi_aims_vdW_energy_corr_TS",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fhi_aims_section_vdW_TS"
-      ],
-      "units": "J"
-    }, {
-      "description": "filename of cube file",
-      "dtypeStr": "C",
-      "name": "x_fhi_aims_cube_filename",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/fleur.nomadmetainfo.json b/gulpparser/nomad_meta_info/fleur.nomadmetainfo.json
deleted file mode 100644
index 88728ffa4073d9e8ae6a3a161f12b1b56d885e52..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/fleur.nomadmetainfo.json
+++ /dev/null
@@ -1,510 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "metainfo for the fleur_parser",
-  "dependencies": [ {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }, {
-      "relativePath": "common.nomadmetainfo.json"
-    }],
-  "metaInfos": [
- {
-      "description": "header (labels) of fleur.",
-      "kindStr": "type_section",
-      "name": "x_fleur_header",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "name of atom, labelling non-equvalent atoms",
-      "dtypeStr": "C",
-      "name": "x_fleur_atom_name",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fleur_section_equiv_atoms"
-      ]
-    }, {
-      "description": "position of atom x",
-      "dtypeStr": "f",
-      "name": "x_fleur_atom_pos_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fleur_section_equiv_atoms"
-      ]
-    }, {
-      "description": "position of atom y",
-      "dtypeStr": "f",
-      "name": "x_fleur_atom_pos_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fleur_section_equiv_atoms"
-      ]
-    }, {
-      "description": "position of atom z",
-      "dtypeStr": "f",
-      "name": "x_fleur_atom_pos_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fleur_section_equiv_atoms"
-      ]
-    }, {
-      "description": "scales coordinates by 1/scale. If film=T, scales only x&y coordinates, if film=F also z",
-      "dtypeStr": "f",
-      "name": "x_fleur_atom_coord_scale",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fleur_section_equiv_atoms"
-      ]
-    },  {
-      "description": "atomic number Z",
-      "dtypeStr": "f",
-      "name": "x_fleur_atomic_number_Z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fleur_section_equiv_atoms"
-      ]
-    }, {
-      "description": "x component of vector of unit cell",
-      "dtypeStr": "f",
-      "name": "x_fleur_lattice_vector_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "y component of vector of unit cell",
-      "dtypeStr": "f",
-      "name": "x_fleur_lattice_vector_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "z component of vector of unit cell",
-      "dtypeStr": "f",
-      "name": "x_fleur_lattice_vector_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "x component of reciprocal lattice vector",
-      "dtypeStr": "f",
-      "name": "x_fleur_rec_lattice_vector_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "y component of reciprocal lattice vector",
-      "dtypeStr": "f",
-      "name": "x_fleur_rec_lattice_vector_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "z component of reciprocal lattice vector",
-      "dtypeStr": "f",
-      "name": "x_fleur_rec_lattice_vector_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    },{
-      "description": "TOTAL FORCE FOR ATOM TYPE, X",
-      "dtypeStr": "f",
-      "name": "x_fleur_tot_for_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },  {
-      "description": "TOTAL FORCE FOR ATOM TYPE, Y",
-      "dtypeStr": "f",
-      "name": "x_fleur_tot_for_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },  {
-      "description": "TOTAL FORCE FOR ATOM TYPE, Z",
-      "dtypeStr": "f",
-      "name": "x_fleur_tot_for_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "TOTAL FORCE FOR ATOM TYPE, FX_TOT",
-      "dtypeStr": "f",
-      "name": "x_fleur_tot_for_fx",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "TOTAL FORCE FOR ATOM TYPE, FY_TOT",
-      "dtypeStr": "f",
-      "name": "x_fleur_tot_for_fy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "TOTAL FORCE FOR ATOM TYPE, FZ_TOT",
-      "dtypeStr": "f",
-      "name": "x_fleur_tot_for_fz",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },{
-      "description": "number of all the k-points",
-      "dtypeStr": "i",
-      "name": "x_fleur_nkptd",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "x component of vector of k point",
-      "dtypeStr": "f",
-      "name": "x_fleur_k_point_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "y component of vector of k point",
-      "dtypeStr": "f",
-      "name": "x_fleur_k_point_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "z component of vector of k point",
-      "dtypeStr": "f",
-      "name": "x_fleur_k_point_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "weights of k point",
-      "dtypeStr": "f",
-      "name": "x_fleur_k_point_weight",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },  {
-      "description": "space group",
-      "dtypeStr": "C",
-      "name": "x_fleur_space_group",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "name of atom type",
-      "dtypeStr": "C",
-      "name": "x_fleur_name_of_atom_type",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "number_equiv_atoms_in_this_atom_type",
-      "dtypeStr": "f",
-      "name": "x_fleur_nr_equiv_atoms_in_this_atom_type",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_fleur_section_equiv_atoms"
-      ]
-    },  {
-      "description": "scf iteration number",
-      "dtypeStr": "i",
-      "name": "x_fleur_iteration_number",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "section containing a class of equivalent atoms",
-      "kindStr": "type_section",
-      "name": "x_fleur_section_equiv_atoms",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "user given name for this system given in the inp file",
-      "dtypeStr": "C",
-      "name": "x_fleur_system_nameIn",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },  {
-      "description": "user given name for this system",
-      "dtypeStr": "C",
-      "name": "x_fleur_system_name",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "total number of atoms",
-      "dtypeStr": "i",
-      "name": "x_fleur_total_atoms",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "number of atom types",
-      "dtypeStr": "i",
-      "name": "x_fleur_nr_of_atom_types",
-      "shape": [],
-      "repeats" : true,
-      "superNames": [
-        "section_system"
-      ]
-    },  {
-      "description": "nuclear number",
-      "dtypeStr": "i",
-      "name": "x_fleur_nuclear_number",
-      "repeats" : true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },  {
-      "description": "x_fleur_number_of_core_levels",
-      "dtypeStr": "i",
-      "name": "x_fleur_number_of_core_levels",
-      "shape": [],
-      "repeats" : true,
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "l-expansion cutoff",
-      "dtypeStr": "f",
-      "name": "x_fleur_lexpansion_cutoff",
-      "shape": [],
-      "repeats" : true,
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": " muffin-tin gridpoints",
-      "dtypeStr": "i",
-      "name": "x_fleur_mt_gridpoints",
-      "repeats" : true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },  {
-      "description": " muffin-tin radius",
-      "dtypeStr": "f",
-      "name": "x_fleur_mt_radius",
-      "shape": [],
-      "repeats" : true,
-      "superNames": [
-        "section_system"
-      ]
-    },  {
-      "description": "logarythmic increment",
-      "dtypeStr": "f",
-      "name": "x_fleur_logarythmic_increment",
-      "shape": [],
-      "repeats" : true,
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Kmax is the plane wave cut-off",
-      "dtypeStr": "f",
-      "name": "x_fleur_k_max",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Gmax",
-      "dtypeStr": "f",
-      "name": "x_fleur_G_max",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "The Brillouin zone integration mode. It can be one of hist - Use the histogram mode, this is the default; gauss - Use Gaussian smearing, tria - Use the tetrahedron method",
-      "dtypeStr": "C",
-      "name": "x_fleur_smearing_kind",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "specifies the width of the broadening, smearing for calculation of fermi-energy & weights. The Fermi smearing can be parametrized by this energy",
-      "dtypeStr": "f",
-      "name": "x_fleur_smearing_width",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ],
-      "units": "J"
-    }, {
-      "description": "The number of electrons to be represented within the valence electron framework",
-      "dtypeStr": "f",
-      "name": "x_fleur_nr_of_valence_electrons",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Fermi smearing temperature set in Kelvin",
-      "dtypeStr": "f",
-      "name": "x_fleur_smearing_temperature",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ],
-      "units": "Kelvin"
-    }, {
-      "description": "total nuclear charge",
-      "dtypeStr": "f",
-      "name": "x_fleur_tot_nucl_charge",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },  {
-      "description": "total electronic charge",
-      "dtypeStr": "f",
-      "name": "x_fleur_tot_elec_charge",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "unit cell volume",
-      "dtypeStr": "f",
-      "name": "x_fleur_unit_cell_volume",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "bohr^3"
-    }, {
-      "description": "unit cell volume omega tilda",
-      "dtypeStr": "f",
-      "name": "x_fleur_unit_cell_volume_omega",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },  {
-      "description": "volume of interstitial region",
-      "dtypeStr": "f",
-      "name": "x_fleur_vol_interstitial",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "energy total",
-      "dtypeStr": "f",
-      "name": "x_fleur_energy_total",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    },  {
-      "description": "free energy",
-      "dtypeStr": "f",
-      "name": "x_fleur_free_energy",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    },   {
-      "description": "(tkb*entropy) TS",
-      "dtypeStr": "f",
-      "name": "x_fleur_entropy",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "exchange-correlation potential, in out",
-      "dtypeStr": "C",
-      "name": "x_fleur_exch_pot",
-      "shape": [],
-      "superNames": [
-        "x_fleur_section_XC"
-      ]
-    }, {
-      "description": "informaion on relativistic correction for the exchange-correlation potential, in out",
-      "dtypeStr": "C",
-      "name": "x_fleur_xc_correction",
-      "shape": [],
-      "superNames": [
-        "x_fleur_section_XC"
-      ]
-    },  {
-      "description": "exchange-correlation potential",
-      "kindStr": "type_section",
-      "name": "x_fleur_section_XC",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Version of Fleur",
-      "dtypeStr": "C",
-      "name": "x_fleur_version",
-      "shape": [],
-      "superNames": [
-        "x_fleur_header"
-      ]
-    }
-
- ]
-}
diff --git a/gulpparser/nomad_meta_info/fplo.input.autogenerated.nomadmetainfo.json b/gulpparser/nomad_meta_info/fplo.input.autogenerated.nomadmetainfo.json
deleted file mode 100644
index b1dd9ee71acee9534e795985376359d78b167217..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/fplo.input.autogenerated.nomadmetainfo.json
+++ /dev/null
@@ -1,1512 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "FPLO input metainfo, autogenerated",
-  "dependencies": [{
-    "relativePath": "public.nomadmetainfo.json"
-  }],
-  "metaInfos": [
-    {
-      "description": "FPLO input metainfo, autogenerated",
-      "name": "x_fplo_in",
-      "kindStr": "type_section",
-      "superNames": [ "section_method" ]
-    }, {
-      "description": "FPLO input section x_fplo_in.header",
-      "name": "x_fplo_in.header",
-      "kindStr": "type_section",
-      "superNames": [ "x_fplo_in" ]
-    }, {
-      "description": "FPLO input x_fplo_in.header.version",
-      "name": "x_fplo_in.header.version",
-      "superNames": [ "x_fplo_in.header" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.header.version.mainversion",
-      "name": "x_fplo_in.header.version.mainversion",
-      "superNames": [ "x_fplo_in.header.version" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.header.version.subversion",
-      "name": "x_fplo_in.header.version.subversion",
-      "superNames": [ "x_fplo_in.header.version" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.header.last_changes",
-      "name": "x_fplo_in.header.last_changes",
-      "superNames": [ "x_fplo_in.header" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.header.last_changes.hostname",
-      "name": "x_fplo_in.header.last_changes.hostname",
-      "superNames": [ "x_fplo_in.header.last_changes" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.header.last_changes.date",
-      "name": "x_fplo_in.header.last_changes.date",
-      "superNames": [ "x_fplo_in.header.last_changes" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.header.last_changes.by",
-      "name": "x_fplo_in.header.last_changes.by",
-      "superNames": [ "x_fplo_in.header.last_changes" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.header.compound",
-      "name": "x_fplo_in.header.compound",
-      "superNames": [ "x_fplo_in.header" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input section x_fplo_in.structure_information",
-      "name": "x_fplo_in.structure_information",
-      "kindStr": "type_section",
-      "superNames": [ "x_fplo_in" ]
-    }, {
-      "description": "FPLO input x_fplo_in.structure_information.structure_type",
-      "name": "x_fplo_in.structure_information.structure_type",
-      "superNames": [ "x_fplo_in.structure_information" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_information.structure_type.type",
-      "name": "x_fplo_in.structure_information.structure_type.type",
-      "superNames": [ "x_fplo_in.structure_information.structure_type" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_information.structure_type.description",
-      "name": "x_fplo_in.structure_information.structure_type.description",
-      "superNames": [ "x_fplo_in.structure_information.structure_type" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_information.spacegroup",
-      "name": "x_fplo_in.structure_information.spacegroup",
-      "superNames": [ "x_fplo_in.structure_information" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_information.spacegroup.number",
-      "name": "x_fplo_in.structure_information.spacegroup.number",
-      "superNames": [ "x_fplo_in.structure_information.spacegroup" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_information.spacegroup.symbol",
-      "name": "x_fplo_in.structure_information.spacegroup.symbol",
-      "superNames": [ "x_fplo_in.structure_information.spacegroup" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_information.subgroupgenerators",
-      "name": "x_fplo_in.structure_information.subgroupgenerators",
-      "superNames": [ "x_fplo_in.structure_information" ],
-      "repeats": true,
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_information.lengthunit",
-      "name": "x_fplo_in.structure_information.lengthunit",
-      "superNames": [ "x_fplo_in.structure_information" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_information.lengthunit.type",
-      "name": "x_fplo_in.structure_information.lengthunit.type",
-      "superNames": [ "x_fplo_in.structure_information.lengthunit" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_information.lengthunit.description",
-      "name": "x_fplo_in.structure_information.lengthunit.description",
-      "superNames": [ "x_fplo_in.structure_information.lengthunit" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_information.lattice_constants",
-      "name": "x_fplo_in.structure_information.lattice_constants",
-      "superNames": [ "x_fplo_in.structure_information" ],
-      "repeats": true,
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_information.axis_angles",
-      "name": "x_fplo_in.structure_information.axis_angles",
-      "superNames": [ "x_fplo_in.structure_information" ],
-      "repeats": true,
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_information.max_L",
-      "name": "x_fplo_in.structure_information.max_L",
-      "superNames": [ "x_fplo_in.structure_information" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_information.nsort",
-      "name": "x_fplo_in.structure_information.nsort",
-      "superNames": [ "x_fplo_in.structure_information" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_information.wyckoff_positions",
-      "name": "x_fplo_in.structure_information.wyckoff_positions",
-      "superNames": [ "x_fplo_in.structure_information" ],
-      "repeats": true,
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_information.wyckoff_positions.element",
-      "name": "x_fplo_in.structure_information.wyckoff_positions.element",
-      "superNames": [ "x_fplo_in.structure_information.wyckoff_positions" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_information.wyckoff_positions.tau",
-      "name": "x_fplo_in.structure_information.wyckoff_positions.tau",
-      "superNames": [ "x_fplo_in.structure_information.wyckoff_positions" ],
-      "repeats": true,
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input section x_fplo_in.structure_dependend",
-      "name": "x_fplo_in.structure_dependend",
-      "kindStr": "type_section",
-      "superNames": [ "x_fplo_in" ]
-    }, {
-      "description": "FPLO input x_fplo_in.structure_dependend.concentrations",
-      "name": "x_fplo_in.structure_dependend.concentrations",
-      "superNames": [ "x_fplo_in.structure_dependend" ],
-      "repeats": true,
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_dependend.concentrations.atom",
-      "name": "x_fplo_in.structure_dependend.concentrations.atom",
-      "superNames": [ "x_fplo_in.structure_dependend.concentrations" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_dependend.concentrations.concentration",
-      "name": "x_fplo_in.structure_dependend.concentrations.concentration",
-      "superNames": [ "x_fplo_in.structure_dependend.concentrations" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_dependend.initial_spin_split",
-      "name": "x_fplo_in.structure_dependend.initial_spin_split",
-      "superNames": [ "x_fplo_in.structure_dependend" ],
-      "repeats": true,
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_dependend.initial_spin_split.element",
-      "name": "x_fplo_in.structure_dependend.initial_spin_split.element",
-      "superNames": [ "x_fplo_in.structure_dependend.initial_spin_split" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_dependend.initial_spin_split.split",
-      "name": "x_fplo_in.structure_dependend.initial_spin_split.split",
-      "superNames": [ "x_fplo_in.structure_dependend.initial_spin_split" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_dependend.core_occupation",
-      "name": "x_fplo_in.structure_dependend.core_occupation",
-      "superNames": [ "x_fplo_in.structure_dependend" ],
-      "repeats": true,
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_dependend.core_occupation.sort",
-      "name": "x_fplo_in.structure_dependend.core_occupation.sort",
-      "superNames": [ "x_fplo_in.structure_dependend.core_occupation" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_dependend.core_occupation.state",
-      "name": "x_fplo_in.structure_dependend.core_occupation.state",
-      "superNames": [ "x_fplo_in.structure_dependend.core_occupation" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_dependend.core_occupation.spinup",
-      "name": "x_fplo_in.structure_dependend.core_occupation.spinup",
-      "superNames": [ "x_fplo_in.structure_dependend.core_occupation" ],
-      "repeats": true,
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_dependend.core_occupation.spindn",
-      "name": "x_fplo_in.structure_dependend.core_occupation.spindn",
-      "superNames": [ "x_fplo_in.structure_dependend.core_occupation" ],
-      "repeats": true,
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_dependend.special_sympoints",
-      "name": "x_fplo_in.structure_dependend.special_sympoints",
-      "superNames": [ "x_fplo_in.structure_dependend" ],
-      "repeats": true,
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_dependend.special_sympoints.label",
-      "name": "x_fplo_in.structure_dependend.special_sympoints.label",
-      "superNames": [ "x_fplo_in.structure_dependend.special_sympoints" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.structure_dependend.special_sympoints.kpoint",
-      "name": "x_fplo_in.structure_dependend.special_sympoints.kpoint",
-      "superNames": [ "x_fplo_in.structure_dependend.special_sympoints" ],
-      "repeats": true,
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input section x_fplo_in.mesh",
-      "name": "x_fplo_in.mesh",
-      "kindStr": "type_section",
-      "superNames": [ "x_fplo_in" ]
-    }, {
-      "description": "FPLO input x_fplo_in.mesh.radial_mesh",
-      "name": "x_fplo_in.mesh.radial_mesh",
-      "superNames": [ "x_fplo_in.mesh" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.mesh.radial_mesh.nr",
-      "name": "x_fplo_in.mesh.radial_mesh.nr",
-      "superNames": [ "x_fplo_in.mesh.radial_mesh" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.mesh.radial_mesh.rmin",
-      "name": "x_fplo_in.mesh.radial_mesh.rmin",
-      "superNames": [ "x_fplo_in.mesh.radial_mesh" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.mesh.radial_mesh.rmax",
-      "name": "x_fplo_in.mesh.radial_mesh.rmax",
-      "superNames": [ "x_fplo_in.mesh.radial_mesh" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.mesh.radial_mesh.rmax_factor",
-      "name": "x_fplo_in.mesh.radial_mesh.rmax_factor",
-      "superNames": [ "x_fplo_in.mesh.radial_mesh" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.mesh.atom_radial_mesh",
-      "name": "x_fplo_in.mesh.atom_radial_mesh",
-      "superNames": [ "x_fplo_in.mesh" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.mesh.atom_radial_mesh.nr",
-      "name": "x_fplo_in.mesh.atom_radial_mesh.nr",
-      "superNames": [ "x_fplo_in.mesh.atom_radial_mesh" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.mesh.atom_radial_mesh.rmin",
-      "name": "x_fplo_in.mesh.atom_radial_mesh.rmin",
-      "superNames": [ "x_fplo_in.mesh.atom_radial_mesh" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.mesh.atom_radial_mesh.rmax",
-      "name": "x_fplo_in.mesh.atom_radial_mesh.rmax",
-      "superNames": [ "x_fplo_in.mesh.atom_radial_mesh" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input section x_fplo_in.brillouin",
-      "name": "x_fplo_in.brillouin",
-      "kindStr": "type_section",
-      "superNames": [ "x_fplo_in" ]
-    }, {
-      "description": "FPLO input x_fplo_in.brillouin.bzone_integration",
-      "name": "x_fplo_in.brillouin.bzone_integration",
-      "superNames": [ "x_fplo_in.brillouin" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.brillouin.bzone_integration.metal",
-      "name": "x_fplo_in.brillouin.bzone_integration.metal",
-      "superNames": [ "x_fplo_in.brillouin.bzone_integration" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.brillouin.bzone_integration.nkxyz",
-      "name": "x_fplo_in.brillouin.bzone_integration.nkxyz",
-      "superNames": [ "x_fplo_in.brillouin.bzone_integration" ],
-      "repeats": true,
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.brillouin.mp_bzone_integration",
-      "name": "x_fplo_in.brillouin.mp_bzone_integration",
-      "superNames": [ "x_fplo_in.brillouin" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.brillouin.mp_bzone_integration.ne",
-      "name": "x_fplo_in.brillouin.mp_bzone_integration.ne",
-      "superNames": [ "x_fplo_in.brillouin.mp_bzone_integration" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.brillouin.mp_bzone_integration.range",
-      "name": "x_fplo_in.brillouin.mp_bzone_integration.range",
-      "superNames": [ "x_fplo_in.brillouin.mp_bzone_integration" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.brillouin.mp_bzone_integration.width",
-      "name": "x_fplo_in.brillouin.mp_bzone_integration.width",
-      "superNames": [ "x_fplo_in.brillouin.mp_bzone_integration" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.brillouin.mp_bzone_integration.norder",
-      "name": "x_fplo_in.brillouin.mp_bzone_integration.norder",
-      "superNames": [ "x_fplo_in.brillouin.mp_bzone_integration" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.brillouin.bzone_method",
-      "name": "x_fplo_in.brillouin.bzone_method",
-      "superNames": [ "x_fplo_in.brillouin" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.brillouin.bzone_method.type",
-      "name": "x_fplo_in.brillouin.bzone_method.type",
-      "superNames": [ "x_fplo_in.brillouin.bzone_method" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.brillouin.bzone_method.description",
-      "name": "x_fplo_in.brillouin.bzone_method.description",
-      "superNames": [ "x_fplo_in.brillouin.bzone_method" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.brillouin.bzone_kT",
-      "name": "x_fplo_in.brillouin.bzone_kT",
-      "superNames": [ "x_fplo_in.brillouin" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.brillouin.nband",
-      "name": "x_fplo_in.brillouin.nband",
-      "superNames": [ "x_fplo_in.brillouin" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input section x_fplo_in.bandstructure_plot",
-      "name": "x_fplo_in.bandstructure_plot",
-      "kindStr": "type_section",
-      "superNames": [ "x_fplo_in" ]
-    }, {
-      "description": "FPLO input x_fplo_in.bandstructure_plot.bandplot_control",
-      "name": "x_fplo_in.bandstructure_plot.bandplot_control",
-      "superNames": [ "x_fplo_in.bandstructure_plot" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.bandstructure_plot.bandplot_control.bandplot",
-      "name": "x_fplo_in.bandstructure_plot.bandplot_control.bandplot",
-      "superNames": [ "x_fplo_in.bandstructure_plot.bandplot_control" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.bandstructure_plot.bandplot_control.read_sympoints",
-      "name": "x_fplo_in.bandstructure_plot.bandplot_control.read_sympoints",
-      "superNames": [ "x_fplo_in.bandstructure_plot.bandplot_control" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.bandstructure_plot.bandplot_control.ndivisions",
-      "name": "x_fplo_in.bandstructure_plot.bandplot_control.ndivisions",
-      "superNames": [ "x_fplo_in.bandstructure_plot.bandplot_control" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.bandstructure_plot.bandplot_control.emin",
-      "name": "x_fplo_in.bandstructure_plot.bandplot_control.emin",
-      "superNames": [ "x_fplo_in.bandstructure_plot.bandplot_control" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.bandstructure_plot.bandplot_control.emax",
-      "name": "x_fplo_in.bandstructure_plot.bandplot_control.emax",
-      "superNames": [ "x_fplo_in.bandstructure_plot.bandplot_control" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.bandstructure_plot.bandplot_control.nptdos",
-      "name": "x_fplo_in.bandstructure_plot.bandplot_control.nptdos",
-      "superNames": [ "x_fplo_in.bandstructure_plot.bandplot_control" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.bandstructure_plot.bandplot_control.plot_idos",
-      "name": "x_fplo_in.bandstructure_plot.bandplot_control.plot_idos",
-      "superNames": [ "x_fplo_in.bandstructure_plot.bandplot_control" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.bandstructure_plot.bandplot_control.plot_ndos",
-      "name": "x_fplo_in.bandstructure_plot.bandplot_control.plot_ndos",
-      "superNames": [ "x_fplo_in.bandstructure_plot.bandplot_control" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.bandstructure_plot.bandplot_control.restrict_bands_to_window",
-      "name": "x_fplo_in.bandstructure_plot.bandplot_control.restrict_bands_to_window",
-      "superNames": [ "x_fplo_in.bandstructure_plot.bandplot_control" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.bandstructure_plot.bandplot_control.coeffout",
-      "name": "x_fplo_in.bandstructure_plot.bandplot_control.coeffout",
-      "superNames": [ "x_fplo_in.bandstructure_plot.bandplot_control" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.bandstructure_plot.bandweight_control",
-      "name": "x_fplo_in.bandstructure_plot.bandweight_control",
-      "superNames": [ "x_fplo_in.bandstructure_plot" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.bandstructure_plot.bandweight_control.bandweights",
-      "name": "x_fplo_in.bandstructure_plot.bandweight_control.bandweights",
-      "superNames": [ "x_fplo_in.bandstructure_plot.bandweight_control" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.bandstructure_plot.bandweight_control.bweight_rot",
-      "name": "x_fplo_in.bandstructure_plot.bandweight_control.bweight_rot",
-      "superNames": [ "x_fplo_in.bandstructure_plot.bandweight_control" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.bandstructure_plot.bandweight_control.z_axis",
-      "name": "x_fplo_in.bandstructure_plot.bandweight_control.z_axis",
-      "superNames": [ "x_fplo_in.bandstructure_plot.bandweight_control" ],
-      "repeats": true,
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.bandstructure_plot.bandweight_control.x_axis",
-      "name": "x_fplo_in.bandstructure_plot.bandweight_control.x_axis",
-      "superNames": [ "x_fplo_in.bandstructure_plot.bandweight_control" ],
-      "repeats": true,
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.bandstructure_plot.bandweight_control.bwdfilename",
-      "name": "x_fplo_in.bandstructure_plot.bandweight_control.bwdfilename",
-      "superNames": [ "x_fplo_in.bandstructure_plot.bandweight_control" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.bandstructure_plot.bandweight_control.frelprojection",
-      "name": "x_fplo_in.bandstructure_plot.bandweight_control.frelprojection",
-      "superNames": [ "x_fplo_in.bandstructure_plot.bandweight_control" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.bandstructure_plot.bandweight_control.frelprojection.type",
-      "name": "x_fplo_in.bandstructure_plot.bandweight_control.frelprojection.type",
-      "superNames": [ "x_fplo_in.bandstructure_plot.bandweight_control.frelprojection" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.bandstructure_plot.bandweight_control.frelprojection.description",
-      "name": "x_fplo_in.bandstructure_plot.bandweight_control.frelprojection.description",
-      "superNames": [ "x_fplo_in.bandstructure_plot.bandweight_control.frelprojection" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input section x_fplo_in.iteration_control",
-      "name": "x_fplo_in.iteration_control",
-      "kindStr": "type_section",
-      "superNames": [ "x_fplo_in" ]
-    }, {
-      "description": "FPLO input x_fplo_in.iteration_control.iteration_control",
-      "name": "x_fplo_in.iteration_control.iteration_control",
-      "superNames": [ "x_fplo_in.iteration_control" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.iteration_control.iteration_control.steps",
-      "name": "x_fplo_in.iteration_control.iteration_control.steps",
-      "superNames": [ "x_fplo_in.iteration_control.iteration_control" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.iteration_control.iteration_control.tolerance",
-      "name": "x_fplo_in.iteration_control.iteration_control.tolerance",
-      "superNames": [ "x_fplo_in.iteration_control.iteration_control" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.iteration_control.iteration_control.mixing",
-      "name": "x_fplo_in.iteration_control.iteration_control.mixing",
-      "superNames": [ "x_fplo_in.iteration_control.iteration_control" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.iteration_control.iteration_control.maxdim",
-      "name": "x_fplo_in.iteration_control.iteration_control.maxdim",
-      "superNames": [ "x_fplo_in.iteration_control.iteration_control" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.iteration_control.iteration_control.progress",
-      "name": "x_fplo_in.iteration_control.iteration_control.progress",
-      "superNames": [ "x_fplo_in.iteration_control.iteration_control" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.iteration_control.iteration_version",
-      "name": "x_fplo_in.iteration_control.iteration_version",
-      "superNames": [ "x_fplo_in.iteration_control" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.iteration_control.iteration_version.scheme",
-      "name": "x_fplo_in.iteration_control.iteration_version.scheme",
-      "superNames": [ "x_fplo_in.iteration_control.iteration_version" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.iteration_control.iteration_version.description",
-      "name": "x_fplo_in.iteration_control.iteration_version.description",
-      "superNames": [ "x_fplo_in.iteration_control.iteration_version" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.iteration_control.iteration_convergence_condition",
-      "name": "x_fplo_in.iteration_control.iteration_convergence_condition",
-      "superNames": [ "x_fplo_in.iteration_control" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.iteration_control.iteration_convergence_condition.type",
-      "name": "x_fplo_in.iteration_control.iteration_convergence_condition.type",
-      "superNames": [ "x_fplo_in.iteration_control.iteration_convergence_condition" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.iteration_control.iteration_convergence_condition.description",
-      "name": "x_fplo_in.iteration_control.iteration_convergence_condition.description",
-      "superNames": [ "x_fplo_in.iteration_control.iteration_convergence_condition" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.iteration_control.etot_tolerance",
-      "name": "x_fplo_in.iteration_control.etot_tolerance",
-      "superNames": [ "x_fplo_in.iteration_control" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.iteration_control.iterationvector_ratio",
-      "name": "x_fplo_in.iteration_control.iterationvector_ratio",
-      "superNames": [ "x_fplo_in.iteration_control" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.iteration_control.iterationvector_ratio.U",
-      "name": "x_fplo_in.iteration_control.iterationvector_ratio.U",
-      "superNames": [ "x_fplo_in.iteration_control.iterationvector_ratio" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input section x_fplo_in.forces",
-      "name": "x_fplo_in.forces",
-      "kindStr": "type_section",
-      "superNames": [ "x_fplo_in" ]
-    }, {
-      "description": "FPLO input x_fplo_in.forces.force_iteration_control",
-      "name": "x_fplo_in.forces.force_iteration_control",
-      "superNames": [ "x_fplo_in.forces" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.forces.force_iteration_control.steps",
-      "name": "x_fplo_in.forces.force_iteration_control.steps",
-      "superNames": [ "x_fplo_in.forces.force_iteration_control" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.forces.force_iteration_control.tolerance",
-      "name": "x_fplo_in.forces.force_iteration_control.tolerance",
-      "superNames": [ "x_fplo_in.forces.force_iteration_control" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.forces.force_iteration_control.maxdim",
-      "name": "x_fplo_in.forces.force_iteration_control.maxdim",
-      "superNames": [ "x_fplo_in.forces.force_iteration_control" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.forces.force_iteration_version",
-      "name": "x_fplo_in.forces.force_iteration_version",
-      "superNames": [ "x_fplo_in.forces" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.forces.force_iteration_version.scheme",
-      "name": "x_fplo_in.forces.force_iteration_version.scheme",
-      "superNames": [ "x_fplo_in.forces.force_iteration_version" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.forces.force_iteration_version.description",
-      "name": "x_fplo_in.forces.force_iteration_version.description",
-      "superNames": [ "x_fplo_in.forces.force_iteration_version" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.forces.force_in_each_step",
-      "name": "x_fplo_in.forces.force_in_each_step",
-      "superNames": [ "x_fplo_in.forces" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.forces.approx_nodndL_ewald",
-      "name": "x_fplo_in.forces.approx_nodndL_ewald",
-      "superNames": [ "x_fplo_in.forces" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.forces.force_mode",
-      "name": "x_fplo_in.forces.force_mode",
-      "superNames": [ "x_fplo_in.forces" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.forces.force_mode.mode",
-      "name": "x_fplo_in.forces.force_mode.mode",
-      "superNames": [ "x_fplo_in.forces.force_mode" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.forces.force_mode.description",
-      "name": "x_fplo_in.forces.force_mode.description",
-      "superNames": [ "x_fplo_in.forces.force_mode" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.forces.geomopt_sites",
-      "name": "x_fplo_in.forces.geomopt_sites",
-      "superNames": [ "x_fplo_in.forces" ],
-      "repeats": true,
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input section x_fplo_in.options",
-      "name": "x_fplo_in.options",
-      "kindStr": "type_section",
-      "superNames": [ "x_fplo_in" ]
-    }, {
-      "description": "FPLO input x_fplo_in.options.spin",
-      "name": "x_fplo_in.options.spin",
-      "superNames": [ "x_fplo_in.options" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.options.spin.mspin",
-      "name": "x_fplo_in.options.spin.mspin",
-      "superNames": [ "x_fplo_in.options.spin" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.options.spin.initial_spin_split",
-      "name": "x_fplo_in.options.spin.initial_spin_split",
-      "superNames": [ "x_fplo_in.options.spin" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.xc_potential",
-      "name": "x_fplo_in.options.xc_potential",
-      "superNames": [ "x_fplo_in.options" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.options.xc_potential.type",
-      "name": "x_fplo_in.options.xc_potential.type",
-      "superNames": [ "x_fplo_in.options.xc_potential" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.options.xc_potential.description",
-      "name": "x_fplo_in.options.xc_potential.description",
-      "superNames": [ "x_fplo_in.options.xc_potential" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.options.ex_field_strength",
-      "name": "x_fplo_in.options.ex_field_strength",
-      "superNames": [ "x_fplo_in.options" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.options.relativistic",
-      "name": "x_fplo_in.options.relativistic",
-      "superNames": [ "x_fplo_in.options" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.options.relativistic.type",
-      "name": "x_fplo_in.options.relativistic.type",
-      "superNames": [ "x_fplo_in.options.relativistic" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.options.relativistic.description",
-      "name": "x_fplo_in.options.relativistic.description",
-      "superNames": [ "x_fplo_in.options.relativistic" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.options.nuclear_model",
-      "name": "x_fplo_in.options.nuclear_model",
-      "superNames": [ "x_fplo_in.options" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.options.nuclear_model.type",
-      "name": "x_fplo_in.options.nuclear_model.type",
-      "superNames": [ "x_fplo_in.options.nuclear_model" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.options.nuclear_model.description",
-      "name": "x_fplo_in.options.nuclear_model.description",
-      "superNames": [ "x_fplo_in.options.nuclear_model" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.options.charges",
-      "name": "x_fplo_in.options.charges",
-      "superNames": [ "x_fplo_in.options" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.options.charges.chargemode",
-      "name": "x_fplo_in.options.charges.chargemode",
-      "superNames": [ "x_fplo_in.options.charges" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.options.charges.chargemode.type",
-      "name": "x_fplo_in.options.charges.chargemode.type",
-      "superNames": [ "x_fplo_in.options.charges.chargemode" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.options.charges.chargemode.description",
-      "name": "x_fplo_in.options.charges.chargemode.description",
-      "superNames": [ "x_fplo_in.options.charges.chargemode" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.options.charges.ionicity",
-      "name": "x_fplo_in.options.charges.ionicity",
-      "superNames": [ "x_fplo_in.options.charges" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.options.charges.make_vca",
-      "name": "x_fplo_in.options.charges.make_vca",
-      "superNames": [ "x_fplo_in.options.charges" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.charges.vca",
-      "name": "x_fplo_in.options.charges.vca",
-      "superNames": [ "x_fplo_in.options.charges" ],
-      "repeats": true,
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.options.charges.vca.sort",
-      "name": "x_fplo_in.options.charges.vca.sort",
-      "superNames": [ "x_fplo_in.options.charges.vca" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.options.charges.vca.Z",
-      "name": "x_fplo_in.options.charges.vca.Z",
-      "superNames": [ "x_fplo_in.options.charges.vca" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.options.spin_pop_type",
-      "name": "x_fplo_in.options.spin_pop_type",
-      "superNames": [ "x_fplo_in.options" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.options.spin_pop_type.type",
-      "name": "x_fplo_in.options.spin_pop_type.type",
-      "superNames": [ "x_fplo_in.options.spin_pop_type" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.options.spin_pop_type.description",
-      "name": "x_fplo_in.options.spin_pop_type.description",
-      "superNames": [ "x_fplo_in.options.spin_pop_type" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.options.quantization_axis",
-      "name": "x_fplo_in.options.quantization_axis",
-      "superNames": [ "x_fplo_in.options" ],
-      "repeats": true,
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options",
-      "name": "x_fplo_in.options.options",
-      "superNames": [ "x_fplo_in.options" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options.CALC_DOS",
-      "name": "x_fplo_in.options.options.CALC_DOS",
-      "superNames": [ "x_fplo_in.options.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options.FULLBZ",
-      "name": "x_fplo_in.options.options.FULLBZ",
-      "superNames": [ "x_fplo_in.options.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options.CALC_PLASMON_FREQ",
-      "name": "x_fplo_in.options.options.CALC_PLASMON_FREQ",
-      "superNames": [ "x_fplo_in.options.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options.EMPTY_LATTICE_TEST",
-      "name": "x_fplo_in.options.options.EMPTY_LATTICE_TEST",
-      "superNames": [ "x_fplo_in.options.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options.NO_DOS",
-      "name": "x_fplo_in.options.options.NO_DOS",
-      "superNames": [ "x_fplo_in.options.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options.PLOT_REALFUNC",
-      "name": "x_fplo_in.options.options.PLOT_REALFUNC",
-      "superNames": [ "x_fplo_in.options.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options.PLOT_BASIS",
-      "name": "x_fplo_in.options.options.PLOT_BASIS",
-      "superNames": [ "x_fplo_in.options.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options.TEST_LOI",
-      "name": "x_fplo_in.options.options.TEST_LOI",
-      "superNames": [ "x_fplo_in.options.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options.TEST_DIAGNO",
-      "name": "x_fplo_in.options.options.TEST_DIAGNO",
-      "superNames": [ "x_fplo_in.options.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options.TEST_SYMMETRIZATION",
-      "name": "x_fplo_in.options.options.TEST_SYMMETRIZATION",
-      "superNames": [ "x_fplo_in.options.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options.TEST_HS_SYM",
-      "name": "x_fplo_in.options.options.TEST_HS_SYM",
-      "superNames": [ "x_fplo_in.options.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options.PROT_PRINT_BASIS",
-      "name": "x_fplo_in.options.options.PROT_PRINT_BASIS",
-      "superNames": [ "x_fplo_in.options.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options.PROT_MAKELATTICE",
-      "name": "x_fplo_in.options.options.PROT_MAKELATTICE",
-      "superNames": [ "x_fplo_in.options.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options.PROT_STRUCTURE_PRNT",
-      "name": "x_fplo_in.options.options.PROT_STRUCTURE_PRNT",
-      "superNames": [ "x_fplo_in.options.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options.PROT_TCI",
-      "name": "x_fplo_in.options.options.PROT_TCI",
-      "superNames": [ "x_fplo_in.options.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options.NO_SYMMETRYTEST",
-      "name": "x_fplo_in.options.options.NO_SYMMETRYTEST",
-      "superNames": [ "x_fplo_in.options.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options.NO_POTENTIAL",
-      "name": "x_fplo_in.options.options.NO_POTENTIAL",
-      "superNames": [ "x_fplo_in.options.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options.NO_CORE",
-      "name": "x_fplo_in.options.options.NO_CORE",
-      "superNames": [ "x_fplo_in.options.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options.NO_POPANALYSIS",
-      "name": "x_fplo_in.options.options.NO_POPANALYSIS",
-      "superNames": [ "x_fplo_in.options.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options.NO_LOI",
-      "name": "x_fplo_in.options.options.NO_LOI",
-      "superNames": [ "x_fplo_in.options.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options.NO_BASIS",
-      "name": "x_fplo_in.options.options.NO_BASIS",
-      "superNames": [ "x_fplo_in.options.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.options.NO_EFCH",
-      "name": "x_fplo_in.options.options.NO_EFCH",
-      "superNames": [ "x_fplo_in.options.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.verbosity_level",
-      "name": "x_fplo_in.options.verbosity_level",
-      "superNames": [ "x_fplo_in.options" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.options.verbosity_level.type",
-      "name": "x_fplo_in.options.verbosity_level.type",
-      "superNames": [ "x_fplo_in.options.verbosity_level" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.options.verbosity_level.description",
-      "name": "x_fplo_in.options.verbosity_level.description",
-      "superNames": [ "x_fplo_in.options.verbosity_level" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.options.fsmoment",
-      "name": "x_fplo_in.options.fsmoment",
-      "superNames": [ "x_fplo_in.options" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.options.fsmoment.moment",
-      "name": "x_fplo_in.options.fsmoment.moment",
-      "superNames": [ "x_fplo_in.options.fsmoment" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.options.fsmoment.fsm",
-      "name": "x_fplo_in.options.fsmoment.fsm",
-      "superNames": [ "x_fplo_in.options.fsmoment" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.options.calc_etot",
-      "name": "x_fplo_in.options.calc_etot",
-      "superNames": [ "x_fplo_in.options" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input section x_fplo_in.cpa",
-      "name": "x_fplo_in.cpa",
-      "kindStr": "type_section",
-      "superNames": [ "x_fplo_in" ]
-    }, {
-      "description": "FPLO input x_fplo_in.cpa.cpa_control",
-      "name": "x_fplo_in.cpa.cpa_control",
-      "superNames": [ "x_fplo_in.cpa" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.cpa.cpa_control.emin0",
-      "name": "x_fplo_in.cpa.cpa_control.emin0",
-      "superNames": [ "x_fplo_in.cpa.cpa_control" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.cpa.cpa_control.emax0",
-      "name": "x_fplo_in.cpa.cpa_control.emax0",
-      "superNames": [ "x_fplo_in.cpa.cpa_control" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.cpa.cpa_control.nec",
-      "name": "x_fplo_in.cpa.cpa_control.nec",
-      "superNames": [ "x_fplo_in.cpa.cpa_control" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.cpa.cpa_control.max_se_loops",
-      "name": "x_fplo_in.cpa.cpa_control.max_se_loops",
-      "superNames": [ "x_fplo_in.cpa.cpa_control" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.cpa.cpa_control.eimag",
-      "name": "x_fplo_in.cpa.cpa_control.eimag",
-      "superNames": [ "x_fplo_in.cpa.cpa_control" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.cpa.cpa_fermi_control",
-      "name": "x_fplo_in.cpa.cpa_fermi_control",
-      "superNames": [ "x_fplo_in.cpa" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.cpa.cpa_fermi_control.efermi0",
-      "name": "x_fplo_in.cpa.cpa_fermi_control.efermi0",
-      "superNames": [ "x_fplo_in.cpa.cpa_fermi_control" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.cpa.cpa_fermi_control.slop_0",
-      "name": "x_fplo_in.cpa.cpa_fermi_control.slop_0",
-      "superNames": [ "x_fplo_in.cpa.cpa_fermi_control" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.cpa.cpa_fermi_control.slop_min",
-      "name": "x_fplo_in.cpa.cpa_fermi_control.slop_min",
-      "superNames": [ "x_fplo_in.cpa.cpa_fermi_control" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.cpa.cpa_fermi_control.max_ef_loops",
-      "name": "x_fplo_in.cpa.cpa_fermi_control.max_ef_loops",
-      "superNames": [ "x_fplo_in.cpa.cpa_fermi_control" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.cpa.cpa_fermi_method",
-      "name": "x_fplo_in.cpa.cpa_fermi_method",
-      "superNames": [ "x_fplo_in.cpa" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.cpa.cpa_fermi_method.type",
-      "name": "x_fplo_in.cpa.cpa_fermi_method.type",
-      "superNames": [ "x_fplo_in.cpa.cpa_fermi_method" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.cpa.cpa_fermi_method.description",
-      "name": "x_fplo_in.cpa.cpa_fermi_method.description",
-      "superNames": [ "x_fplo_in.cpa.cpa_fermi_method" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.cpa.cpa_dos",
-      "name": "x_fplo_in.cpa.cpa_dos",
-      "superNames": [ "x_fplo_in.cpa" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.cpa.cpa_dos.ne",
-      "name": "x_fplo_in.cpa.cpa_dos.ne",
-      "superNames": [ "x_fplo_in.cpa.cpa_dos" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.cpa.cpa_dos.eimag",
-      "name": "x_fplo_in.cpa.cpa_dos.eimag",
-      "superNames": [ "x_fplo_in.cpa.cpa_dos" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.cpa.cpa_bloch_spectral_density",
-      "name": "x_fplo_in.cpa.cpa_bloch_spectral_density",
-      "superNames": [ "x_fplo_in.cpa" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.cpa.cpa_bloch_spectral_density.ne",
-      "name": "x_fplo_in.cpa.cpa_bloch_spectral_density.ne",
-      "superNames": [ "x_fplo_in.cpa.cpa_bloch_spectral_density" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.cpa.cpa_bloch_spectral_density.eimag",
-      "name": "x_fplo_in.cpa.cpa_bloch_spectral_density.eimag",
-      "superNames": [ "x_fplo_in.cpa.cpa_bloch_spectral_density" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input section x_fplo_in.numerics",
-      "name": "x_fplo_in.numerics",
-      "kindStr": "type_section",
-      "superNames": [ "x_fplo_in" ]
-    }, {
-      "description": "FPLO input x_fplo_in.numerics.interpolation",
-      "name": "x_fplo_in.numerics.interpolation",
-      "superNames": [ "x_fplo_in.numerics" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.numerics.interpolation.degree",
-      "name": "x_fplo_in.numerics.interpolation.degree",
-      "superNames": [ "x_fplo_in.numerics.interpolation" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.numerics.one_center_integrals",
-      "name": "x_fplo_in.numerics.one_center_integrals",
-      "superNames": [ "x_fplo_in.numerics" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.numerics.one_center_integrals.nr",
-      "name": "x_fplo_in.numerics.one_center_integrals.nr",
-      "superNames": [ "x_fplo_in.numerics.one_center_integrals" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.numerics.coulomb_energy_calc",
-      "name": "x_fplo_in.numerics.coulomb_energy_calc",
-      "superNames": [ "x_fplo_in.numerics" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.numerics.coulomb_energy_calc.nxi",
-      "name": "x_fplo_in.numerics.coulomb_energy_calc.nxi",
-      "superNames": [ "x_fplo_in.numerics.coulomb_energy_calc" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.numerics.coulomb_energy_calc.neta",
-      "name": "x_fplo_in.numerics.coulomb_energy_calc.neta",
-      "superNames": [ "x_fplo_in.numerics.coulomb_energy_calc" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.numerics.overlap_density_calc",
-      "name": "x_fplo_in.numerics.overlap_density_calc",
-      "superNames": [ "x_fplo_in.numerics" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.numerics.overlap_density_calc.nr",
-      "name": "x_fplo_in.numerics.overlap_density_calc.nr",
-      "superNames": [ "x_fplo_in.numerics.overlap_density_calc" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.numerics.overlap_density_calc.neta",
-      "name": "x_fplo_in.numerics.overlap_density_calc.neta",
-      "superNames": [ "x_fplo_in.numerics.overlap_density_calc" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.numerics.cutoff_tolerances",
-      "name": "x_fplo_in.numerics.cutoff_tolerances",
-      "superNames": [ "x_fplo_in.numerics" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.numerics.cutoff_tolerances.dens",
-      "name": "x_fplo_in.numerics.cutoff_tolerances.dens",
-      "superNames": [ "x_fplo_in.numerics.cutoff_tolerances" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.numerics.cutoff_tolerances.pot",
-      "name": "x_fplo_in.numerics.cutoff_tolerances.pot",
-      "superNames": [ "x_fplo_in.numerics.cutoff_tolerances" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.numerics.cutoff_tolerances.orbital",
-      "name": "x_fplo_in.numerics.cutoff_tolerances.orbital",
-      "superNames": [ "x_fplo_in.numerics.cutoff_tolerances" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.numerics.ewald_parameter",
-      "name": "x_fplo_in.numerics.ewald_parameter",
-      "superNames": [ "x_fplo_in.numerics" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.numerics.ewald_parameter.cutoff",
-      "name": "x_fplo_in.numerics.ewald_parameter.cutoff",
-      "superNames": [ "x_fplo_in.numerics.ewald_parameter" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.numerics.ewald_parameter.eps_r",
-      "name": "x_fplo_in.numerics.ewald_parameter.eps_r",
-      "superNames": [ "x_fplo_in.numerics.ewald_parameter" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.numerics.ewald_parameter.eps_g",
-      "name": "x_fplo_in.numerics.ewald_parameter.eps_g",
-      "superNames": [ "x_fplo_in.numerics.ewald_parameter" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.numerics.symtest",
-      "name": "x_fplo_in.numerics.symtest",
-      "superNames": [ "x_fplo_in.numerics" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.numerics.symtest.tol",
-      "name": "x_fplo_in.numerics.symtest.tol",
-      "superNames": [ "x_fplo_in.numerics.symtest" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.numerics.nfft_ewp_per_site",
-      "name": "x_fplo_in.numerics.nfft_ewp_per_site",
-      "superNames": [ "x_fplo_in.numerics" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input section x_fplo_in.LSDA_U",
-      "name": "x_fplo_in.LSDA_U",
-      "kindStr": "type_section",
-      "superNames": [ "x_fplo_in" ]
-    }, {
-      "description": "FPLO input x_fplo_in.LSDA_U.make_lsdau",
-      "name": "x_fplo_in.LSDA_U.make_lsdau",
-      "superNames": [ "x_fplo_in.LSDA_U" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.LSDA_U.lsdau_projection",
-      "name": "x_fplo_in.LSDA_U.lsdau_projection",
-      "superNames": [ "x_fplo_in.LSDA_U" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.LSDA_U.lsdau_projection.type",
-      "name": "x_fplo_in.LSDA_U.lsdau_projection.type",
-      "superNames": [ "x_fplo_in.LSDA_U.lsdau_projection" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.LSDA_U.lsdau_projection.description",
-      "name": "x_fplo_in.LSDA_U.lsdau_projection.description",
-      "superNames": [ "x_fplo_in.LSDA_U.lsdau_projection" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.LSDA_U.lsdau_functional",
-      "name": "x_fplo_in.LSDA_U.lsdau_functional",
-      "superNames": [ "x_fplo_in.LSDA_U" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.LSDA_U.lsdau_functional.type",
-      "name": "x_fplo_in.LSDA_U.lsdau_functional.type",
-      "superNames": [ "x_fplo_in.LSDA_U.lsdau_functional" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.LSDA_U.lsdau_functional.description",
-      "name": "x_fplo_in.LSDA_U.lsdau_functional.description",
-      "superNames": [ "x_fplo_in.LSDA_U.lsdau_functional" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.LSDA_U.lsdau_dmat_mode",
-      "name": "x_fplo_in.LSDA_U.lsdau_dmat_mode",
-      "superNames": [ "x_fplo_in.LSDA_U" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.LSDA_U.lsdau_dmat_mode.type",
-      "name": "x_fplo_in.LSDA_U.lsdau_dmat_mode.type",
-      "superNames": [ "x_fplo_in.LSDA_U.lsdau_dmat_mode" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.LSDA_U.lsdau_dmat_mode.description",
-      "name": "x_fplo_in.LSDA_U.lsdau_dmat_mode.description",
-      "superNames": [ "x_fplo_in.LSDA_U.lsdau_dmat_mode" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.LSDA_U.lsdau_dmat_deviation",
-      "name": "x_fplo_in.LSDA_U.lsdau_dmat_deviation",
-      "superNames": [ "x_fplo_in.LSDA_U" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.LSDA_U.lsdau_defs",
-      "name": "x_fplo_in.LSDA_U.lsdau_defs",
-      "superNames": [ "x_fplo_in.LSDA_U" ],
-      "repeats": true,
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.LSDA_U.lsdau_defs.sort",
-      "name": "x_fplo_in.LSDA_U.lsdau_defs.sort",
-      "superNames": [ "x_fplo_in.LSDA_U.lsdau_defs" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.LSDA_U.lsdau_defs.state",
-      "name": "x_fplo_in.LSDA_U.lsdau_defs.state",
-      "superNames": [ "x_fplo_in.LSDA_U.lsdau_defs" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.LSDA_U.lsdau_defs.f_slater",
-      "name": "x_fplo_in.LSDA_U.lsdau_defs.f_slater",
-      "superNames": [ "x_fplo_in.LSDA_U.lsdau_defs" ],
-      "repeats": true,
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input section x_fplo_in.OPC",
-      "name": "x_fplo_in.OPC",
-      "kindStr": "type_section",
-      "superNames": [ "x_fplo_in" ]
-    }, {
-      "description": "FPLO input x_fplo_in.OPC.make_opc",
-      "name": "x_fplo_in.OPC.make_opc",
-      "superNames": [ "x_fplo_in.OPC" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.OPC.opc_projection",
-      "name": "x_fplo_in.OPC.opc_projection",
-      "superNames": [ "x_fplo_in.OPC" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.OPC.opc_projection.type",
-      "name": "x_fplo_in.OPC.opc_projection.type",
-      "superNames": [ "x_fplo_in.OPC.opc_projection" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.OPC.opc_projection.description",
-      "name": "x_fplo_in.OPC.opc_projection.description",
-      "superNames": [ "x_fplo_in.OPC.opc_projection" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.OPC.opc_functional",
-      "name": "x_fplo_in.OPC.opc_functional",
-      "superNames": [ "x_fplo_in.OPC" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.OPC.opc_functional.type",
-      "name": "x_fplo_in.OPC.opc_functional.type",
-      "superNames": [ "x_fplo_in.OPC.opc_functional" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.OPC.opc_functional.description",
-      "name": "x_fplo_in.OPC.opc_functional.description",
-      "superNames": [ "x_fplo_in.OPC.opc_functional" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.OPC.opc_defs",
-      "name": "x_fplo_in.OPC.opc_defs",
-      "superNames": [ "x_fplo_in.OPC" ],
-      "repeats": true,
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.OPC.opc_defs.sort",
-      "name": "x_fplo_in.OPC.opc_defs.sort",
-      "superNames": [ "x_fplo_in.OPC.opc_defs" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.OPC.opc_defs.state",
-      "name": "x_fplo_in.OPC.opc_defs.state",
-      "superNames": [ "x_fplo_in.OPC.opc_defs" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input section x_fplo_in.Advanced_output",
-      "name": "x_fplo_in.Advanced_output",
-      "kindStr": "type_section",
-      "superNames": [ "x_fplo_in" ]
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.ldossites",
-      "name": "x_fplo_in.Advanced_output.ldossites",
-      "superNames": [ "x_fplo_in.Advanced_output" ],
-      "repeats": true,
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids_active",
-      "name": "x_fplo_in.Advanced_output.grids_active",
-      "superNames": [ "x_fplo_in.Advanced_output" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids_stop_after",
-      "name": "x_fplo_in.Advanced_output.grids_stop_after",
-      "superNames": [ "x_fplo_in.Advanced_output" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids",
-      "name": "x_fplo_in.Advanced_output.grids",
-      "superNames": [ "x_fplo_in.Advanced_output" ],
-      "repeats": true,
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.basis",
-      "name": "x_fplo_in.Advanced_output.grids.basis",
-      "superNames": [ "x_fplo_in.Advanced_output.grids" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.basis.type",
-      "name": "x_fplo_in.Advanced_output.grids.basis.type",
-      "superNames": [ "x_fplo_in.Advanced_output.grids.basis" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.basis.description",
-      "name": "x_fplo_in.Advanced_output.grids.basis.description",
-      "superNames": [ "x_fplo_in.Advanced_output.grids.basis" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.direction1",
-      "name": "x_fplo_in.Advanced_output.grids.direction1",
-      "superNames": [ "x_fplo_in.Advanced_output.grids" ],
-      "repeats": true,
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.direction2",
-      "name": "x_fplo_in.Advanced_output.grids.direction2",
-      "superNames": [ "x_fplo_in.Advanced_output.grids" ],
-      "repeats": true,
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.direction3",
-      "name": "x_fplo_in.Advanced_output.grids.direction3",
-      "superNames": [ "x_fplo_in.Advanced_output.grids" ],
-      "repeats": true,
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.origin",
-      "name": "x_fplo_in.Advanced_output.grids.origin",
-      "superNames": [ "x_fplo_in.Advanced_output.grids" ],
-      "repeats": true,
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.subdivision",
-      "name": "x_fplo_in.Advanced_output.grids.subdivision",
-      "superNames": [ "x_fplo_in.Advanced_output.grids" ],
-      "repeats": true,
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.file",
-      "name": "x_fplo_in.Advanced_output.grids.file",
-      "superNames": [ "x_fplo_in.Advanced_output.grids" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.InclPeriodicPoints",
-      "name": "x_fplo_in.Advanced_output.grids.InclPeriodicPoints",
-      "superNames": [ "x_fplo_in.Advanced_output.grids" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.createOpenDX",
-      "name": "x_fplo_in.Advanced_output.grids.createOpenDX",
-      "superNames": [ "x_fplo_in.Advanced_output.grids" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.quantities",
-      "name": "x_fplo_in.Advanced_output.grids.quantities",
-      "superNames": [ "x_fplo_in.Advanced_output.grids" ],
-      "repeats": true,
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.quantities.type",
-      "name": "x_fplo_in.Advanced_output.grids.quantities.type",
-      "superNames": [ "x_fplo_in.Advanced_output.grids.quantities" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.quantities.description",
-      "name": "x_fplo_in.Advanced_output.grids.quantities.description",
-      "superNames": [ "x_fplo_in.Advanced_output.grids.quantities" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.outputdata",
-      "name": "x_fplo_in.Advanced_output.grids.outputdata",
-      "superNames": [ "x_fplo_in.Advanced_output.grids" ],
-      "repeats": true,
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.outputdata.type",
-      "name": "x_fplo_in.Advanced_output.grids.outputdata.type",
-      "superNames": [ "x_fplo_in.Advanced_output.grids.outputdata" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.outputdata.description",
-      "name": "x_fplo_in.Advanced_output.grids.outputdata.description",
-      "superNames": [ "x_fplo_in.Advanced_output.grids.outputdata" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.scfwavefnctwindow",
-      "name": "x_fplo_in.Advanced_output.grids.scfwavefnctwindow",
-      "superNames": [ "x_fplo_in.Advanced_output.grids" ],
-      "repeats": true,
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.energywindows",
-      "name": "x_fplo_in.Advanced_output.grids.energywindows",
-      "superNames": [ "x_fplo_in.Advanced_output.grids" ],
-      "repeats": true,
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.energywindows.name",
-      "name": "x_fplo_in.Advanced_output.grids.energywindows.name",
-      "superNames": [ "x_fplo_in.Advanced_output.grids.energywindows" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.energywindows.sections",
-      "name": "x_fplo_in.Advanced_output.grids.energywindows.sections",
-      "superNames": [ "x_fplo_in.Advanced_output.grids.energywindows" ],
-      "repeats": true,
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.energywindows.sections.emin",
-      "name": "x_fplo_in.Advanced_output.grids.energywindows.sections.emin",
-      "superNames": [ "x_fplo_in.Advanced_output.grids.energywindows.sections" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.energywindows.sections.emax",
-      "name": "x_fplo_in.Advanced_output.grids.energywindows.sections.emax",
-      "superNames": [ "x_fplo_in.Advanced_output.grids.energywindows.sections" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.energywindows.sections.de",
-      "name": "x_fplo_in.Advanced_output.grids.energywindows.sections.de",
-      "superNames": [ "x_fplo_in.Advanced_output.grids.energywindows.sections" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.energywindows.sections.spin",
-      "name": "x_fplo_in.Advanced_output.grids.energywindows.sections.spin",
-      "superNames": [ "x_fplo_in.Advanced_output.grids.energywindows.sections" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.energywindows.sections.spin.type",
-      "name": "x_fplo_in.Advanced_output.grids.energywindows.sections.spin.type",
-      "superNames": [ "x_fplo_in.Advanced_output.grids.energywindows.sections.spin" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.energywindows.sections.spin.description",
-      "name": "x_fplo_in.Advanced_output.grids.energywindows.sections.spin.description",
-      "superNames": [ "x_fplo_in.Advanced_output.grids.energywindows.sections.spin" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.kresolved",
-      "name": "x_fplo_in.Advanced_output.grids.kresolved",
-      "superNames": [ "x_fplo_in.Advanced_output.grids" ],
-      "repeats": true,
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.kresolved.name",
-      "name": "x_fplo_in.Advanced_output.grids.kresolved.name",
-      "superNames": [ "x_fplo_in.Advanced_output.grids.kresolved" ],
-      "dtypeStr": "C"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.kresolved.kpoint",
-      "name": "x_fplo_in.Advanced_output.grids.kresolved.kpoint",
-      "superNames": [ "x_fplo_in.Advanced_output.grids.kresolved" ],
-      "repeats": true,
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.kresolved.bandindices",
-      "name": "x_fplo_in.Advanced_output.grids.kresolved.bandindices",
-      "superNames": [ "x_fplo_in.Advanced_output.grids.kresolved" ],
-      "repeats": true,
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.grids.kresolved.energywindow",
-      "name": "x_fplo_in.Advanced_output.grids.kresolved.energywindow",
-      "superNames": [ "x_fplo_in.Advanced_output.grids.kresolved" ],
-      "repeats": true,
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.topological_insulator",
-      "name": "x_fplo_in.Advanced_output.topological_insulator",
-      "superNames": [ "x_fplo_in.Advanced_output" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.topological_insulator.active",
-      "name": "x_fplo_in.Advanced_output.topological_insulator.active",
-      "superNames": [ "x_fplo_in.Advanced_output.topological_insulator" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.optics",
-      "name": "x_fplo_in.Advanced_output.optics",
-      "superNames": [ "x_fplo_in.Advanced_output" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.optics.active",
-      "name": "x_fplo_in.Advanced_output.optics.active",
-      "superNames": [ "x_fplo_in.Advanced_output.optics" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.optics.jointdos",
-      "name": "x_fplo_in.Advanced_output.optics.jointdos",
-      "superNames": [ "x_fplo_in.Advanced_output.optics" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.optics.bandoutput",
-      "name": "x_fplo_in.Advanced_output.optics.bandoutput",
-      "superNames": [ "x_fplo_in.Advanced_output.optics" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.optics.stopafter",
-      "name": "x_fplo_in.Advanced_output.optics.stopafter",
-      "superNames": [ "x_fplo_in.Advanced_output.optics" ],
-      "dtypeStr": "b"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.optics.energy",
-      "name": "x_fplo_in.Advanced_output.optics.energy",
-      "superNames": [ "x_fplo_in.Advanced_output.optics" ],
-      "kindStr": "type_section"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.optics.energy.ne",
-      "name": "x_fplo_in.Advanced_output.optics.energy.ne",
-      "superNames": [ "x_fplo_in.Advanced_output.optics.energy" ],
-      "dtypeStr": "i"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.optics.energy.emin",
-      "name": "x_fplo_in.Advanced_output.optics.energy.emin",
-      "superNames": [ "x_fplo_in.Advanced_output.optics.energy" ],
-      "dtypeStr": "f"
-    }, {
-      "description": "FPLO input x_fplo_in.Advanced_output.optics.energy.emax",
-      "name": "x_fplo_in.Advanced_output.optics.energy.emax",
-      "superNames": [ "x_fplo_in.Advanced_output.optics.energy" ],
-      "dtypeStr": "f"
-    }
-  ]
-}
diff --git a/gulpparser/nomad_meta_info/fplo.nomadmetainfo.json b/gulpparser/nomad_meta_info/fplo.nomadmetainfo.json
deleted file mode 100644
index b9d9c289c447a06cf4e762e483bdf4edaaacd53c..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/fplo.nomadmetainfo.json
+++ /dev/null
@@ -1,162 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the FPLO parser, all names are expected to start with x_fplo_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }, {
-      "relativePath": "fplo.temporaries.nomadmetainfo.json"
-    }, {
-      "relativePath": "fplo.input.autogenerated.nomadmetainfo.json"
-    }],
-  "metaInfos": [
-    {
-      "description": "FPLO sub version",
-      "name": "x_fplo_program_version_sub",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "FPLO compilation options",
-      "name": "x_fplo_program_compilation_options",
-      "dtypeStr": "C",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Reciprocal Lattice vectors (in Cartesian coordinates). The first index runs over the $x,y,z$ Cartesian coordinates, and the second index runs over the 3 lattice vectors.",
-      "dtypeStr": "f",
-      "name": "x_fplo_reciprocal_cell",
-      "repeats": false,
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "configuration_core"
-      ],
-      "units": "1/m"
-    }, {
-      "description": "FPLO-internal index for each atom",
-      "name": "x_fplo_atom_idx",
-      "dtypeStr": "i",
-      "shape": ["number_of_atoms"],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Wyckoff position index of each atom",
-      "name": "x_fplo_atom_wyckoff_idx",
-      "dtypeStr": "i",
-      "shape": ["number_of_atoms"],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "CPA block of each atom",
-      "name": "x_fplo_atom_cpa_block",
-      "dtypeStr": "i",
-      "shape": ["number_of_atoms"],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "FPLO structure type: Crystal/Molecule",
-      "name": "x_fplo_structure_type",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "FPLO number xc functional",
-      "name": "x_fplo_xc_functional_number",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "FPLO notation of xc functional",
-      "name": "x_fplo_xc_functional",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "FPLO notation of DFT+U projection",
-      "name": "x_fplo_dft_plus_u_projection_type",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "FPLO notation of DFT+U functional",
-      "name": "x_fplo_dft_plus_u_functional",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "FPLO: Atom/Orbital dependent DFT+U property: element",
-      "name": "x_fplo_dft_plus_u_orbital_element",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_dft_plus_u_orbital"
-      ]
-    }, {
-      "description": "FPLO: Atom/Orbital dependent DFT+U property: species index",
-      "name": "x_fplo_dft_plus_u_orbital_species",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_dft_plus_u_orbital"
-      ]
-    }, {
-      "description": "FPLO: Atom/Orbital dependent DFT+U property: value F0",
-      "name": "x_fplo_dft_plus_u_orbital_F0",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "energy_value",
-        "section_dft_plus_u_orbital"
-      ]
-    }, {
-      "description": "FPLO: Atom/Orbital dependent DFT+U property: value F2",
-      "name": "x_fplo_dft_plus_u_orbital_F2",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "energy_value",
-        "section_dft_plus_u_orbital"
-      ]
-    }, {
-      "description": "FPLO: Atom/Orbital dependent DFT+U property: value F4",
-      "name": "x_fplo_dft_plus_u_orbital_F4",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "energy_value",
-        "section_dft_plus_u_orbital"
-      ]
-    }, {
-      "description": "FPLO: Atom/Orbital dependent DFT+U property: value F6",
-      "name": "x_fplo_dft_plus_u_orbital_F6",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "energy_value",
-        "section_dft_plus_u_orbital"
-      ]
-    }
-  ]
-}
diff --git a/gulpparser/nomad_meta_info/fplo.temporaries.nomadmetainfo.json b/gulpparser/nomad_meta_info/fplo.temporaries.nomadmetainfo.json
deleted file mode 100644
index 2459bfad0f9ca433d90f358f2ab7f17b38ceec2d..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/fplo.temporaries.nomadmetainfo.json
+++ /dev/null
@@ -1,278 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info for temporaries used by the FPLO parser, all names are expected to start with x_fplo_t_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [
-    {
-      "description": "temporary: FPLO main version",
-      "name": "x_fplo_t_program_version_main",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "temporary: FPLO release number",
-      "name": "x_fplo_t_program_version_release",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "temporary: FPLO run hosts",
-      "name": "x_fplo_t_run_hosts",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Temporary storage for direct lattice vectors, x-component",
-      "name": "x_fplo_t_vec_a_x",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Temporary storage for direct lattice vectors, y-component",
-      "name": "x_fplo_t_vec_a_y",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Temporary storage for direct lattice vectors, z-component",
-      "name": "x_fplo_t_vec_a_z",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Temporary storage for reciprocal lattice vectors, x-component",
-      "name": "x_fplo_t_vec_b_x",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Temporary storage for reciprocal lattice vectors, y-component",
-      "name": "x_fplo_t_vec_b_y",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Temporary storage for reciprocal lattice vectors, z-component",
-      "name": "x_fplo_t_vec_b_z",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Temporary storage for atom positions, x-component",
-      "name": "x_fplo_t_atom_positions_x",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Temporary storage for atom positions, y-component",
-      "name": "x_fplo_t_atom_positions_y",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Temporary storage for atom positions, z-component",
-      "name": "x_fplo_t_atom_positions_z",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Temporary storage for FPLO atom index",
-      "name": "x_fplo_t_atom_idx",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Temporary storage for FPLO atom labels",
-      "name": "x_fplo_t_atom_labels",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Temporary storage for FPLO Wyckoff position index of each atom",
-      "name": "x_fplo_t_atom_wyckoff_idx",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Temporary storage for FPLO CPA block of each atom",
-      "name": "x_fplo_t_atom_cpa_block",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Temporary storage for FPLO relativistic method",
-      "name": "x_fplo_t_relativity_method",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U species",
-      "name": "x_fplo_t_dft_plus_u_species_subshell_species",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U element",
-      "name": "x_fplo_t_dft_plus_u_species_subshell_element",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U (n,l)subshell",
-      "name": "x_fplo_t_dft_plus_u_species_subshell_subshell",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U F0",
-      "name": "x_fplo_t_dft_plus_u_species_subshell_F0",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U F2",
-      "name": "x_fplo_t_dft_plus_u_species_subshell_F2",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U F4",
-      "name": "x_fplo_t_dft_plus_u_species_subshell_F4",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U F6",
-      "name": "x_fplo_t_dft_plus_u_species_subshell_F6",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U U",
-      "name": "x_fplo_t_dft_plus_u_species_subshell_U",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U J",
-      "name": "x_fplo_t_dft_plus_u_species_subshell_J",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Temporary storage for FPLO per site DFT+U index",
-      "name": "x_fplo_t_dft_plus_u_site_index",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Temporary storage for FPLO per site DFT+U element",
-      "name": "x_fplo_t_dft_plus_u_site_element",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Temporary storage for FPLO per site DFT+U species",
-      "name": "x_fplo_t_dft_plus_u_site_species",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Temporary storage for FPLO per site DFT+U (n,l)subshell",
-      "name": "x_fplo_t_dft_plus_u_site_subshell",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Temporary storage for FPLO per site DFT+U ubi1",
-      "name": "x_fplo_t_dft_plus_u_site_ubi1",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Temporary storage for FPLO per site DFT+U ubi2",
-      "name": "x_fplo_t_dft_plus_u_site_ubi2",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Temporary storage for FPLO Fermi energy in iteration",
-      "name": "x_fplo_t_energy_reference_fermi_iteration",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "energy_type_reference",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }
-  ]
-}
diff --git a/gulpparser/nomad_meta_info/gamess.nomadmetainfo.json b/gulpparser/nomad_meta_info/gamess.nomadmetainfo.json
deleted file mode 100644
index e151316e56b8fd2d9ec5641d458e23aa61222650..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/gamess.nomadmetainfo.json
+++ /dev/null
@@ -1,695 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the gamess parser, all names are expected to start with x_gamess",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "values of eigenenergies for alpha MOs",
-      "dtypeStr": "C",
-      "name": "x_gamess_alpha_eigenvalues_values",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "Initial positions of all the atoms, in Cartesian coordinates.",
-      "dtypeStr": "f",
-      "name": "x_gamess_atom_positions_initial",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "configuration_core"
-      ],
-      "units": "m"
-    }, {
-      "description": "Initial positions of all the atoms, in Cartesian coordinates.",
-      "dtypeStr": "f",
-      "name": "x_gamess_atom_positions",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "x_gamess_section_geometry"
-      ],
-      "units": "m"
-    }, {
-      "description": "x coordinate for the atoms of the initial geometry",
-      "dtypeStr": "f",
-      "name": "x_gamess_atom_x_coord_initial",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "x coordinate for the atoms",
-      "dtypeStr": "f",
-      "name": "x_gamess_atom_x_coord",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_geometry"
-      ],
-      "units": "m"
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_gamess_atom_x_force",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_atom_forces"
-      ],
-      "units": "N"
-    }, {
-      "description": "y coordinate for the atoms of the initial geometry",
-      "dtypeStr": "f",
-      "name": "x_gamess_atom_y_coord_initial",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "y coordinate for the atoms",
-      "dtypeStr": "f",
-      "name": "x_gamess_atom_y_coord",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_geometry"
-      ],
-      "units": "m"
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_gamess_atom_y_force",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_atom_forces"
-      ],
-      "units": "N"
-    }, {
-      "description": "z coordinate for the atoms of the initial geometry",
-      "dtypeStr": "f",
-      "name": "x_gamess_atom_z_coord_initial",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "z coordinate for the atoms",
-      "dtypeStr": "f",
-      "name": "x_gamess_atom_z_coord",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_geometry"
-      ],
-      "units": "m"
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_gamess_atom_z_force",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_atom_forces"
-      ],
-      "units": "N"
-    }, {
-      "description": "number of electrons for system",
-      "dtypeStr": "f",
-      "name": "x_gamess_number_of_electrons",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "atomic number for atoms",
-      "dtypeStr": "f",
-      "name": "x_gamess_atomic_number",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Include a set of SP diffuse functions on heavy atoms or not",
-      "dtypeStr": "C",
-      "name": "x_gamess_basis_set_diffsp",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Incluse a set of S diffuse functions on light atoms or not",
-      "dtypeStr": "C",
-      "name": "x_gamess_basis_set_diffs",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Gaussian basis set main name",
-      "dtypeStr": "C",
-      "name": "x_gamess_basis_set_gbasis",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Number of main Gaussians",
-      "dtypeStr": "i",
-      "name": "x_gamess_basis_set_igauss",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Number of polarization d function sets on heavy atoms",
-      "dtypeStr": "i",
-      "name": "x_gamess_basis_set_ndfunc",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Number of polarization f function sets on heavy atoms",
-      "dtypeStr": "i",
-      "name": "x_gamess_basis_set_nffunc",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Number of polarization p function sets on light atoms",
-      "dtypeStr": "C",
-      "name": "x_gamess_basis_set_npfunc",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Exponents of polarization functions",
-      "dtypeStr": "C",
-      "name": "x_gamess_basis_set_polar",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "values of eigenenergies for occupied beta MOs",
-      "dtypeStr": "C",
-      "name": "x_gamess_beta_eigenvalues_values",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "Type of coupled cluster method employed",
-      "dtypeStr": "C",
-      "name": "x_gamess_cctype",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Value of the excitation energies for configuration interaction singles excited states.",
-      "dtypeStr": "f",
-      "name": "x_gamess_cis_excitation_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_cis"
-      ],
-      "units": "J"
-    }, {
-      "description": "Value of the oscillator strengths for configuration interaction singles excited states.",
-      "dtypeStr": "f",
-      "name": "x_gamess_cis_oscillator_strength",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_cis"
-      ]
-    }, {
-      "description": "Determinant or CSF method for multiconfigurational SCF calculation",
-      "dtypeStr": "C",
-      "name": "x_gamess_cistep",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Type of configuration interaction method employed",
-      "dtypeStr": "C",
-      "name": "x_gamess_citype",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Control if the G3MP2 composite method has been defined",
-      "dtypeStr": "C",
-      "name": "x_gamess_comp_method",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Name of electronic structure method.",
-      "dtypeStr": "C",
-      "name": "x_gamess_electronic_structure_method",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_elstruc_method"
-      ]
-    }, {
-      "description": "Value of the MCSCF total energy, normally CASSCF, during the iterations.",
-      "dtypeStr": "f",
-      "name": "x_gamess_energy_mcscf_iteration",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_mcscf"
-      ],
-      "units": "J"
-    }, {
-      "description": "values of frequencies, in cm-1",
-      "dtypeStr": "f",
-      "name": "x_gamess_frequencies",
-      "shape": [
-        "number_of_frequencies"
-      ],
-      "superNames": [
-        "x_gamess_section_frequencies"
-      ]
-    }, {
-      "description": "values of frequencies, in cm-1",
-      "dtypeStr": "C",
-      "name": "x_gamess_frequency_values",
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_frequencies"
-      ]
-    }, {
-      "description": "Specifies whether a geometry optimization is converged.",
-      "dtypeStr": "C",
-      "name": "x_gamess_geometry_optimization_converged",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_geometry_optimization_info"
-      ]
-    }, {
-      "description": "Number of MCSCF active electrons in the calculation.",
-      "dtypeStr": "i",
-      "name": "x_gamess_mcscf_active_electrons",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_mcscf"
-      ]
-    }, {
-      "description": "Number of MCSCF active orbitals in the calculation.",
-      "dtypeStr": "i",
-      "name": "x_gamess_mcscf_active_orbitals",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_mcscf"
-      ]
-    }, {
-      "description": "This indicates whether the multiconfigurational SCF calculation is a complete active space SCF calculation or not",
-      "dtypeStr": "C",
-      "name": "x_gamess_mcscf_casscf",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Number of MCSCF inactive orbitals in the calculation.",
-      "dtypeStr": "i",
-      "name": "x_gamess_mcscf_inactive_orbitals",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_mcscf"
-      ]
-    }, {
-      "description": "Total memory for GAMESS job",
-      "dtypeStr": "i",
-      "name": "x_gamess_memory",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "String identifying in an unique way the WF method used for the final wavefunctions.",
-      "dtypeStr": "C",
-      "name": "x_gamess_method",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Level of second-orden Moller-Plesset perturbation theory",
-      "dtypeStr": "C",
-      "name": "x_gamess_mplevel",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Number of active electrons in MRPT2 calculation.",
-      "dtypeStr": "i",
-      "name": "x_gamess_mrpt2_active_electrons",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_mrpt2"
-      ]
-    }, {
-      "description": "Number of active orbitals in MRPT2 calculation.",
-      "dtypeStr": "i",
-      "name": "x_gamess_mrpt2_active_orbitals",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_mrpt2"
-      ]
-    }, {
-      "description": "Number of doubly occupied orbitals in MRPT2 calculation.",
-      "dtypeStr": "i",
-      "name": "x_gamess_mrpt2_doubly_occupied_orbitals",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_mrpt2"
-      ]
-    }, {
-      "description": "Number of external orbitals in MRPT2 calculation.",
-      "dtypeStr": "i",
-      "name": "x_gamess_mrpt2_external_orbitals",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_mrpt2"
-      ]
-    }, {
-      "description": "Number of frozen core orbitals in MRPT2 calculation.",
-      "dtypeStr": "i",
-      "name": "x_gamess_mrpt2_frozen_core_orbitals",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_mrpt2"
-      ]
-    }, {
-      "description": "Number of frozen virtual orbitals in MRPT2 calculation.",
-      "dtypeStr": "i",
-      "name": "x_gamess_mrpt2_frozen_virtual_orbitals",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_mrpt2"
-      ]
-    }, {
-      "description": "Determinant (MRPT2) or CSF (MC-QDPT) method for second-order perturbation theory calculation",
-      "dtypeStr": "C",
-      "name": "x_gamess_mrpt2_method_type",
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_mrpt2"
-      ]
-    }, {
-      "description": "Name of the pseudopotential employed",
-      "dtypeStr": "C",
-      "name": "x_gamess_pptype",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_gamess_program_execution_date",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_gamess_program_implementation",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "values of normal mode reduced masses",
-      "dtypeStr": "f",
-      "name": "x_gamess_red_masses",
-      "shape": [
-        "number_of_frequencies"
-      ],
-      "superNames": [
-        "x_gamess_section_frequencies"
-      ]
-    }, {
-      "description": "values of normal mode reduced masses",
-      "dtypeStr": "C",
-      "name": "x_gamess_reduced_masses",
-      "shape": [
-        "number_of_reduced_masses_rows"
-      ],
-      "superNames": [
-        "x_gamess_section_frequencies"
-      ]
-    }, {
-      "description": "Type of relativistic method employed",
-      "dtypeStr": "C",
-      "name": "x_gamess_relatmethod",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Type of SCF method employed.",
-      "dtypeStr": "C",
-      "name": "x_gamess_scf_hf_method",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_scf_hf_method"
-      ]
-    }, {
-      "description": "String identifying in an unique way the SCF method used in the calculation.",
-      "dtypeStr": "C",
-      "name": "x_gamess_scf_method",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Final value of the total electronic energy calculated with the method described in XC_method.",
-      "dtypeStr": "f",
-      "name": "x_gamess_energy_scf",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Value of the total electronic energy calculated with the method described in XC_method during each self-consistent field (SCF) iteration.",
-      "dtypeStr": "f",
-      "name": "x_gamess_energy_total_scf_iteration",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "String identifying in an unique way the SCF method used in the calculation.",
-      "dtypeStr": "C",
-      "name": "x_gamess_scf_type",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "section that contains Cartesian forces of the system for a given geometry",
-      "kindStr": "type_section",
-      "name": "x_gamess_section_atom_forces",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Configuration interaction singles excitation energies and oscillator strengths.",
-      "kindStr": "type_section",
-      "name": "x_gamess_section_cis",
-      "superNames": [
-        "x_gamess_section_excited_states"
-      ]
-    }, {
-      "description": "Configuration interaction energies.",
-      "kindStr": "type_section",
-      "name": "x_gamess_section_ci",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Coupled cluster energies.",
-      "kindStr": "type_section",
-      "name": "x_gamess_section_coupled_cluster",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Section containing electronic structure method.",
-      "kindStr": "type_section",
-      "name": "x_gamess_section_elstruc_method",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Time-dependent DFT and configuration interaction singles results.",
-      "kindStr": "type_section",
-      "name": "x_gamess_section_excited_states",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "section for the values of the frequencies, reduced masses and normal mode vectors",
-      "kindStr": "type_section",
-      "name": "x_gamess_section_frequencies",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Specifies whether a geometry optimization is converged.",
-      "kindStr": "type_section",
-      "name": "x_gamess_section_geometry_optimization_info",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "section that contains Cartesian coordinates of the system for a given geometry",
-      "kindStr": "type_section",
-      "name": "x_gamess_section_geometry",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Multiconfigurational SCF energies.",
-      "kindStr": "type_section",
-      "name": "x_gamess_section_mcscf",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Perturbative Moller-Plesset energies.",
-      "kindStr": "type_section",
-      "name": "x_gamess_section_moller_plesset",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Multiference multiconfigurational energies at second order of perturbation theory.",
-      "kindStr": "type_section",
-      "name": "x_gamess_section_mrpt2",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Section containing type of SCF method employed (RHF,UHF,ROHF or GVB).",
-      "kindStr": "type_section",
-      "name": "x_gamess_section_scf_hf_method",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Time-dependent DFT excitation energies and oscillator strengths.",
-      "kindStr": "type_section",
-      "name": "x_gamess_section_tddft",
-      "superNames": [
-        "x_gamess_section_excited_states"
-      ]
-    }, {
-      "description": "Target (user-imposed) value of the spin multiplicity $M=2S+1$, where $S$ is the total spin. It is an integer value. This value is not necessarly the value obtained at the end of the calculation. See spin_S2 for the converged value of the spin moment.",
-      "dtypeStr": "i",
-      "name": "x_gamess_spin_target_multiplicity",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Value of the excitation energies for time-dependent DFT excited states.",
-      "dtypeStr": "f",
-      "name": "x_gamess_tddft_excitation_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_tddft"
-      ],
-      "units": "J"
-    }, {
-      "description": "Value of the oscillator strengths for time-dependent DFT excited states.",
-      "dtypeStr": "f",
-      "name": "x_gamess_tddft_oscillator_strength",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gamess_section_tddft"
-      ]
-    }, {
-      "description": "Type of time-dependent DFT calculation",
-      "dtypeStr": "C",
-      "name": "x_gamess_tddfttype",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Total charge of the system.",
-      "dtypeStr": "i",
-      "name": "x_gamess_total_charge",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Type of valence bond method employed",
-      "dtypeStr": "C",
-      "name": "x_gamess_vbtype",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "String identifying in an unique way the XC method used for the final wavefunctions.",
-      "dtypeStr": "C",
-      "name": "x_gamess_xc",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/gaussian.nomadmetainfo.json b/gulpparser/nomad_meta_info/gaussian.nomadmetainfo.json
deleted file mode 100644
index 005f774eb1414d43b6326b60fc16d8fe779ff81d..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/gaussian.nomadmetainfo.json
+++ /dev/null
@@ -1,1536 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the x_gaussian parser, all names are expected to start with x_gaussian",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [{
-      "description": "number of atoms of the system",
-      "dtypeStr": "f",
-      "name": "x_gaussian_number_of_atoms",
-      "shape": [],
-      "superNames": [
-        "section_system"
-       ]
-    }, {
-      "description": "atomic number for atoms",
-      "dtypeStr": "C",
-      "name": "x_gaussian_atomic_number",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_geometry"
-       ]
-    }, { 
-      "description": "atomic masses for atoms",
-      "dtypeStr": "C",
-      "name": "x_gaussian_atomic_masses",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-       ]
-    }, {
-      "description": "x coordinate for the atoms",
-      "dtypeStr": "f",
-      "name": "x_gaussian_atom_x_coord",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_geometry"
-      ],
-      "units": "m"
-    }, {
-      "description": "y coordinate for the atoms",
-      "dtypeStr": "f",
-      "name": "x_gaussian_atom_y_coord",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_geometry"
-      ],
-      "units": "m"
-    }, {
-      "description": "z coordinate for the atoms",
-      "dtypeStr": "f",
-      "name": "x_gaussian_atom_z_coord",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_geometry"
-      ],
-      "units": "m"
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_gaussian_atom_x_force",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_atom_forces"
-      ],
-      "units": "N"
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_gaussian_atom_y_force",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_atom_forces"
-      ],
-      "units": "N"
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_gaussian_atom_z_force",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_atom_forces"
-      ],
-      "units": "N"
-    }, {
-      "description": "Forces acting on the atoms, calculated as minus gradient of energy_total.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_atom_forces",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "x_gaussian_atom_forces_type"
-      ],
-      "units": "N"
-    }, {
-      "description": "binary file with detailed output information",
-      "dtypeStr": "C",
-      "name": "x_gaussian_chk_file",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "total memory for the run",
-      "dtypeStr": "C",
-      "name": "x_gaussian_memory",
-      "shape": [],
-      "superNames": [
-        "settings_run"
-      ]
-    }, {
-      "description": "number of processors used",
-      "dtypeStr": "C",
-      "name": "x_gaussian_number_of_processors",
-      "shape": [],
-      "superNames": [
-        "settings_run",
-        "parallelization_info"
-      ]
-    }, {
-      "description": "section that contains Cartesian coordinates of the system for a given geometry",
-      "kindStr": "type_section",
-      "shape": [],
-      "name": "x_gaussian_section_geometry",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_gaussian_program_execution_date",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_gaussian_program_release_date",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_gaussian_program_implementation",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_gaussian_program_termination_date",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_times",
-        "section_run"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_gaussian_program_cpu_time",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_times",
-        "section_run"
-      ]
-    }, {
-      "description": "section that contains coefficients for the hybrid DFT functionals",
-      "kindStr": "type_section",
-      "shape": [],
-      "name": "x_gaussian_section_hybrid_coeffs",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Coefficient for Hartree-Fock exchange in hybrid DFT functionals",
-      "dtypeStr": "f",
-      "name": "hybrid_xc_coeff1",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_hybrid_coeffs"
-      ]
-    }, {
-      "description": "Coefficients for Slater exchange, non-local exchange, local correlation, and non-local correlation, respectively, in hybrid DFT functionals",
-      "dtypeStr": "C",
-      "name": "hybrid_xc_coeff2",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_hybrid_coeffs"
-      ]
-    }, {
-      "description": "Hartree-Fock exchange",
-      "dtypeStr": "f",
-      "name": "x_gaussian_hybrid_xc_hfx",
-      "superNames": [
-        "x_gaussian_section_hybrid_coeffs"
-      ]
-    }, {
-      "description": "Slater exchange",
-      "dtypeStr": "f",
-      "name": "x_gaussian_hybrid_xc_slater",
-      "superNames": [
-        "x_gaussian_section_hybrid_coeffs"
-      ]
-    }, {
-      "description": "Slater exchange",
-      "dtypeStr": "f",
-      "name": "x_gaussian_hybrid_xc_nonlocalex",
-      "superNames": [
-        "x_gaussian_section_hybrid_coeffs"
-      ]
-    }, {
-      "description": "Slater exchange",
-      "dtypeStr": "f",
-      "name": "x_gaussian_hybrid_xc_localcorr",
-      "superNames": [
-        "x_gaussian_section_hybrid_coeffs"
-      ]
-    }, {
-      "description": "Slater exchange",
-      "dtypeStr": "f",
-      "name": "x_gaussian_hybrid_xc_nonlocalcorr",
-      "superNames": [
-        "x_gaussian_section_hybrid_coeffs"
-      ]
-    },  {
-      "description": "Total energy calculated with a given method during the self-consistent field (SCF) iterations.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_energy_total_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    },  {
-      "description": "Total energy increment calculated with a given method during the self-consistent field (SCF) iterations.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_delta_energy_total_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "SCF total energy converged for a given geometry.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_energy_total_scf_converged",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Determines whether a single configuration calculation is converged.",
-      "dtypeStr": "C",
-      "name": "x_gaussian_single_configuration_calculation_converged",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "Check for SCF convergence and writes the total energy value to backend",
-      "kindStr": "type_section",
-      "name": "x_gaussian_section_total_scf_one_geometry",
-      "shape": [],  
-      "superNames": [
-        "section_single_configuration_calculation"
-       ]
-    }, {
-      "description": "section that contains the execution times of the run",
-      "kindStr": "type_section",
-      "name": "x_gaussian_section_times",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Total charge of the system.",
-      "dtypeStr": "i",
-      "name": "x_gaussian_total_charge",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Target (user-imposed) value of the spin multiplicity $M=2S+1$, where $S$ is the total spin. It is an integer value. This value is not necessarly the value obtained at the end of the calculation. See spin_S2 for the converged value of the spin moment.",
-      "dtypeStr": "i",
-      "name": "x_gaussian_spin_target_multiplicity",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Real value of spin squared.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_spin_S2",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "Real value of spin squared resulting from the annihilation of the first spin contaminant.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_after_annihilation_spin_S2",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "Positions of all the atoms, in Cartesian coordinates. This metadata defines a configuration and is therefore required.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_atom_positions",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "x_gaussian_configuration_core"
-      ],
-      "units": "m"
-    }, {
-      "description": "Labels of the atoms. These strings identify the atom kind and conventionally start with the symbol of the atomic species, possibly followed by a number. The same atomic species can be labelled with more than one atom_labels in order to distinguish, e.g., atoms of the same species assigned to different atom-centered basis sets or pseudopotentials, or simply atoms in different locations in the structure (e.g., bulk and surface). These labels can also be used for *particles* that do not correspond to physical atoms (e.g., ghost atoms in some codes using atom-centered basis sets). This metadata defines a configuration and is therefore required.",
-      "dtypeStr": "C",
-      "name": "x_gaussian_atom_labels",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_configuration_core"
-      ]
-    }, {
-      "description": "Number of performed self-consistent field (SCF) iterations at DFT level.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "repeats": false,
-      "name": "x_gaussian_number_of_scf_iterations",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_scf_info"
-      ]
-    }, {
-      "description": "Properties defining the current configuration.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_gaussian_configuration_core",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "section that contains Cartesian coordinates of the system for a given geometry",
-      "kindStr": "type_section",
-      "shape": [],
-      "name": "x_gaussian_section_atom_forces",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Some forces on the atoms (i.e. minus derivatives of some energy with respect to the atom position).",
-      "dtypeStr": "f",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_gaussian_atom_forces_type",
-      "repeats": true,
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Information on the self-consistent field (SCF) procedure.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_gaussian_scf_info",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Value of the total charge of the system (in electronic units).",
-      "dtypeStr": "C",
-      "name": "charge",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the x component of the dipole moment (Debye).",
-      "dtypeStr": "C",
-      "name": "dipole_moment_x",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the y component of the dipole moment (Debye).",
-      "dtypeStr": "C",
-      "name": "dipole_moment_y",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the z component of the dipole moment (Debye).",
-      "dtypeStr": "C",
-      "name": "dipole_moment_z",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the xx component of the quadrupole moment (Debye-Ang).",
-      "dtypeStr": "C",
-      "name": "quadrupole_moment_xx",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the yy component of the quadrupole moment (Debye-Ang).",
-      "dtypeStr": "C",
-      "name": "quadrupole_moment_yy",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the zz component of the quadrupole moment (Debye-Ang).",
-      "dtypeStr": "C",
-      "name": "quadrupole_moment_zz",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the xy component of the quadrupole moment (Debye-Ang).",
-      "dtypeStr": "C",
-      "name": "quadrupole_moment_xy",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the xz component of the quadrupole moment (Debye-Ang).",
-      "dtypeStr": "C",
-      "name": "quadrupole_moment_xz",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the yz component of the quadrupole moment (Debye-Ang).",
-      "dtypeStr": "C",
-      "name": "quadrupole_moment_yz",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the xxx component of the octapole moment (Debye-Ang**2).",
-      "dtypeStr": "C",
-      "name": "octapole_moment_xxx",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the yyy component of the octapole moment (Debye-Ang**2).",
-      "dtypeStr": "C",
-      "name": "octapole_moment_yyy",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the zzz component of the octapole moment (Debye-Ang**2).",
-      "dtypeStr": "C",
-      "name": "octapole_moment_zzz",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the xyy component of the octapole moment (Debye-Ang**2).",
-      "dtypeStr": "C",
-      "name": "octapole_moment_xyy",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the xxy component of the octapole moment (Debye-Ang**2).",
-      "dtypeStr": "C",
-      "name": "octapole_moment_xxy",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the xxz component of the octapole moment (Debye-Ang**2).",
-      "dtypeStr": "C",
-      "name": "octapole_moment_xxz",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the xzz component of the octapole moment (Debye-Ang**2).",
-      "dtypeStr": "C",
-      "name": "octapole_moment_xzz",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the yzz component of the octapole moment (Debye-Ang**2).",
-      "dtypeStr": "C",
-      "name": "octapole_moment_yzz",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the yyz component of the octapole moment (Debye-Ang**2).",
-      "dtypeStr": "C",
-      "name": "octapole_moment_yyz",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the xyz component of the octapole moment (Debye-Ang**2).",
-      "dtypeStr": "C",
-      "name": "octapole_moment_xyz",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the xxxx component of the hexadecapole moment (Debye-Ang**3).",
-      "dtypeStr": "C",
-      "name": "hexadecapole_moment_xxxx",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the yyyy component of the hexadecapole moment (Debye-Ang**3).",
-      "dtypeStr": "C",
-      "name": "hexadecapole_moment_yyyy",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the zzzz component of the hexadecapole moment (Debye-Ang**3).",
-      "dtypeStr": "C",
-      "name": "hexadecapole_moment_zzzz",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the xxxy component of the hexadecapole moment (Debye-Ang**3).",
-      "dtypeStr": "C",
-      "name": "hexadecapole_moment_xxxy",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the xxxz component of the hexadecapole moment (Debye-Ang**3).",
-      "dtypeStr": "C",
-      "name": "hexadecapole_moment_xxxz",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the yyyx component of the hexadecapole moment (Debye-Ang**3).",
-      "dtypeStr": "C",
-      "name": "hexadecapole_moment_yyyx",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the yyyz component of the hexadecapole moment (Debye-Ang**3).",
-      "dtypeStr": "C",
-      "name": "hexadecapole_moment_yyyz",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the zzzx component of the hexadecapole moment (Debye-Ang**3).",
-      "dtypeStr": "C",
-      "name": "hexadecapole_moment_zzzx",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the zzzy component of the hexadecapole moment (Debye-Ang**3).",
-      "dtypeStr": "C",
-      "name": "hexadecapole_moment_zzzy",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the xxyy component of the hexadecapole moment (Debye-Ang**3).",
-      "dtypeStr": "C",
-      "name": "hexadecapole_moment_xxyy",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the xxzz component of the hexadecapole moment (Debye-Ang**3).",
-      "dtypeStr": "C",
-      "name": "hexadecapole_moment_xxzz",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the yyzz component of the hexadecapole moment (Debye-Ang**3).",
-      "dtypeStr": "C",
-      "name": "hexadecapole_moment_yyzz",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the xxyz component of the hexadecapole moment (Debye-Ang**3).",
-      "dtypeStr": "C",
-      "name": "hexadecapole_moment_xxyz",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the yyxz component of the hexadecapole moment (Debye-Ang**3).",
-      "dtypeStr": "C",
-      "name": "hexadecapole_moment_yyxz",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the zzxy component of the hexadecapole moment (Debye-Ang**3).",
-      "dtypeStr": "C",
-      "name": "hexadecapole_moment_zzxy",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Tuples of $l$ and $m$ values for which the molecular multipoles (including the electric charge, dipole, etc.) are given. The meaning of the integer number $l$ is monopole/charge for $l=0$, dipole for $l=1$, quadrupole for $l=2$, etc. The meaning of the integer numbers $m$ is specified by molecular_multipole_m_kind.",
-      "dtypeStr": "i",
-      "name": "x_gaussian_molecular_multipole_lm",
-      "shape": [
-        "x_gaussian_number_of_lm_molecular_multipoles",
-        2
-      ],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "String describing what the integer numbers $m$ in molecular_multipole_lm mean. Allowed values (for atomic multipoles) are listed in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
-      "dtypeStr": "C",
-      "name": "x_gaussian_molecular_multipole_m_kind",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Value of the multipoles (including the monopole/charge for $l$ = 0, the dipole for $l$ = 1, etc.).",
-      "dtypeStr": "f",
-      "name": "x_gaussian_molecular_multipole_values",
-      "shape": [
-        "x_gaussian_number_of_lm_molecular_multipoles"
-      ],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, {
-      "description": "Number of $l,m$ combinations for which molecular multipoles are given.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gaussian_number_of_lm_molecular_multipoles",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molecular_multipoles"
-      ]
-    }, { 
-      "description": "Section describing multipoles (charges, dipoles,...).",
-      "kindStr": "type_section",
-      "name": "x_gaussian_section_molecular_multipoles",
-      "superNames": [
-        "section_single_configuration_calculation"
-    ]
-    }, {
-      "description": "Specifies whether a geometry optimization is converged.",
-      "kindStr": "type_section",
-      "name": "x_gaussian_section_geometry_optimization_info",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Specifies whether a geometry optimization is converged.",
-      "dtypeStr": "C",
-      "name": "x_gaussian_geometry_optimization_converged",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_geometry_optimization_info"
-      ]
-    }, {
-      "description": "x component of lattice vector",
-      "dtypeStr": "C",
-      "name": "x_gaussian_geometry_lattice_vector_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "y component of lattice vector",
-      "dtypeStr": "C",
-      "name": "x_gaussian_geometry_lattice_vector_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "z component of lattice vector",
-      "dtypeStr": "C",
-      "name": "x_gaussian_geometry_lattice_vector_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "section for the values of the frequencies, reduced masses and normal mode vectors",
-      "kindStr": "type_section",
-      "name": "x_gaussian_section_frequencies",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "values of frequencies, in cm-1",
-      "dtypeStr": "C",
-      "name": "x_gaussian_frequency_values",
-      "shape": [
-          "number_of_frequency_rows"
-      ],
-      "superNames": [
-        "x_gaussian_section_frequencies"
-      ]
-    }, {
-      "description": "values of frequencies, in cm-1",
-      "dtypeStr": "f",
-      "name": "x_gaussian_frequencies",
-      "shape": [
-         "number_of_frequencies"
-      ], 
-      "superNames": [
-        "x_gaussian_section_frequencies"
-      ]
-    }, {
-      "description": "values of normal mode reduced masses",
-      "dtypeStr": "C",
-      "name": "x_gaussian_reduced_masses",
-      "shape": [
-          "number_of_reduced_masses_rows"
-      ],
-      "superNames": [
-        "x_gaussian_section_frequencies"
-      ]
-    }, {
-      "description": "values of normal mode reduced masses",
-      "dtypeStr": "f",
-      "name": "x_gaussian_red_masses",
-      "shape": [
-         "number_of_frequencies"
-      ],
-      "superNames": [
-        "x_gaussian_section_frequencies"
-      ]
-    }, {
-      "description": "normal mode vectors",
-      "dtypeStr": "C",
-      "name": "x_gaussian_normal_modes",
-      "shape": [
-          "number_of_normal_modes_rows"
-      ],
-      "superNames": [
-        "x_gaussian_section_frequencies"
-      ]
-    }, {
-      "description": "normal mode vectors",
-      "dtypeStr": "f",
-      "name": "x_gaussian_normal_mode_values",
-      "shape": [
-         "number_of_frequencies",
-         "number_of_atoms",
-         3
-      ],
-      "superNames": [
-        "x_gaussian_section_frequencies"
-      ]
-    }, {
-      "description": "section for thermochemical quantities",
-      "kindStr": "type_section",
-      "name": "x_gaussian_section_thermochem",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Value of temperature for thermochemical values",
-      "dtypeStr": "f",
-      "name": "x_gaussian_temperature",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_thermochem"
-      ]
-    }, {
-      "description": "Value of pressure for thermochemical values",
-      "dtypeStr": "f",
-      "name": "x_gaussian_pressure",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_thermochem"
-      ]
-    }, {
-      "description": "X component of moment of inertia",
-      "dtypeStr": "f",
-      "name": "x_gaussian_moment_of_inertia_X",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_thermochem"
-      ]
-    }, {
-      "description": "Y component of moment of inertia",
-      "dtypeStr": "f",
-      "name": "x_gaussian_moment_of_inertia_Y",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_thermochem"
-      ]
-    }, {
-      "description": "Z component of moment of inertia",
-      "dtypeStr": "f",
-      "name": "x_gaussian_moment_of_inertia_Z",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_thermochem"
-      ]
-    }, {
-      "description": "Values of moments of inertia",
-      "dtypeStr": "f",
-      "name": "x_gaussian_moments",
-      "shape": [
-             3
-      ],
-      "superNames": [
-        "x_gaussian_section_thermochem"
-      ]
-    }, {
-      "description": "Value of zero-point energy",
-      "dtypeStr": "f",
-      "name": "x_gaussian_zero_point_energy",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_thermochem"
-      ]
-    }, {
-      "description": "Value of thermal correction to total energy",
-      "dtypeStr": "f",
-      "name": "x_gaussian_thermal_correction_energy",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_thermochem"
-      ]
-    }, {
-      "description": "Value of thermal correction to enthalpy",
-      "dtypeStr": "f",
-      "name": "x_gaussian_thermal_correction_enthalpy",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_thermochem"
-      ]
-    }, {
-      "description": "Value of thermal correction to Gibbs free energy",
-      "dtypeStr": "f",
-      "name": "x_gaussian_thermal_correction_free_energy",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_thermochem"
-      ]
-    }, {
-      "description": "section for force constant matrix in Cartesians. Units are mdyne.Angstrom",
-      "kindStr": "type_section",
-      "name": "x_gaussian_section_force_constant_matrix",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Force constant matrix elements",
-      "dtypeStr": "C",
-      "name": "x_gaussian_force_constants",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_force_constant_matrix"
-      ]
-    }, {
-      "description": "Force constant matrix element values",
-      "dtypeStr": "f",
-      "name": "x_gaussian_force_constant_values",
-      "shape": [
-            "number_of_degrees_of_freedom",
-            "number_of_degrees_of_freedom"
-      ],
-      "superNames": [
-        "x_gaussian_section_force_constant_matrix"
-      ]
-    }, {
-      "description": "section for the symmetry of the MOs",
-      "kindStr": "type_section",
-      "name": "x_gaussian_section_orbital_symmetries",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "symmetry of the alpha occupied MOs",
-      "dtypeStr": "C",
-      "name": "x_gaussian_alpha_occ_symmetry_values",
-      "shape": [
-          "number_of_alpha_occ_rows"
-      ],
-      "superNames": [
-        "x_gaussian_section_orbital_symmetries"
-      ]
-    }, {
-      "description": "symmetry of the alpha virtual MOs",
-      "dtypeStr": "C",
-      "name": "x_gaussian_alpha_vir_symmetry_values",
-      "shape": [
-          "number_of_alpha_vir_rows"
-      ],
-      "superNames": [
-        "x_gaussian_section_orbital_symmetries"
-      ]
-    }, {
-      "description": "symmetry of the beta occupied MOs",
-      "dtypeStr": "C",
-      "name": "x_gaussian_beta_occ_symmetry_values",
-      "shape": [
-          "number_of_beta_occ_rows"
-      ],
-      "superNames": [
-        "x_gaussian_section_orbital_symmetries"
-      ]
-    }, {
-      "description": "symmetry of the beta virtual MOs",
-      "dtypeStr": "C",
-      "name": "x_gaussian_beta_vir_symmetry_values",
-      "shape": [
-          "number_of_beta_vir_rows"
-      ],
-      "superNames": [
-        "x_gaussian_section_orbital_symmetries"
-      ]
-    }, {
-      "description": "symmetry of the alpha MOs",
-      "dtypeStr": "C",
-      "name": "x_gaussian_alpha_symmetries",
-      "shape": [
-          "number_of_alpha_mos"
-      ],
-      "superNames": [
-        "x_gaussian_section_orbital_symmetries"
-      ]
-    }, {
-      "description": "symmetry of the beta MOs",
-      "dtypeStr": "C",
-      "name": "x_gaussian_beta_symmetries",
-      "shape": [
-          "number_of_beta_mos"
-      ],
-      "superNames": [
-        "x_gaussian_section_orbital_symmetries"
-      ]
-    }, {
-      "description": "section for the symmetry of the electronic state",
-      "kindStr": "type_section",
-      "name": "x_gaussian_section_symmetry",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "symmetry group of the electronic state",
-      "dtypeStr": "C",
-      "name": "x_gaussian_elstate_symmetry",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_symmetry"
-      ]
-    }, {
-      "description": "Section containing (electronic-energy) eigenvalues for one spin channel. If, for example, the eigenvalues of the Kohn-Sham operator are to be stored, a string identifying this kind of eigenvalues is put in eigenvalues_kind (see the [eigenvalues\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/eigenvalues-kind for the allowed strings), the coordinates of the $k$-points at which the eigenvalues were evaluated is stored in eigenvalues_kpoints, and the energy values of the eigenstates and their occupation is stored in eigenvalues_values and eigenvalues_occupation , respectively.",
-      "kindStr": "type_section",
-      "name": "section_eigenvalues",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "values of eigenenergies for occupied alpha MOs",
-      "dtypeStr": "C",
-      "name": "x_gaussian_alpha_occ_eigenvalues_values",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "values of eigenenergies for virtual alpha MOs",
-      "dtypeStr": "C",
-      "name": "x_gaussian_alpha_vir_eigenvalues_values",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "values of eigenenergies for occupied beta MOs",
-      "dtypeStr": "C",
-      "name": "x_gaussian_beta_occ_eigenvalues_values",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "values of eigenenergies for virtual beta MOs",
-      "dtypeStr": "C",
-      "name": "x_gaussian_beta_vir_eigenvalues_values",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "values of eigenenergies, alpha occ",
-      "dtypeStr": "f",
-      "name": "x_gaussian_alpha_eigenvalues",
-      "shape": [
-          "number_of_alpha_mos"
-      ],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "values of eigenenergies, beta occ",
-      "dtypeStr": "f",
-      "name": "x_gaussian_beta_eigenvalues",
-      "shape": [
-          "number_of_beta_mos"
-      ],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "values of eigenenergies, alpha occ",
-      "dtypeStr": "f",
-      "name": "x_gaussian_alpha_occupations",
-      "shape": [
-          "number_of_alpha_mos"
-      ],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "values of eigenenergies, beta occ",
-      "dtypeStr": "f",
-      "name": "x_gaussian_beta_occupations",
-      "shape": [
-          "number_of_beta_mos"
-      ],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "Occupation of the eigenstates whose (energy) eigenvalues are given in eigenvalues_values.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_eigenvalues_occupation",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_eigenvalues_kpoints",
-        "number_of_eigenvalues"
-      ],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "Values of the (electronic-energy) eigenvalues. Their occupations are given in eigenvalues_occupation.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_eigenvalues_values",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_eigenvalues_kpoints",
-        "number_of_eigenvalues"
-      ],
-      "superNames": [
-        "section_eigenvalues"
-      ],
-      "units": "J"
-    }, {
-      "description": "values of atomic masses",
-      "dtypeStr": "f",
-      "name": "x_gaussian_masses",
-      "shape": [
-          "number_of_atoms"
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Section containing electronic structure method.",
-      "kindStr": "type_section",
-      "name": "x_gaussian_section_elstruc_method",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Section containing total energy components",
-      "kindStr": "type_section",
-      "name": "x_gaussian_section_energy_components",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Name of electronic structure method.",
-      "dtypeStr": "C",
-      "name": "x_gaussian_electronic_structure_method",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_elstruc_method"
-      ]
-    }, {
-      "description": "electronic structure method, basis set, etc.",
-      "dtypeStr": "C",
-      "name": "x_gaussian_settings",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "electronic structure method, basis set, etc.",
-      "dtypeStr": "C",
-      "name": "x_gaussian_settings_corrected",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Value of the total energy (nuclei + electrons), calculated with the method described in calculation_method.",
-      "dtypeStr": "f",
-      "name": "energy_total",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_total_potential",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Value of the SCF total energy, either HF or DFT.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_energy_scf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_total_potential",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Value of the perturbation energy for double hybrids",
-      "dtypeStr": "f",
-      "name": "x_gaussian_perturbation_energy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_total_potential",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Determine if the SCF method is one of RHF, UHF, or ROHF",
-      "dtypeStr": "C",
-      "name": "x_gaussian_hf_detect",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "Total electrostatic energy (nuclei + electrons), defined consistently with calculation_method.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_energy_electrostatic",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Error in the total energy. Defined consistently with XC_method.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_energy_error",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "error_estimate_contribution",
-        "section_scf_iteration",
-        "energy_value"
-      ],
-      "units": "J"
-    }, {
-      "description": "Self-consistent electronic kinetic energy as defined in XC_method.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_electronic_kinetic_energy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Perturbative Moller-Plesset energies.",
-      "kindStr": "type_section",
-      "name": "x_gaussian_section_moller_plesset",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Difference between SCF and MP2 energies.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_mp2_correction_energy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_moller_plesset"
-      ],
-      "units": "J"
-    }, {
-      "description": "Difference between SCF and MP3 energies.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_mp3_correction_energy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_moller_plesset"
-      ],
-      "units": "J"
-    }, {
-      "description": "Difference between SCF and MP4(DQ) energies.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_mp4dq_correction_energy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_moller_plesset"
-      ],
-      "units": "J"
-    }, {
-      "description": "Difference between SCF and MP4(SDQ) energies.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_mp4sdq_correction_energy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_moller_plesset"
-      ],
-      "units": "J"
-    }, {
-      "description": "Difference between SCF and MP4(SDTQ) energies.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_mp4sdtq_correction_energy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_moller_plesset"
-      ],
-      "units": "J"
-    }, {
-      "description": "Difference between SCF and MP5 energies.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_mp5_correction_energy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_moller_plesset"
-      ],
-      "units": "J"
-    }, {
-      "description": "Coupled cluster energies.",
-      "kindStr": "type_section",
-      "name": "x_gaussian_section_coupled_cluster",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Difference between SCF and CCSD energies.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_ccsd_correction_energy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_coupled_cluster"
-      ],
-      "units": "J"
-    }, {
-      "description": "Quadratic CI energies.",
-      "kindStr": "type_section",
-      "name": "x_gaussian_section_quadratic_ci",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Difference between SCF and QCISD energies.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_qcisd_correction_energy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_quadratic_ci"
-      ],
-      "units": "J"
-    }, {
-      "description": "Difference between SCF and QCISD(TQ) energies.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_qcisdtq_correction_energy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_quadratic_ci"
-      ],
-      "units": "J"
-    }, {
-      "description": "CI energies.",
-      "kindStr": "type_section",
-      "name": "x_gaussian_section_ci",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Difference between SCF and CI energies.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_ci_correction_energy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_ci"
-      ],
-      "units": "J"
-    }, {
-      "description": "semiempirical convergence cycles and energies.",
-      "kindStr": "type_section",
-      "name": "x_gaussian_section_semiempirical",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "semiempirical energies.",
-      "dtypeStr": "f",
-      "name": "x_gaussian_semiempirical_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_semiempirical"
-      ],
-      "units": "J"
-    }, {
-      "description": "semiempirical method.",
-      "dtypeStr": "C",
-      "name": "x_gaussian_semiempirical_method",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_semiempirical"
-      ]
-    }, {
-      "description": "molecular mechanics method and energies.",
-      "kindStr": "type_section",
-      "name": "x_gaussian_section_molmech",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "molecular mechanics method.",
-      "dtypeStr": "C",
-      "name": "x_gaussian_molmech_method",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_molmech"
-      ]
-    }, {
-      "description": "composite model chemistries.",
-      "kindStr": "type_section",
-      "name": "x_gaussian_section_models",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Excited state energies and properties",
-      "kindStr": "type_section",
-      "name": "x_gaussian_section_excited_initial",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "CI singles, TDDFT/TDHF, ZINDO or EOMCCSD excited state energies and properties",
-      "kindStr": "type_section",
-      "name": "x_gaussian_section_excited",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "CIS, TDDFT/TDHF, ZINDO or EOMCCSD excited state number",
-      "dtypeStr": "i",
-      "name": "x_gaussian_excited_state_number",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_excited"
-      ]
-    }, {
-      "description": "CIS, TDDFT/TDHF, ZINDO or EOMCCSD excited state energy",
-      "dtypeStr": "f",
-      "name": "x_gaussian_excited_energy",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_excited"
-      ],
-      "units": "J"
-    }, {
-      "description": "CIS, TDDFT/TDHF, ZINDO or EOMCCSD excited state oscillator strength",
-      "dtypeStr": "f",
-      "name": "x_gaussian_excited_oscstrength",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_excited"
-      ]
-    }, {
-      "description": "CIS, TDDFT/TDHF, ZINDO or EOMCCSD excited state spin squared value",
-      "dtypeStr": "f",
-      "name": "x_gaussian_excited_spin_squared",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_excited"
-      ]
-    }, { 
-      "description": "CIS, TDDFT/TDHF, ZINDO or EOMCCSD excited state MOs involved in transitions and their coefficients",
-      "dtypeStr": "C",
-      "name": "x_gaussian_excited_transition",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_excited"
-      ]
-    }, {
-      "description": "CASSCF energies and properties",
-      "kindStr": "type_section",
-      "name": "x_gaussian_section_casscf",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "CASSCF energy",
-      "dtypeStr": "f",
-      "name": "x_gaussian_casscf_energy",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_casscf"
-      ],
-      "units": "J"
-    }, {
-      "description": "CASSCF determinant number",
-      "dtypeStr": "i",
-      "name": "x_gaussian_casscf_determinant",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_casscf"
-      ]
-    }, {
-      "description": "CASSCF determinant coefficient",
-      "dtypeStr": "f",
-      "name": "x_gaussian_casscf_coefficient",
-      "shape": [],
-      "superNames": [
-        "x_gaussian_section_casscf"
-      ]
-    }, {
-      "description": "String identifying in an unique way the electronic structure method used for the final wavefunctions.",
-      "dtypeStr": "C",
-      "name": "x_gaussian_method",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "String identifying in an unique way the XC method used for the final wavefunctions.",
-      "dtypeStr": "C",
-      "name": "x_gaussian_xc",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }
-]
-}
diff --git a/gulpparser/nomad_meta_info/gpaw.nomadmetainfo.json b/gulpparser/nomad_meta_info/gpaw.nomadmetainfo.json
deleted file mode 100644
index bad4420b209e8998907feb95e6b9818ac276a354..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/gpaw.nomadmetainfo.json
+++ /dev/null
@@ -1,178 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the GPAW parser, all names are expected to start with x_gpaw_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "atomic density matrices in the PAW formalism",
-      "dtypeStr": "f",
-      "name": "x_gpaw_atomic_density_matrices",
-      "shape": [
-        "number_of_spin_channels",
-        "x_gpaw_number_of_packed_ap_elements"
-      ],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Density convergence criteria for break the SCF cycle",
-      "dtypeStr": "f",
-      "name": "x_gpaw_density_convergence_criterion",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Was it a calculation with a fixed density?",
-      "dtypeStr": "b",
-      "name": "x_gpaw_fix_density",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Was the magnetic moment fixed? If yes the x_gpaw_fixed_sZ is set",
-      "dtypeStr": "b",
-      "name": "x_gpaw_fix_magnetic_moment",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Target value (fixed) of the z projection of the spin moment operator $S^z$ for the converged calculation with the XC_method.",
-      "dtypeStr": "f",
-      "name": "x_gpaw_fixed_spin_Sz",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Magnetic moments projected onto atoms. The sum gives the total magnetic moment",
-      "dtypeStr": "f",
-      "name": "x_gpaw_magnetic_moments",
-      "shape": [
-        "number_of_atoms"
-      ],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Maxium angular momentum (L) for projectors",
-      "dtypeStr": "i",
-      "name": "x_gpaw_maximum_angular_momentum",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Damping parameter in the density mixer",
-      "dtypeStr": "f",
-      "name": "x_gpaw_mix_beta",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "The density mixer class name (Mixer, MixerSum, MixerDiff)",
-      "dtypeStr": "C",
-      "name": "x_gpaw_mix_class",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Number of old densities in the density mixer",
-      "dtypeStr": "i",
-      "name": "x_gpaw_mix_old",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Mixing weight in density mixer",
-      "dtypeStr": "f",
-      "name": "x_gpaw_mix_weight",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "number of PAW projector matrix elements in packed format",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gpaw_number_of_packed_ap_elements",
-      "shape": [],
-      "superNames": [
-        "x_gpaw_section_paw_method"
-      ]
-    }, {
-      "description": "number of PAW projectors",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gpaw_number_of_projectors",
-      "shape": [],
-      "superNames": [
-        "x_gpaw_section_paw_method"
-      ]
-    }, {
-      "description": "projections in the PAW formalism (imaginary part)",
-      "dtypeStr": "f",
-      "name": "x_gpaw_projections_imag",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_eigenvalues_kpoints",
-        "number_of_eigenvalues",
-        "x_gpaw_number_of_projectors"
-      ],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "projections in the PAW formalism (real part)",
-      "dtypeStr": "f",
-      "name": "x_gpaw_projections_real",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_eigenvalues_kpoints",
-        "number_of_eigenvalues",
-        "x_gpaw_number_of_projectors"
-      ],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "GPAW PAW specific information",
-      "dtypeStr": "i",
-      "kindStr": "type_section",
-      "name": "x_gpaw_section_paw_method",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Value of the z projection of the spin moment operator $S^z$ for the converged calculation with the XC_method.",
-      "dtypeStr": "f",
-      "name": "x_gpaw_spin_Sz",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Was time reserval symmetry used",
-      "dtypeStr": "b",
-      "name": "x_gpaw_symmetry_time_reversal_switch",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "The XC functional name used in gpaw as input",
-      "dtypeStr": "C",
-      "name": "x_gpaw_xc_functional",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/gromacs.nomadmetainfo.json b/gulpparser/nomad_meta_info/gromacs.nomadmetainfo.json
deleted file mode 100644
index acc2ab3d60f374f85642c082704ba478827482a1..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/gromacs.nomadmetainfo.json
+++ /dev/null
@@ -1,2722 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the GROMACS parser, all names are expected to start with x_gromacs_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "PBC image flag index.",
-      "dtypeStr": "i",
-      "name": "x_gromacs_atom_positions_image_index",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "units": " ",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Position of the atoms in a scaled format [0, 1].",
-      "dtypeStr": "f",
-      "name": "x_gromacs_atom_positions_scaled",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "units": " ",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Position of the atoms wrapped back to the periodic box.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_atom_positions_wrapped",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "units": "m",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Lattice dimensions in a vector. Vector includes [a, b, c] lengths.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_lattice_lengths",
-      "repeats": true,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "section_system",
-        "configuration_core"
-      ]
-    }, {
-      "description": "Angles of lattice vectors. Vector includes [alpha, beta, gamma] in degrees.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_lattice_angles",
-      "repeats": true,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "section_system",
-        "configuration_core"
-      ]
-    }, {
-      "description": "MD barostat target pressure.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_barostat_target_pressure",
-      "shape": [],
-      "units": "Pa",
-      "superNames": [
-        "settings_barostat"
-      ]
-    }, {
-      "description": "MD barostat relaxation time.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_barostat_tau",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_barostat"
-      ]
-    }, {
-      "description": "MD barostat type, valid values are defined in the barostat_type wiki page.",
-      "dtypeStr": "C",
-      "name": "x_gromacs_barostat_type",
-      "shape": [],
-      "superNames": [
-        "settings_barostat"
-      ]
-    }, {
-      "description": "MD integration time step.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_integrator_dt",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "MD integrator type, valid values are defined in the integrator_type wiki page.",
-      "dtypeStr": "C",
-      "name": "x_gromacs_integrator_type",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "Periodic boundary condition type in the sampling (non-PBC or PBC).",
-      "dtypeStr": "C",
-      "name": "x_gromacs_periodicity_type",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "Atom name of an atom in topology definition.",
-      "name": "x_gromacs_atom_name",
-      "dtypeStr": "C",
-      "shape": [], 
-      "superNames": [
-        "section_atom_type"
-      ]   
-    }, {
-      "description": "Atom type of an atom in topology definition.",
-      "name": "x_gromacs_atom_type",
-      "dtypeStr": "C",
-      "shape": [], 
-      "superNames": [
-        "section_atom_type"
-      ]   
-    }, {
-      "description": "Atom type of an atom in topology definition.",
-      "name": "x_gromacs_atom_element",
-      "dtypeStr": "C",
-      "shape": [], 
-      "superNames": [
-        "section_atom_type"
-      ]   
-    }, {
-      "description": "Element symbol of an atom type.",
-      "dtypeStr": "C",
-      "name": "x_gromacs_atom_type_element",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ]
-    }, {
-      "description": "van der Waals radius of an atom type.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_atom_type_radius",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ]
-    }, {
-      "description": "Reference to the atom type of each interaction atoms.",
-      "dtypeStr": "r",
-      "name": "x_gromacs_interaction_atom_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": ["number_of_atoms_per_interaction"],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Number of atoms involved in this type.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_atoms_per_type",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ]
-    }, {
-      "description": "Reference to the atoms of each atom type.",
-      "dtypeStr": "r",
-      "name": "x_gromacs_atom_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type",
-        "x_gromacs_section_atom_to_atom_type_ref"
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-      "shape": ["number_of_atoms_per_type"],
-      "superNames": [
-        "section_topology",
-        "x_gromacs_section_atom_to_atom_type_ref"
-      ]
-    }, {
-      "description": "Langevin thermostat damping factor.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_langevin_gamma",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "Reference to the atom type of each molecule interaction atoms.",
-      "dtypeStr": "r",
-      "name": "x_gromacs_molecule_interaction_atom_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": ["number_of_atoms_per_interaction"],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Number of defined pair interactions within a molecule (L-J pairs).",
-      "dtypeStr": "i",
-      "name": "x_gromacs_number_of_defined_molecule_pair_interactions",
-      "shape": [],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Number of defined pair interactions (L-J pairs).",
-      "dtypeStr": "i",
-      "name": "x_gromacs_number_of_defined_pair_interactions",
-      "shape": [],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Number of requested MD integration time steps.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_number_of_steps_requested",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "Reference to the atom type for pair interactions.",
-      "dtypeStr": "r",
-      "name": "x_gromacs_pair_interaction_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": [
-        "x_gromacs_number_of_defined_pair_interactions",
-        "number_of_atoms_per_interaction"
-      ],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Pair interactions parameters.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_pair_interaction_parameters",
-      "shape": [
-        "x_gromacs_number_of_defined_pair_interactions",
-        2
-      ],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Molecule pair interactions parameters.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_pair_molecule_interaction_parameters",
-      "shape": [
-        "number_of_defined_molecule_pair_interactions",
-        2
-      ],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Reference to the atom type for pair interactions within a molecule.",
-      "dtypeStr": "r",
-      "name": "x_gromacs_pair_molecule_interaction_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": [
-        "x_gromacs_number_of_defined_pair_interactions",
-        "number_of_atoms_per_interaction"
-      ],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "MD thermostat level (see wiki: single, multiple, regional).",
-      "dtypeStr": "C",
-      "name": "x_gromacs_thermostat_level",
-      "shape": [],
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "MD thermostat target temperature.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_thermostat_target_temperature",
-      "shape": [],
-      "units": "K",
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "MD thermostat relaxation time.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_thermostat_tau",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "MD thermostat type, valid values are defined in the thermostat_type wiki page.",
-      "dtypeStr": "C",
-      "name": "x_gromacs_thermostat_type",
-      "shape": [],
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "Program version date.",
-      "dtypeStr": "C",
-      "name": "x_gromacs_program_version_date",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Program task no.",
-      "name": "x_gromacs_parallel_task_nr",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Number of tasks in parallel program (MPI).",
-      "name": "x_gromacs_number_of_tasks",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Gromacs program module (gmx) version.",
-      "name": "x_gromacs_program_module_version",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Gromacs program license.",
-      "name": "x_gromacs_program_license",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-    "description":"test",
-    "name": "x_gromacs_xlo_xhi",
-    "superNames": [
-      "section_run"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  }, {
-    "description":"Filename of data file",
-    "name": "x_gromacs_data_file_store",
-    "superNames": [
-      "section_run"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  }, {
-    "description":"dummy",
-    "name": "x_gromacs_dummy",
-    "superNames": [
-      "section_system",
-      "section_run"
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-    "dtypeStr": "C",
-    "shape": []
-  },  {
-    "name": "x_gromacs_section_input_output_files",
-    "kindStr": "type_section",
-    "description": "Section to store input and output file names",
-    "repeats": true,
-    "shape": [],
-    "superNames": [
-      "section_run"
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-  }, {
-    "description": "Gromacs input topology file.",
-    "name": "x_gromacs_inout_file_topoltpr",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromacs_section_input_output_files"
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-  }, {
-    "description": "Gromacs input trajectory file.",
-    "name": "x_gromacs_inout_file_trajtrr",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromacs_section_input_output_files"
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-  }, {
-    "description": "Gromacs input compressed trajectory file.",
-    "name": "x_gromacs_inout_file_trajcompxtc",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromacs_section_input_output_files"
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-  }, {
-    "description": "Gromacs input coordinates and state file.",
-    "name": "x_gromacs_inout_file_statecpt",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromacs_section_input_output_files"
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-    "name": "x_gromacs_inout_file_confoutgro",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromacs_section_input_output_files"
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-  }, {
-    "description": "Gromacs output energies file.",
-    "name": "x_gromacs_inout_file_eneredr",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromacs_section_input_output_files"
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-    "kindStr": "type_abstract_document_content",
-    "name": "x_gromacs_mdin_input_output_files",
-    "repeats": true,
-    "superNames": [
-      "x_gromacs_section_input_output_files"
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-  },   {
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-    "kindStr": "type_section",
-    "description": "Section to store the input and output control parameters",
-    "repeats": true,
-    "shape": [],
-    "superNames": [
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-    "dtypeStr": "C",
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-    "dtypeStr": "C",
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-      "x_gromacs_section_control_parameters"
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-  }, {
-    "description": "Gromacs running environment and control parameters.",
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-    "dtypeStr": "C",
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-  }, {
-    "description": "Gromacs running environment and control parameters.",
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-    "dtypeStr": "C",
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-    "dtypeStr": "C",
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-    "dtypeStr": "C",
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-  }, {
-    "description": "Parameters of mdin belonging to x_gromacs_section_control_parameters.",
-    "kindStr": "type_abstract_document_content",
-    "name": "x_gromacs_mdin_control_parameters",
-    "repeats": true,
-    "superNames": [
-      "x_gromacs_section_control_parameters"
-    ]
-  },   {
-    "description":"finline in mdin",
-    "name": "x_gromacs_mdin_finline",
-    "superNames": [
-      "section_system",
-      "section_run"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  },  {
-    "name": "x_gromacs_input_units_store",
-    "description": "It determines the units of all quantities specified in the input script and data file, as well as quantities output to the screen, log file, and dump files.",
-    "superNames": ["section_topology"],
-    "dtypeStr": "C",
-    "shape": []
-  },
-    {
-      "name": "x_gromacs_data_bond_types_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_gromacs_data_bond_count_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_gromacs_data_angle_count_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_gromacs_data_atom_types_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_gromacs_data_dihedral_count_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_gromacs_data_angles_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromacs_data_angle_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromacs_data_bond_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromacs_data_dihedral_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromacs_data_dihedral_coeff_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromacs_masses_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromacs_data_topo_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromacs_traj_timestep_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromacs_traj_number_of_atoms_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromacs_traj_box_bound_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },    {
-      "name": "x_gromacs_traj_box_bounds_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromacs_traj_variables_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromacs_traj_atoms_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromacs_program_working_path",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_gromacs_program_execution_host",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_gromacs_program_execution_path",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_gromacs_program_module",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_gromacs_program_execution_date",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_gromacs_program_execution_time",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_gromacs_mdin_header",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_gromacs_mdin_wt",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Gives the number of volumes in this sequence of frames, see x_gromacs_frame_sequence_volume.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromacs_number_of_volumes_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of densities in this sequence of frames, see x_gromacs_frame_sequence_density.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromacs_number_of_densities_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of ubond_energies in this sequence of frames, see x_gromacs_frame_sequence_ubond_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromacs_number_of_ubond_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of bond_energies in this sequence of frames, see x_gromacs_frame_sequence_bond_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromacs_number_of_bond_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of coulomb_sr_energies in this sequence of frames, see x_gromacs_frame_sequence_coulomb_sr_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromacs_number_of_coulomb_sr_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of coulomb_14_energies in this sequence of frames, see x_gromacs_frame_sequence_coulomb_14_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromacs_number_of_coulomb_14_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of lj_sr_energies in this sequence of frames, see x_gromacs_frame_sequence_lj_sr_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromacs_number_of_lj_sr_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of lj_14_energies in this sequence of frames, see x_gromacs_frame_sequence_lj_14_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromacs_number_of_lj_14_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of proper_dihedral_energies in this sequence of frames, see x_gromacs_frame_sequence_proper_dihedral_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromacs_number_of_proper_dihedral_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of improper_dihedral_energies in this sequence of frames, see x_gromacs_frame_sequence_improper_dihedral_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromacs_number_of_improper_dihedral_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of cmap_dihedral_energies in this sequence of frames, see x_gromacs_frame_sequence_cmap_dihedral_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromacs_number_of_cmap_dihedral_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of constrain_rmsd_energies in this sequence of frames, see x_gromacs_frame_sequence_constrain_rmsd_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromacs_number_of_constrain_rmsd_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromacs_frame_sequence_densities values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromacs_frame_sequence_density_frames",
-      "shape": [
-        "x_gromacs_number_of_densities_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the density along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_density_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_frame_sequence_density",
-      "shape": [
-        "x_gromacs_number_of_densities_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromacs_frame_sequence_ubond_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromacs_frame_sequence_ubond_energy_frames",
-      "shape": [
-        "x_gromacs_number_of_ubond_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the ubond_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_ubond_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_frame_sequence_ubond_energy",
-      "shape": [
-        "x_gromacs_number_of_ubond_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromacs_frame_sequence_coulomb_sr_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromacs_frame_sequence_coulomb_sr_energy_frames",
-      "shape": [
-        "x_gromacs_number_of_coulomb_sr_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the coulomb_sr_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_coulomb_sr_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_frame_sequence_coulomb_sr_energy",
-      "shape": [
-        "x_gromacs_number_of_coulomb_sr_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromacs_frame_sequence_coulomb_14_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromacs_frame_sequence_coulomb_14_energy_frames",
-      "shape": [
-        "x_gromacs_number_of_coulomb_14_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the coulomb_14_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_coulomb_14_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_frame_sequence_coulomb_14_energy",
-      "shape": [
-        "x_gromacs_number_of_coulomb_14_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromacs_frame_sequence_lj_sr_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromacs_frame_sequence_lj_sr_energy_frames",
-      "shape": [
-        "x_gromacs_number_of_lj_sr_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the lj_sr_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_lj_sr_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_frame_sequence_lj_sr_energy",
-      "shape": [
-        "x_gromacs_number_of_lj_sr_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromacs_frame_sequence_lj_14_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromacs_frame_sequence_lj_14_energy_frames",
-      "shape": [
-        "x_gromacs_number_of_lj_14_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the lj_14_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_lj_14_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_frame_sequence_lj_14_energy",
-      "shape": [
-        "x_gromacs_number_of_lj_14_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromacs_frame_sequence_constrain_rmsd_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromacs_frame_sequence_constrain_rmsd_frames",
-      "shape": [
-        "x_gromacs_number_of_constrain_rmsd_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the constrain_rmsd_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_constrain_rmsd_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_frame_sequence_constrain_rmsd",
-      "shape": [
-        "x_gromacs_number_of_constrain_rmsd_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromacs_frame_sequence_cmap_dihedral_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromacs_frame_sequence_cmap_dihedral_energy_frames",
-      "shape": [
-        "x_gromacs_number_of_cmap_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the cmap_dihedral_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_cmap_dihedral_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_frame_sequence_cmap_dihedral_energy",
-      "shape": [
-        "x_gromacs_number_of_cmap_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromacs_frame_sequence_improper_dihedral_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromacs_frame_sequence_improper_dihedral_energy_frames",
-      "shape": [
-        "x_gromacs_number_of_improper_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the improper_dihedral_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_improper_dihedral_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_frame_sequence_improper_dihedral_energy",
-      "shape": [
-        "x_gromacs_number_of_improper_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromacs_frame_sequence_proper_dihedral_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromacs_frame_sequence_proper_dihedral_energy_frames",
-      "shape": [
-        "x_gromacs_number_of_proper_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the proper_dihedral_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_proper_dihedral_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_frame_sequence_proper_dihedral_energy",
-      "shape": [
-        "x_gromacs_number_of_proper_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromacs_frame_sequence_bond_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromacs_frame_sequence_bond_energy_frames",
-      "shape": [
-        "x_gromacs_number_of_bond_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the bond_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_bond_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_frame_sequence_bond_energy",
-      "shape": [
-        "x_gromacs_number_of_bond_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromacs_frame_sequence_volume values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromacs_frame_sequence_volume_frames",
-      "shape": [
-        "x_gromacs_number_of_volumes_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the volume along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_volume_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromacs_frame_sequence_volume",
-      "shape": [
-        "x_gromacs_number_of_volumes_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to section method.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_gromacs_mdin_method",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "section for gathering values for MD steps",
-      "kindStr": "type_section",
-      "name": "x_gromacs_section_single_configuration_calculation",
-      "repeats": true,
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Parameters of mdout belonging to section_single_configuration_calculation.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_gromacs_mdout_single_configuration_calculation",
-      "repeats": true,
-      "superNames": [
-        "x_gromacs_section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to section method.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_gromacs_mdout_method",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to settings run.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_gromacs_mdout_run",
-      "superNames": [
-        "settings_run"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to settings run.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_gromacs_mdin_run",
-      "superNames": [
-        "settings_run"
-      ]
-    }
-  ]
-}
diff --git a/gulpparser/nomad_meta_info/gromos.nomadmetainfo.json b/gulpparser/nomad_meta_info/gromos.nomadmetainfo.json
deleted file mode 100644
index aa32e0ec0a5df7a35ddbeccba3937201f1c80b28..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/gromos.nomadmetainfo.json
+++ /dev/null
@@ -1,2667 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the gromos parser, all names are expected to start with x_gromos_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "PBC image flag index.",
-      "dtypeStr": "i",
-      "name": "x_gromos_atom_positions_image_index",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "units": " ",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Position of the atoms in a scaled format [0, 1].",
-      "dtypeStr": "f",
-      "name": "x_gromos_atom_positions_scaled",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "units": " ",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Position of the atoms wrapped back to the periodic box.",
-      "dtypeStr": "f",
-      "name": "x_gromos_atom_positions_wrapped",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "units": "m",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Lattice dimensions in a vector. Vector includes [a, b, c] lengths.",
-      "dtypeStr": "f",
-      "name": "x_gromos_lattice_lengths",
-      "repeats": true,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "section_system",
-        "configuration_core"
-      ]
-    }, {
-      "description": "Angles of lattice vectors. Vector includes [alpha, beta, gamma] in degrees.",
-      "dtypeStr": "f",
-      "name": "x_gromos_lattice_angles",
-      "repeats": true,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "section_system",
-        "configuration_core"
-      ]
-    }, {
-      "description": "MD barostat target pressure.",
-      "dtypeStr": "f",
-      "name": "x_gromos_barostat_target_pressure",
-      "shape": [],
-      "units": "Pa",
-      "superNames": [
-        "settings_barostat"
-      ]
-    }, {
-      "description": "MD barostat relaxation time.",
-      "dtypeStr": "f",
-      "name": "x_gromos_barostat_tau",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_barostat"
-      ]
-    }, {
-      "description": "MD barostat type, valid values are defined in the barostat_type wiki page.",
-      "dtypeStr": "C",
-      "name": "x_gromos_barostat_type",
-      "shape": [],
-      "superNames": [
-        "settings_barostat"
-      ]
-    }, {
-      "description": "MD integration time step.",
-      "dtypeStr": "f",
-      "name": "x_gromos_integrator_dt",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "MD integrator type, valid values are defined in the integrator_type wiki page.",
-      "dtypeStr": "C",
-      "name": "x_gromos_integrator_type",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "Periodic boundary condition type in the sampling (non-PBC or PBC).",
-      "dtypeStr": "C",
-      "name": "x_gromos_periodicity_type",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "Atom name of an atom in topology definition.",
-      "name": "x_gromos_atom_name",
-      "dtypeStr": "C",
-      "shape": [], 
-      "superNames": [
-        "section_atom_type"
-      ]   
-    }, {
-      "description": "Atom type of an atom in topology definition.",
-      "name": "x_gromos_atom_type",
-      "dtypeStr": "C",
-      "shape": [], 
-      "superNames": [
-        "section_atom_type"
-      ]   
-    }, {
-      "description": "Atom type of an atom in topology definition.",
-      "name": "x_gromos_atom_element",
-      "dtypeStr": "C",
-      "shape": [], 
-      "superNames": [
-        "section_atom_type"
-      ]   
-    }, {
-      "description": "Element symbol of an atom type.",
-      "dtypeStr": "C",
-      "name": "x_gromos_atom_type_element",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ]
-    }, {
-      "description": "van der Waals radius of an atom type.",
-      "dtypeStr": "f",
-      "name": "x_gromos_atom_type_radius",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ]
-    }, {
-      "description": "Reference to the atom type of each interaction atoms.",
-      "dtypeStr": "r",
-      "name": "x_gromos_interaction_atom_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": ["number_of_atoms_per_interaction"],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Number of atoms involved in this type.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_atoms_per_type",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ]
-    }, {
-      "description": "Reference to the atoms of each atom type.",
-      "dtypeStr": "r",
-      "name": "x_gromos_atom_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type",
-        "x_gromos_section_atom_to_atom_type_ref"
-      ],
-      "shape": ["number_of_atoms_per_type"],
-      "superNames": [
-        "section_topology",
-        "x_gromos_section_atom_to_atom_type_ref"
-      ]
-    }, {
-      "description": "Langevin thermostat damping factor.",
-      "dtypeStr": "f",
-      "name": "x_gromos_langevin_gamma",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "Reference to the atom type of each molecule interaction atoms.",
-      "dtypeStr": "r",
-      "name": "x_gromos_molecule_interaction_atom_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": ["number_of_atoms_per_interaction"],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Number of defined pair interactions within a molecule (L-J pairs).",
-      "dtypeStr": "i",
-      "name": "x_gromos_number_of_defined_molecule_pair_interactions",
-      "shape": [],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Number of defined pair interactions (L-J pairs).",
-      "dtypeStr": "i",
-      "name": "x_gromos_number_of_defined_pair_interactions",
-      "shape": [],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Number of requested MD integration time steps.",
-      "dtypeStr": "f",
-      "name": "x_gromos_number_of_steps_requested",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "Reference to the atom type for pair interactions.",
-      "dtypeStr": "r",
-      "name": "x_gromos_pair_interaction_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": [
-        "x_gromos_number_of_defined_pair_interactions",
-        "number_of_atoms_per_interaction"
-      ],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Pair interactions parameters.",
-      "dtypeStr": "f",
-      "name": "x_gromos_pair_interaction_parameters",
-      "shape": [
-        "x_gromos_number_of_defined_pair_interactions",
-        2
-      ],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Molecule pair interactions parameters.",
-      "dtypeStr": "f",
-      "name": "x_gromos_pair_molecule_interaction_parameters",
-      "shape": [
-        "number_of_defined_molecule_pair_interactions",
-        2
-      ],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Reference to the atom type for pair interactions within a molecule.",
-      "dtypeStr": "r",
-      "name": "x_gromos_pair_molecule_interaction_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": [
-        "x_gromos_number_of_defined_pair_interactions",
-        "number_of_atoms_per_interaction"
-      ],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "MD thermostat level (see wiki: single, multiple, regional).",
-      "dtypeStr": "C",
-      "name": "x_gromos_thermostat_level",
-      "shape": [],
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "MD thermostat target temperature.",
-      "dtypeStr": "f",
-      "name": "x_gromos_thermostat_target_temperature",
-      "shape": [],
-      "units": "K",
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "MD thermostat relaxation time.",
-      "dtypeStr": "f",
-      "name": "x_gromos_thermostat_tau",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "MD thermostat type, valid values are defined in the thermostat_type wiki page.",
-      "dtypeStr": "C",
-      "name": "x_gromos_thermostat_type",
-      "shape": [],
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "Program version date.",
-      "dtypeStr": "C",
-      "name": "x_gromos_program_version_date",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Program task no.",
-      "name": "x_gromos_parallel_task_nr",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Program Build OS/ARCH",
-      "name": "x_gromos_build_osarch",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Output file creator",
-      "name": "x_gromos_output_created_by_user",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Highest gromos warning level in the run.",
-      "name": "x_gromos_most_severe_warning_level",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Program Build date",
-      "name": "x_gromos_program_build_date",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Program citations",
-      "name": "x_gromos_program_citation",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Program copyright",
-      "name": "x_gromos_program_copyright",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Number of tasks in parallel program (MPI).",
-      "name": "x_gromos_number_of_tasks",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "gromos program module version.",
-      "name": "x_gromos_program_module_version",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "gromos program license.",
-      "name": "x_gromos_program_license",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-    "description":"test",
-    "name": "x_gromos_xlo_xhi",
-    "superNames": [
-      "section_run"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  }, {
-    "description":"Filename of data file",
-    "name": "x_gromos_data_file_store",
-    "superNames": [
-      "section_run"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  }, {
-    "description":"dummy",
-    "name": "x_gromos_dummy",
-    "superNames": [
-      "section_system",
-      "section_run"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  },  {
-    "name": "x_gromos_section_input_output_files",
-    "kindStr": "type_section",
-    "description": "Section to store input and output file names",
-    "repeats": true,
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]
-  }, {
-    "description": "gromos input topology file.",
-    "name": "x_gromos_inout_file_structure",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]
-  }, {
-    "description": "gromos output trajectory file.",
-    "name": "x_gromos_inout_file_trajectory",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]
-  }, {
-    "description": "gromos output trajectory file.",
-    "name": "x_gromos_inout_file_traj_coord",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]
-  }, {
-    "description": "gromos output file for velocities in the trajectory.",
-    "name": "x_gromos_inout_file_traj_vel",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]
-  }, {
-    "description": "gromos output file for forces in the trajectory.",
-    "name": "x_gromos_inout_file_traj_force",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]
-  }, {
-    "description": "gromos output coordinates file.",
-    "name": "x_gromos_inout_file_output_coord",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]
-  }, {
-    "description": "gromos output velocities file.",
-    "name": "x_gromos_inout_file_output_vel",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]
-  }, {
-    "description": "gromos output forces file.",
-    "name": "x_gromos_inout_file_output_force",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]
-  }, {
-    "description": "gromos input coordinates file.",
-    "name": "x_gromos_inout_file_input_coord",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]
-  }, {
-    "description": "gromos input velocities file.",
-    "name": "x_gromos_inout_file_input_vel",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]
-  }, {
-    "description": "gromos restart coordinates file.",
-    "name": "x_gromos_inout_file_restart_coord",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]
-  }, {
-    "description": "gromos restart velocities file.",
-    "name": "x_gromos_inout_file_restart_vel",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]
-  }, {
-    "description": "gromos MD output log file.",
-    "name": "x_gromos_inout_file_output_log",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]
-  }, {
-    "description": "Parameters of mdin belonging to x_gromos_section_control_parameters.",
-    "kindStr": "type_abstract_document_content",
-    "name": "x_gromos_mdin_input_output_files",
-    "repeats": true,
-    "superNames": [
-      "x_gromos_section_input_output_files"
-    ]
-  },   {
-    "name": "x_gromos_section_control_parameters",
-    "kindStr": "type_section",
-    "description": "Section to store the input and output control parameters",
-    "repeats": true,
-    "shape": [],
-    "superNames": [
-      "section_run"
-    ]
-  }, {
-    "description": "gromos running environment and control parameters.",
-    "name": "x_gromos_inout_control_number_of_steps",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]   
-  }, {
-    "description": "gromos running environment and control parameters.",
-    "name": "x_gromos_inout_control_steps_per_cycle",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]   
-  }, {
-    "description": "gromos running environment and control parameters.",
-    "name": "x_gromos_inout_control_initial_temperature",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]   
-  }, {
-    "description": "gromos running environment and control parameters.",
-    "name": "x_gromos_inout_control_dielectric",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]   
-  }, {
-    "description": "gromos running environment and control parameters.",
-    "name": "x_gromos_inout_control_minimization",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]   
-  }, {
-    "description": "gromos running environment and control parameters.",
-    "name": "x_gromos_inout_control_verlet_integrator",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]   
-  }, {
-    "description": "gromos running environment and control parameters.",
-    "name":"x_gromos_inout_control_topology_parameters",
-    "dtypeStr": "C", 
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]    
-  }, { 
-    "description": "gromos running environment and control parameters.",
-    "name":"x_gromos_inout_control_topology_type",
-    "dtypeStr": "C", 
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]    
-  }, { 
-    "description": "gromos running environment and control parameters.",
-    "name":"x_gromos_inout_control_resname",
-    "dtypeStr": "C", 
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]    
-  }, { 
-    "description": "gromos running environment and control parameters.",
-    "name":"x_gromos_inout_control_number_of_atom_types",
-    "dtypeStr": "C", 
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_gromos_section_control_parameters"
-    ]    
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-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_gromos_data_angles_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromos_data_angle_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromos_data_bond_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromos_data_dihedral_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromos_data_dihedral_coeff_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromos_masses_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromos_data_topo_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromos_traj_timestep_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromos_traj_number_of_atoms_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromos_traj_box_bound_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },    {
-      "name": "x_gromos_traj_box_bounds_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromos_traj_variables_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromos_traj_atoms_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_gromos_program_working_path",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_gromos_program_execution_host",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_gromos_program_execution_path",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_gromos_program_module",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_gromos_program_execution_date",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_gromos_program_execution_time",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_gromos_mdin_header",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_gromos_mdin_wt",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Gives the number of volumes in this sequence of frames, see x_gromos_frame_sequence_volume.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromos_number_of_volumes_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of densities in this sequence of frames, see x_gromos_frame_sequence_density.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromos_number_of_densities_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of bond_energies in this sequence of frames, see x_gromos_frame_sequence_bond_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromos_number_of_bond_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of bond_energies in this sequence of frames, see x_gromos_frame_sequence_virial_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromos_number_of_virial_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of angle_energies in this sequence of frames, see x_gromos_frame_sequence_angle_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromos_number_of_angle_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of proper_dihedral_energies in this sequence of frames, see x_gromos_frame_sequence_proper_dihedral_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromos_number_of_proper_dihedral_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of improper_dihedral_energies in this sequence of frames, see x_gromos_frame_sequence_improper_dihedral_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromos_number_of_improper_dihedral_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of cross_dihedral_energies in this sequence of frames, see x_gromos_frame_sequence_cross_dihedral_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromos_number_of_cross_dihedral_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of vdw_energies in this sequence of frames, see x_gromos_frame_sequence_vdw_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromos_number_of_vdw_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of boundary_energies in this sequence of frames, see x_gromos_frame_sequence_boundary_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromos_number_of_boundary_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of electrostatic_energies in this sequence of frames, see x_gromos_frame_sequence_electrostatic_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromos_number_of_electrostatic_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of total_energies in this sequence of frames, see x_gromos_frame_sequence_total_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromos_number_of_total_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of total_kinetic_energies in this sequence of frames, see x_gromos_frame_sequence_total_kinetic_energy_frames.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromos_number_of_total_kinetic_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of covalent_energies in this sequence of frames, see x_gromos_frame_sequence_covalent_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromos_number_of_covalent_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of misc_energies in this sequence of frames, see x_gromos_frame_sequence_misc_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gromos_number_of_misc_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromos_frame_sequence_densities values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromos_frame_sequence_density_frames",
-      "shape": [
-        "x_gromos_number_of_densities_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the density along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_density_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromos_frame_sequence_density",
-      "shape": [
-        "x_gromos_number_of_densities_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromos_frame_sequence_cross_dihedral_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromos_frame_sequence_cross_dihedral_energy_frames",
-      "shape": [
-        "x_gromos_number_of_cross_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the cross_dihedral_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_cross_dihedral_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromos_frame_sequence_cross_dihedral_energy",
-      "shape": [
-        "x_gromos_number_of_cross_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromos_frame_sequence_improper_dihedral_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromos_frame_sequence_improper_dihedral_energy_frames",
-      "shape": [
-        "x_gromos_number_of_improper_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the improper_dihedral_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_improper_dihedral_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromos_frame_sequence_improper_dihedral_energy",
-      "shape": [
-        "x_gromos_number_of_improper_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromos_frame_sequence_proper_dihedral_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromos_frame_sequence_proper_dihedral_energy_frames",
-      "shape": [
-        "x_gromos_number_of_proper_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the proper_dihedral_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_proper_dihedral_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromos_frame_sequence_proper_dihedral_energy",
-      "shape": [
-        "x_gromos_number_of_proper_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromos_frame_sequence_bond_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromos_frame_sequence_bond_energy_frames",
-      "shape": [
-        "x_gromos_number_of_bond_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromos_frame_sequence_virial_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromos_frame_sequence_virial_energy_frames",
-      "shape": [
-        "x_gromos_number_of_virial_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the bond_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_bond_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromos_frame_sequence_bond_energy",
-      "shape": [
-        "x_gromos_number_of_bond_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the virial_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_virial_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromos_frame_sequence_virial_energy",
-      "shape": [
-        "x_gromos_number_of_virial_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromos_frame_sequence_boundary values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromos_frame_sequence_boundary_frames",
-      "shape": [
-        "x_gromos_number_of_boundary_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the boundary along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_boundary_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromos_frame_sequence_boundary",
-      "shape": [
-        "x_gromos_number_of_boundary_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromos_frame_sequence_angle_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromos_frame_sequence_angle_energy_frames",
-      "shape": [
-        "x_gromos_number_of_angle_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the angle_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_angle_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromos_frame_sequence_angle_energy",
-      "shape": [
-        "x_gromos_number_of_angle_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromos_frame_sequence_vdw_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromos_frame_sequence_vdw_energy_frames",
-      "shape": [
-        "x_gromos_number_of_vdw_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the vdw_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_vdw_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromos_frame_sequence_vdw_energy",
-      "shape": [
-        "x_gromos_number_of_vdw_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromos_frame_sequence_electrostatic_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromos_frame_sequence_electrostatic_energy_frames",
-      "shape": [
-        "x_gromos_number_of_electrostatic_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the electrostatic_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_electrostatic_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromos_frame_sequence_electrostatic_energy",
-      "shape": [
-        "x_gromos_number_of_electrostatic_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromos_frame_sequence_total_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromos_frame_sequence_total_energy_frames",
-      "shape": [
-        "x_gromos_number_of_total_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the total_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_total_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromos_frame_sequence_total_energy",
-      "shape": [
-        "x_gromos_number_of_total_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromos_frame_sequence_total_kinetic_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromos_frame_sequence_total_kinetic_energy_frames",
-      "shape": [
-        "x_gromos_number_of_total_kinetic_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the total_kinetic_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_total_kinetic_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromos_frame_sequence_total_kinetic_energy",
-      "shape": [
-        "x_gromos_number_of_total_kinetic_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromos_frame_sequence_misc_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromos_frame_sequence_misc_energy_frames",
-      "shape": [
-        "x_gromos_number_of_misc_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromos_frame_sequence_covalent_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromos_frame_sequence_covalent_energy_frames",
-      "shape": [
-        "x_gromos_number_of_covalent_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the covalent_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_covalent_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromos_frame_sequence_covalent_energy",
-      "shape": [
-        "x_gromos_number_of_covalent_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the misc_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_misc_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromos_frame_sequence_misc_energy",
-      "shape": [
-        "x_gromos_number_of_misc_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_gromos_frame_sequence_volume values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_gromos_frame_sequence_volume_frames",
-      "shape": [
-        "x_gromos_number_of_volumes_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the volume along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_volume_frames.",
-      "dtypeStr": "f",
-      "name": "x_gromos_frame_sequence_volume",
-      "shape": [
-        "x_gromos_number_of_volumes_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to section method.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_gromos_mdin_method",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "section for gathering values for MD steps",
-      "kindStr": "type_section",
-      "name": "x_gromos_section_single_configuration_calculation",
-      "repeats": true,
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Parameters of mdout belonging to section_single_configuration_calculation.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_gromos_mdout_single_configuration_calculation",
-      "repeats": true,
-      "superNames": [
-        "x_gromos_section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to section method.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_gromos_mdout_method",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to settings run.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_gromos_mdout_run",
-      "superNames": [
-        "settings_run"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to settings run.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_gromos_mdin_run",
-      "superNames": [
-        "settings_run"
-      ]
-    }
-  ]
-}
diff --git a/gulpparser/nomad_meta_info/gulp.nomadmetainfo.json b/gulpparser/nomad_meta_info/gulp.nomadmetainfo.json
deleted file mode 100644
index 6172525af0b592907357594e218552f7c3ea25e3..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/gulp.nomadmetainfo.json
+++ /dev/null
@@ -1,481 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the gulp parser.  All names are expected to start with x_gulp_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "Patterson group",
-      "dtypeStr": "C",
-      "name": "x_gulp_patterson_group",
-      "shape": [],
-      "superNames": [ "section_system" ]
-  }, {
-      "description": "Space group",
-      "dtypeStr": "C",
-      "name": "x_gulp_space_group",
-      "shape": [],
-      "superNames": [ "section_system" ]
-  }, {
-      "description": "Title of GULP calculation",
-      "dtypeStr": "C",
-      "name": "x_gulp_title",
-      "shape": [],
-      "superNames": [ "section_run" ]
-  }, {
-      "description": "GULP chemical formula",
-      "dtypeStr": "C",
-      "name": "x_gulp_formula",
-      "shape": [],
-      "superNames": [ "section_system" ]
-  }, {
-      "description": "Number of species in GULP",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_gulp_number_of_species",
-      "shape": [],
-      "superNames": [ "section_method" ]
-  }, {
-      "description": "Number of species in GULP",
-      "dtypeStr": "f",
-      "name": "x_gulp_species_charge",
-      "shape": [ "x_gulp_number_of_species" ],
-      "superNames": [ "section_method" ]
-  }, {
-      "description": "GULP calculation mode input variable",
-      "dtypeStr": "C",
-      "name": "x_gulp_main_keyword",
-      "shape": [],
-      "superNames": [ "x_gulp_section_main_keyword" ]
-  }, {
-      "description": "Section for GULP calculation mode input variable",
-      "kindStr": "type_section",
-      "name": "x_gulp_section_main_keyword",
-      "shape": [],
-      "repeats": true,
-      "superNames": [ "section_run" ]
-  }, {
-      "description": "Section for GULP force field specification",
-      "kindStr": "type_section",
-      "name": "x_gulp_section_forcefield",
-      "shape": [],
-      "repeats": true,
-      "superNames": [ "section_method" ]
-  }, {
-      "description": "GULP force field species 1",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_species_1",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field species 2",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_species_2",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field species 3",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_species_3",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field species 4",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_species_4",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field speciestype 1",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_speciestype_1",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field speciestype 2",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_speciestype_2",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field speciestype 3",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_speciestype_3",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field speciestype 4",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_speciestype_4",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field potential name",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_potential_name",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field parameter A",
-      "dtypeStr": "f",
-      "name": "x_gulp_forcefield_parameter_a",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field parameter B",
-      "dtypeStr": "f",
-      "name": "x_gulp_forcefield_parameter_b",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field parameter C",
-      "dtypeStr": "f",
-      "name": "x_gulp_forcefield_parameter_c",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field parameter D",
-      "dtypeStr": "f",
-      "name": "x_gulp_forcefield_parameter_d",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field cutoff min (can also be a string like 3Bond for some reason)",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_cutoff_min",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP force field cutoff max",
-      "dtypeStr": "f",
-      "name": "x_gulp_forcefield_cutoff_max",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP 3-body force field parameter 1",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_threebody_1",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP 3-body force field parameter 2",
-      "dtypeStr": "f",
-      "name": "x_gulp_forcefield_threebody_2",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP 3-body force field parameter 3",
-      "dtypeStr": "f",
-      "name": "x_gulp_forcefield_threebody_3",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP 3-body force field parameter theta",
-      "dtypeStr": "f",
-      "name": "x_gulp_forcefield_threebody_theta",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP 4-body force field parameter force constant",
-      "dtypeStr": "f",
-      "name": "x_gulp_forcefield_fourbody_force_constant",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP 4-body force field parameter sign",
-      "dtypeStr": "C",
-      "name": "x_gulp_forcefield_fourbody_sign",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP 4-body force field parameter phase",
-      "dtypeStr": "f",
-      "name": "x_gulp_forcefield_fourbody_phase",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP 4-body force field parameter phi0",
-      "dtypeStr": "f",
-      "name": "x_gulp_forcefield_fourbody_phi0",
-      "shape": [],
-      "superNames": [ "x_gulp_section_forcefield" ]
-  }, {
-      "description": "GULP energy term for attachment_energy",
-      "name": "x_gulp_energy_attachment_energy",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for attachment_energy_unit",
-      "name": "x_gulp_energy_attachment_energy_unit",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for bond_order_potentials",
-      "name": "x_gulp_energy_bond_order_potentials",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for brenner_potentials",
-      "name": "x_gulp_energy_brenner_potentials",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for bulk_energy",
-      "name": "x_gulp_energy_bulk_energy",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for dispersion_real_recip",
-      "name": "x_gulp_energy_dispersion_real_recip",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for electric_field_times_distance",
-      "name": "x_gulp_energy_electric_field_times_distance",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for energy_shift",
-      "name": "x_gulp_energy_energy_shift",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for four_body_potentials",
-      "name": "x_gulp_energy_four_body_potentials",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for improper_torsions",
-      "name": "x_gulp_energy_improper_torsions",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for interatomic_potentials",
-      "name": "x_gulp_energy_interatomic_potentials",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for many_body_potentials",
-      "name": "x_gulp_energy_many_body_potentials",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for monopole_monopole_real",
-      "name": "x_gulp_energy_monopole_monopole_real",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for monopole_monopole_recip",
-      "name": "x_gulp_energy_monopole_monopole_recip",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for monopole_monopole_total",
-      "name": "x_gulp_energy_monopole_monopole_total",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for neutralising_energy",
-      "name": "x_gulp_energy_neutralising_energy",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for non_primitive_unit_cell",
-      "name": "x_gulp_energy_non_primitive_unit_cell",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for out_of_plane_potentials",
-      "name": "x_gulp_energy_out_of_plane_potentials",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for primitive_unit_cell",
-      "name": "x_gulp_energy_primitive_unit_cell",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for reaxff_force_field",
-      "name": "x_gulp_energy_reaxff_force_field",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for region_1_2_interaction",
-      "name": "x_gulp_energy_region_1_2_interaction",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for region_2_2_interaction",
-      "name": "x_gulp_energy_region_2_2_interaction",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for self_energy_eem_qeq_sm",
-      "name": "x_gulp_energy_self_energy_eem_qeq_sm",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for sm_coulomb_correction",
-      "name": "x_gulp_energy_sm_coulomb_correction",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for solvation_energy",
-      "name": "x_gulp_energy_solvation_energy",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for three_body_potentials",
-      "name": "x_gulp_energy_three_body_potentials",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP energy term for total_lattice_energy",
-      "name": "x_gulp_energy_total_lattice_energy",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP molecular dynamics time",
-      "name": "x_gulp_md_time",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP molecular dynamics kinetic energy",
-      "name": "x_gulp_md_kinetic_energy",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP molecular dynamics potential energy",
-      "name": "x_gulp_md_potential_energy",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP molecular dynamics total energy",
-      "name": "x_gulp_md_total_energy",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP molecular dynamics temperature",
-      "name": "x_gulp_md_temperature",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-      "description": "GULP molecular dynamics pressure",
-      "name": "x_gulp_md_pressure",
-      "superNames": [ "section_single_configuration_calculation" ],
-      "dtypeStr": "f",
-      "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_cell_alpha",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_cell_beta",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_cell_gamma",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_cell_a",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_cell_b",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_cell_c",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_prim_cell_alpha",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_prim_cell_beta",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_prim_cell_gamma",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_prim_cell_a",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_prim_cell_b",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_prim_cell_c",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "f",
-    "shape": []
-  }, {
-    "description": "grrr",
-    "name": "x_gulp_pbc",
-    "superNames": [ "section_system" ],
-    "dtypeStr": "i",
-    "shape": []
-  }]
-}
diff --git a/gulpparser/nomad_meta_info/lammps.nomadmetainfo.json b/gulpparser/nomad_meta_info/lammps.nomadmetainfo.json
deleted file mode 100644
index 123ea0fb4d48eec2ec18151690e6342d7d2f577b..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/lammps.nomadmetainfo.json
+++ /dev/null
@@ -1,402 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the EP parser, all names are expected to start with x_lammps_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "PBC image flag index.",
-      "dtypeStr": "i",
-      "name": "x_lammps_atom_positions_image_index",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "units": " ",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Position of the atoms in a scaled format [0, 1].",
-      "dtypeStr": "f",
-      "name": "x_lammps_atom_positions_scaled",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "units": " ",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Position of the atoms wrapped back to the periodic box.",
-      "dtypeStr": "f",
-      "name": "x_lammps_atom_positions_wrapped",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "units": "m",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "MD barostat target pressure.",
-      "dtypeStr": "f",
-      "name": "x_lammps_barostat_target_pressure",
-      "shape": [],
-      "units": "Pa",
-      "superNames": [
-        "settings_barostat"
-      ]
-    }, {
-      "description": "MD barostat relaxation time.",
-      "dtypeStr": "f",
-      "name": "x_lammps_barostat_tau",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_barostat"
-      ]
-    }, {
-      "description": "MD barostat type, valid values are defined in the barostat_type wiki page.",
-      "dtypeStr": "C",
-      "name": "x_lammps_barostat_type",
-      "shape": [],
-      "superNames": [
-        "settings_barostat"
-      ]
-    }, {
-      "description": "MD integration time step.",
-      "dtypeStr": "f",
-      "name": "x_lammps_integrator_dt",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "MD integrator type, valid values are defined in the integrator_type wiki page.",
-      "dtypeStr": "C",
-      "name": "x_lammps_integrator_type",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "Reference to the atom type of each interaction atoms.",
-      "dtypeStr": "r",
-      "name": "x_lammps_interaction_atom_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": ["number_of_atoms_per_interaction"],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Langevin thermostat damping factor.",
-      "dtypeStr": "f",
-      "name": "x_lammps_langevin_gamma",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "Reference to the atom type of each molecule interaction atoms.",
-      "dtypeStr": "r",
-      "name": "x_lammps_molecule_interaction_atom_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": ["number_of_atoms_per_interaction"],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Number of defined pair interactions within a molecule (L-J pairs).",
-      "dtypeStr": "i",
-      "name": "x_lammps_number_of_defined_molecule_pair_interactions",
-      "shape": [],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Number of defined pair interactions (L-J pairs).",
-      "dtypeStr": "i",
-      "name": "x_lammps_number_of_defined_pair_interactions",
-      "shape": [],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Number of requested MD integration time steps.",
-      "dtypeStr": "f",
-      "name": "x_lammps_number_of_steps_requested",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "Reference to the atom type for pair interactions.",
-      "dtypeStr": "r",
-      "name": "x_lammps_pair_interaction_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": [
-        "x_lammps_number_of_defined_pair_interactions",
-        "number_of_atoms_per_interaction"
-      ],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Pair interactions parameters.",
-      "dtypeStr": "f",
-      "name": "x_lammps_pair_interaction_parameters",
-      "shape": [
-        "x_lammps_number_of_defined_pair_interactions",
-        2
-      ],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Molecule pair interactions parameters.",
-      "dtypeStr": "f",
-      "name": "x_lammps_pair_molecule_interaction_parameters",
-      "shape": [
-        "number_of_defined_molecule_pair_interactions",
-        2
-      ],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Reference to the atom type for pair interactions within a molecule.",
-      "dtypeStr": "r",
-      "name": "x_lammps_pair_molecule_interaction_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": [
-        "x_lammps_number_of_defined_pair_interactions",
-        "number_of_atoms_per_interaction"
-      ],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "MD thermostat level (see wiki: single, multiple, regional).",
-      "dtypeStr": "C",
-      "name": "x_lammps_thermostat_level",
-      "shape": [],
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "MD thermostat target temperature.",
-      "dtypeStr": "f",
-      "name": "x_lammps_thermostat_target_temperature",
-      "shape": [],
-      "units": "K",
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "MD thermostat relaxation time.",
-      "dtypeStr": "f",
-      "name": "x_lammps_thermostat_tau",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "MD thermostat type, valid values are defined in the thermostat_type wiki page.",
-      "dtypeStr": "C",
-      "name": "x_lammps_thermostat_type",
-      "shape": [],
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "Program version date.",
-      "dtypeStr": "C",
-      "name": "x_lammps_program_version_date",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-    "description":"test",
-    "name": "x_lammps_xlo_xhi",
-    "superNames": [
-      "section_topology"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  }, {
-    "description":"Filename of data file",
-    "name": "x_lammps_data_file_store",
-    "superNames": [
-      "section_topology"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  }, {
-    "description":"dummy",
-    "name": "x_lammps_dummy",
-    "superNames": [
-      "section_topology",
-      "section_run"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  },  {
-    "name": "x_lammps_dummy_text",
-    "description": "dummy text",
-    "superNames": [
-      "section_run"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  },   {
-    "name": "x_lammps_input_units_store",
-    "description": "It determines the units of all quantities specified in the input script and data file, as well as quantities output to the screen, log file, and dump files.",
-    "superNames": ["section_topology"],
-    "dtypeStr": "C",
-    "shape": []
-  },
-    {
-      "name": "x_lammps_data_bd_types_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_lammps_data_bd_count_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_lammps_data_ag_count_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_lammps_data_at_types_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_lammps_data_dh_count_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_lammps_data_angles_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_lammps_data_angle_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_lammps_data_bond_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_lammps_data_dihedral_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_lammps_data_dihedral_coeff_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_lammps_masses_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_lammps_data_topo_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_lammps_trj_timestep_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_lammps_trj_number_of_atoms_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_lammps_trj_box_bound_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },    {
-      "name": "x_lammps_trj_box_bounds_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_lammps_trj_variables_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_lammps_trj_atoms_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    }
-
-  ]
-}
diff --git a/gulpparser/nomad_meta_info/lib_atoms.nomadmetainfo.json b/gulpparser/nomad_meta_info/lib_atoms.nomadmetainfo.json
deleted file mode 100644
index be36349a43eecaebc2aa107c4a02029050de449b..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/lib_atoms.nomadmetainfo.json
+++ /dev/null
@@ -1,251 +0,0 @@
-{
-  "dependencies": [
-    {
-      "relativePath": "common.nomadmetainfo.json"
-    },
-    {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }
-  ],
-  "description": "meta info used by the EP parser, all names are expected to start with x_lib_atoms_",
-  "metaInfos": [
-    {
-      "description": "Description of Gaussian Approximation Potentials (GAPs).",
-      "kindStr": "type_section",
-      "name": "x_lib_atoms_section_gap",
-      "repeats": false,
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "description": "Virial tensor for this frame.",
-      "dtypeStr": "f",
-      "name": "x_lib_atoms_virial_tensor",
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "units": "Pa"
-    },
-    {
-      "description": "References to frames in training configuration.",
-      "dtypeStr": "r",
-      "name": "x_lib_atoms_training_config_refs",
-      "shape": [
-        "n_sparseX"
-      ],
-      "superNames": [
-        "x_lib_atoms_section_gap"
-      ]
-    },
-    {
-      "description": "Configuration type, e.g. = dislocation_quadrupole.",
-      "dtypeStr": "C",
-      "name": "x_lib_atoms_config_type",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "GAP classifier.",
-      "dtypeStr": "C",
-      "name": "x_lib_atoms_GAP_params_label",
-      "shape": [],
-      "superNames": [
-        "x_lib_atoms_section_gap"
-      ]
-    },
-    {
-      "description": "GAP classifier.",
-      "dtypeStr": "C",
-      "name": "x_lib_atoms_GAP_params_svn_version",
-      "shape": [],
-      "superNames": [
-        "x_lib_atoms_section_gap"
-      ]
-    },
-    {
-      "description": "GAP classifier.",
-      "dtypeStr": "C",
-      "name": "x_lib_atoms_GAP_data_do_core",
-      "shape": [],
-      "superNames": [
-        "x_lib_atoms_section_gap"
-      ]
-    },
-    {
-      "description": "GAP classifier.",
-      "dtypeStr": "f",
-      "name": "x_lib_atoms_GAP_data_e0",
-      "shape": [],
-      "superNames": [
-        "x_lib_atoms_section_gap"
-      ]
-    },
-    {
-      "description": "GAP classifier.",
-      "dtypeStr": "C",
-      "name": "x_lib_atoms_command_line_command_line",
-      "shape": [],
-      "superNames": [
-        "x_lib_atoms_section_gap"
-      ]
-    },
-    {
-      "description": "GAP classifier.",
-      "dtypeStr": "i",
-      "name": "x_lib_atoms_gpSparse_n_coordinate",
-      "shape": [],
-      "superNames": [
-        "x_lib_atoms_section_gap"
-      ]
-    },
-    {
-      "description": "GAP classifier.",
-      "dtypeStr": "i",
-      "name": "x_lib_atoms_gpCoordinates_n_permutations",
-      "shape": [],
-      "superNames": [
-        "x_lib_atoms_section_gap"
-      ]
-    },
-    {
-      "description": "GAP classifier.",
-      "dtypeStr": "C",
-      "name": "x_lib_atoms_gpCoordinates_sparsified",
-      "shape": [],
-      "superNames": [
-        "x_lib_atoms_section_gap"
-      ]
-    },
-    {
-      "description": "GAP classifier.",
-      "dtypeStr": "f",
-      "name": "x_lib_atoms_gpCoordinates_signal_variance",
-      "shape": [],
-      "superNames": [
-        "x_lib_atoms_section_gap"
-      ]
-    },
-    {
-      "description": "GAP classifier.",
-      "dtypeStr": "C",
-      "name": "x_lib_atoms_gpCoordinates_label",
-      "shape": [],
-      "superNames": [
-        "x_lib_atoms_section_gap"
-      ]
-    },
-    {
-      "description": "GAP classifier.",
-      "dtypeStr": "i",
-      "name": "x_lib_atoms_gpCoordinates_n_sparseX",
-      "shape": [],
-      "superNames": [
-        "x_lib_atoms_section_gap"
-      ]
-    },
-    {
-      "description": "GAP classifier.",
-      "dtypeStr": "i",
-      "name": "x_lib_atoms_gpCoordinates_covariance_type",
-      "shape": [],
-      "superNames": [
-        "x_lib_atoms_section_gap"
-      ]
-    },
-    {
-      "description": "GAP classifier.",
-      "dtypeStr": "f",
-      "name": "x_lib_atoms_gpCoordinates_signal_mean",
-      "shape": [],
-      "superNames": [
-        "x_lib_atoms_section_gap"
-      ]
-    },
-    {
-      "description": "GAP classifier.",
-      "dtypeStr": "C",
-      "name": "x_lib_atoms_gpCoordinates_sparseX_filename",
-      "shape": [],
-      "superNames": [
-        "x_lib_atoms_section_gap"
-      ]
-    },
-    {
-      "description": "GAP classifier.",
-      "dtypeStr": "i",
-      "name": "x_lib_atoms_gpCoordinates_dimensions",
-      "shape": [],
-      "superNames": [
-        "x_lib_atoms_section_gap"
-      ]
-    },
-    {
-      "description": "GAP classifier.",
-      "dtypeStr": "f",
-      "name": "x_lib_atoms_gpCoordinates_theta",
-      "shape": [],
-      "superNames": [
-        "x_lib_atoms_section_gap"
-      ]
-    },
-    {
-      "description": "GAP classifier.",
-      "dtypeStr": "C",
-      "name": "x_lib_atoms_gpCoordinates_descriptor",
-      "shape": [],
-      "superNames": [
-        "x_lib_atoms_section_gap"
-      ]
-    },
-    {
-      "description": "GAP classifier.",
-      "dtypeStr": "i",
-      "name": "x_lib_atoms_gpCoordinates_perm_permutation",
-      "shape": [],
-      "superNames": [
-        "x_lib_atoms_section_gap"
-      ]
-    },
-    {
-      "description": "GAP classifier.",
-      "dtypeStr": "i",
-      "name": "x_lib_atoms_gpCoordinates_perm_i",
-      "shape": [],
-      "superNames": [
-        "x_lib_atoms_section_gap"
-      ]
-    },
-    {
-      "description": "GAP classifier.",
-      "dtypeStr": "f",
-      "name": "x_lib_atoms_gpCoordinates_alpha",
-      "shape": [
-        "n_sparseX",
-        2
-      ],
-      "superNames": [
-        "x_lib_atoms_section_gap"
-      ]
-    },
-    {
-      "description": "GAP classifier.",
-      "dtypeStr": "f",
-      "name": "x_lib_atoms_gpCoordinates_sparseX",
-      "shape": [
-        "n_sparseX",
-        "dimensions"
-      ],
-      "superNames": [
-        "x_lib_atoms_section_gap"
-      ]
-    }
-  ],
-  "type": "nomad_meta_info_1_0"
-}
\ No newline at end of file
diff --git a/gulpparser/nomad_meta_info/main.nomadmetainfo.json b/gulpparser/nomad_meta_info/main.nomadmetainfo.json
deleted file mode 100644
index 3e08f5f20e763532034ff623031bc683f6a9ced2..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/main.nomadmetainfo.json
+++ /dev/null
@@ -1,10 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "main meta info (common and meta_types)",
-  "dependencies": [ {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }, {
-      "relativePath": "common.nomadmetainfo.json"
-    }],
-  "metaInfos": [ ]
-}
diff --git a/gulpparser/nomad_meta_info/meta_types.nomadmetainfo.json b/gulpparser/nomad_meta_info/meta_types.nomadmetainfo.json
deleted file mode 100644
index 94851f8af8171c25ad8a1215029fe63e68f5f259..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/meta_types.nomadmetainfo.json
+++ /dev/null
@@ -1,45 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "The meta infos that describe other meta info",
-  "metaInfos": [ {
-      "description": "A property used only to classify other concrete properties, and thus without an associated value",
-      "kindStr": "type_meta",
-      "name": "type_abstract_document_content",
-      "superNames": []
-    }, {
-      "description": "kind of InfoKinds describing the type of information contained in documents (Infos)",
-      "kindStr": "type_meta",
-      "name": "type_connection",
-      "superNames": []
-    }, {
-      "description": "A dimension of other quantities. The value is an integer, the dimension of that scale. If the value is the same the dimension is assumed compatible with other having the same dimension. On Hdf5 this corresponds to a netcdf scale, and for every type_dimension and every distinct dimension a scale object is created.",
-      "kindStr": "type_meta",
-      "name": "type_dimension",
-      "superNames": []
-    }, {
-      "description": "Kind of something contained in a document",
-      "kindStr": "type_meta",
-      "name": "type_document_content",
-      "superNames": []
-    }, {
-      "description": "kind of InfoKinds describing the type of documents (Infos)",
-      "kindStr": "type_meta",
-      "name": "type_document",
-      "superNames": []
-    }, {
-      "description": "A property used to group other properties. A meta info X of kind SectionType implicitly defines a meta info X_identifier of type string and a meta info X_index of type integer inheriting from it.",
-      "kindStr": "type_meta",
-      "name": "type_section",
-      "superNames": []
-    }, {
-      "description": "kind of InfoKinds describing a meta type that has not been defined, and is unknown",
-      "kindStr": "type_meta",
-      "name": "type_unknown_meta",
-      "superNames": []
-    }, {
-      "description": "kind of InfoKinds describing a type of information that has not been defined, and is unknown",
-      "kindStr": "type_meta",
-      "name": "type_unknown",
-      "superNames": []
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/molcas.nomadmetainfo.json b/gulpparser/nomad_meta_info/molcas.nomadmetainfo.json
deleted file mode 100644
index 82f79a8f1934f24977a48fdc617f2945a00bf00f..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/molcas.nomadmetainfo.json
+++ /dev/null
@@ -1,84 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the molcas parser.  All names are expected to start with x_molcas_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-    "description": "Molcas method name (without UHF; see x_molcas_uhf)",
-    "dtypeStr": "C",
-    "name": "x_molcas_method_name",
-    "superNames": [ "section_method" ],
-    "shape": []
-  }, {
-    "description": "If the Molcas method is UHF.",
-    "dtypeStr": "b",
-    "name": "x_molcas_uhf",
-    "superNames": [ "section_method" ],
-    "shape": []
-  }, {
-      "description": "Section for Molcas frequency (symmetry, frequency, intensity)",
-      "kindStr": "type_section",
-      "name": "x_molcas_section_frequency",
-      "repeats": true,
-      "superNames": [ "section_single_configuration_calculation" ],
-      "shape": []
-  }, {
-      "description": "Molcas frequency value",
-      "dtypeStr": "f",
-      "name": "x_molcas_frequency_value",
-      "superNames": ["x_molcas_section_frequency"],
-      "shape": []
-  }, {
-      "description": "Molcas imaginary frequency value",
-      "dtypeStr": "f",
-      "name": "x_molcas_imaginary_frequency_value",
-      "superNames": ["x_molcas_section_frequency"],
-      "shape": []
-  }, {
-      "description": "Molcas intensity value",
-      "dtypeStr": "f",
-      "name": "x_molcas_frequency_intensity",
-      "superNames": ["x_molcas_section_frequency"],
-      "shape": []
-  }, {
-      "description": "Molcas symmetry for frequencies",
-      "dtypeStr": "C",
-      "name": "x_molcas_frequency_symmetry",
-      "superNames": ["x_molcas_section_frequency"],
-      "shape": []
-  }, {
-      "description": "Molcas slapaf (geometry optimization) grad (force) norm",
-      "dtypeStr": "f",
-      "name": "x_molcas_slapaf_grad_norm",
-      "superNames": ["section_single_configuration_calculation"],
-      "shape": []
-  }, {
-      "description": "Molcas slapaf (geometry optimization) grad (force) max",
-      "dtypeStr": "f",
-      "name": "x_molcas_slapaf_grad_max",
-      "superNames": ["section_single_configuration_calculation"],
-      "shape": []
-  }, {
-      "description": "Section for Molcas basis sets",
-      "kindStr": "type_section",
-      "name": "x_molcas_section_basis",
-      "repeats": true,
-      "superNames": [ "section_method" ],
-      "shape": []
-  }, {
-      "description": "Molcas basis set atom label.",
-      "dtypeStr": "C",
-      "name": "x_molcas_basis_atom_label",
-      "superNames": ["x_molcas_section_basis"],
-      "shape": []
-  }, {
-      "description": "Molcas basis set name.  Repeated strings of '.' are compressed to a single '.'.  Any leading or trailing '.' are stripped.",
-      "dtypeStr": "C",
-      "name": "x_molcas_basis_name",
-      "superNames": ["x_molcas_section_basis"],
-      "shape": []
-  }]
-}
diff --git a/gulpparser/nomad_meta_info/mopac.nomadmetainfo.json b/gulpparser/nomad_meta_info/mopac.nomadmetainfo.json
deleted file mode 100644
index d5e8d8f8969372c3af8f36db5346791811f8b6bf..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/mopac.nomadmetainfo.json
+++ /dev/null
@@ -1,34 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "metainfo for the mopac_parser",
-  "dependencies": [ {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }, {
-      "relativePath": "common.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "Final heat of formation",
-      "dtypeStr": "f",
-      "name": "x_mopac_fhof",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Mopac keyword line (it controls the calculation)",
-      "dtypeStr": "C",
-      "name": "x_mopac_keyword_line",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Mopac method, i.e. PM7, AM1, etc..",
-      "dtypeStr": "C",
-      "name": "x_mopac_method",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/namd.nomadmetainfo.json b/gulpparser/nomad_meta_info/namd.nomadmetainfo.json
deleted file mode 100644
index 5a9eb9b4fdb565533ac6123791ef0f79ebe352e0..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/namd.nomadmetainfo.json
+++ /dev/null
@@ -1,2098 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the NAMD parser, all names are expected to start with x_namd_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "PBC image flag index.",
-      "dtypeStr": "i",
-      "name": "x_namd_atom_positions_image_index",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "units": " ",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Position of the atoms in a scaled format [0, 1].",
-      "dtypeStr": "f",
-      "name": "x_namd_atom_positions_scaled",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "units": " ",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Position of the atoms wrapped back to the periodic box.",
-      "dtypeStr": "f",
-      "name": "x_namd_atom_positions_wrapped",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "units": "m",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Lattice dimensions in a vector. Vector includes [a, b, c] lengths.",
-      "dtypeStr": "f",
-      "name": "x_namd_lattice_lengths",
-      "repeats": true,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "section_system",
-        "configuration_core"
-      ]
-    }, {
-      "description": "Angles of lattice vectors. Vector includes [alpha, beta, gamma] in degrees.",
-      "dtypeStr": "f",
-      "name": "x_namd_lattice_angles",
-      "repeats": true,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "section_system",
-        "configuration_core"
-      ]
-    }, {
-      "description": "MD barostat target pressure.",
-      "dtypeStr": "f",
-      "name": "x_namd_barostat_target_pressure",
-      "shape": [],
-      "units": "Pa",
-      "superNames": [
-        "settings_barostat"
-      ]
-    }, {
-      "description": "MD barostat relaxation time.",
-      "dtypeStr": "f",
-      "name": "x_namd_barostat_tau",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_barostat"
-      ]
-    }, {
-      "description": "MD barostat type, valid values are defined in the barostat_type wiki page.",
-      "dtypeStr": "C",
-      "name": "x_namd_barostat_type",
-      "shape": [],
-      "superNames": [
-        "settings_barostat"
-      ]
-    }, {
-      "description": "MD integration time step.",
-      "dtypeStr": "f",
-      "name": "x_namd_integrator_dt",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "MD integrator type, valid values are defined in the integrator_type wiki page.",
-      "dtypeStr": "C",
-      "name": "x_namd_integrator_type",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "Periodic boundary condition type in the sampling (non-PBC or PBC).",
-      "dtypeStr": "C",
-      "name": "x_namd_periodicity_type",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "Atom name of an atom in topology definition.",
-      "name": "x_namd_atom_name",
-      "dtypeStr": "C",
-      "shape": [], 
-      "superNames": [
-        "section_atom_type"
-      ]   
-    }, {
-      "description": "Atom type of an atom in topology definition.",
-      "name": "x_namd_atom_type",
-      "dtypeStr": "C",
-      "shape": [], 
-      "superNames": [
-        "section_atom_type"
-      ]   
-    }, {
-      "description": "Atom type of an atom in topology definition.",
-      "name": "x_namd_atom_element",
-      "dtypeStr": "C",
-      "shape": [], 
-      "superNames": [
-        "section_atom_type"
-      ]   
-    }, {
-      "description": "Element symbol of an atom type.",
-      "dtypeStr": "C",
-      "name": "x_namd_atom_type_element",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ]
-    }, {
-      "description": "van der Waals radius of an atom type.",
-      "dtypeStr": "f",
-      "name": "x_namd_atom_type_radius",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ]
-    }, {
-      "description": "Reference to the atom type of each interaction atoms.",
-      "dtypeStr": "r",
-      "name": "x_namd_interaction_atom_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": ["number_of_atoms_per_interaction"],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Number of atoms involved in this type.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_atoms_per_type",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ]
-    }, {
-      "description": "Reference to the atoms of each atom type.",
-      "dtypeStr": "r",
-      "name": "x_namd_atom_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type",
-        "x_namd_section_atom_to_atom_type_ref"
-      ],
-      "shape": ["number_of_atoms_per_type"],
-      "superNames": [
-        "section_topology",
-        "x_namd_section_atom_to_atom_type_ref"
-      ]
-    }, {
-      "description": "Langevin thermostat damping factor.",
-      "dtypeStr": "f",
-      "name": "x_namd_langevin_gamma",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "Reference to the atom type of each molecule interaction atoms.",
-      "dtypeStr": "r",
-      "name": "x_namd_molecule_interaction_atom_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": ["number_of_atoms_per_interaction"],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Number of defined pair interactions within a molecule (L-J pairs).",
-      "dtypeStr": "i",
-      "name": "x_namd_number_of_defined_molecule_pair_interactions",
-      "shape": [],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Number of defined pair interactions (L-J pairs).",
-      "dtypeStr": "i",
-      "name": "x_namd_number_of_defined_pair_interactions",
-      "shape": [],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Number of requested MD integration time steps.",
-      "dtypeStr": "f",
-      "name": "x_namd_number_of_steps_requested",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "Reference to the atom type for pair interactions.",
-      "dtypeStr": "r",
-      "name": "x_namd_pair_interaction_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": [
-        "x_namd_number_of_defined_pair_interactions",
-        "number_of_atoms_per_interaction"
-      ],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Pair interactions parameters.",
-      "dtypeStr": "f",
-      "name": "x_namd_pair_interaction_parameters",
-      "shape": [
-        "x_namd_number_of_defined_pair_interactions",
-        2
-      ],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Molecule pair interactions parameters.",
-      "dtypeStr": "f",
-      "name": "x_namd_pair_molecule_interaction_parameters",
-      "shape": [
-        "number_of_defined_molecule_pair_interactions",
-        2
-      ],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Reference to the atom type for pair interactions within a molecule.",
-      "dtypeStr": "r",
-      "name": "x_namd_pair_molecule_interaction_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": [
-        "x_namd_number_of_defined_pair_interactions",
-        "number_of_atoms_per_interaction"
-      ],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "MD thermostat level (see wiki: single, multiple, regional).",
-      "dtypeStr": "C",
-      "name": "x_namd_thermostat_level",
-      "shape": [],
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "MD thermostat target temperature.",
-      "dtypeStr": "f",
-      "name": "x_namd_thermostat_target_temperature",
-      "shape": [],
-      "units": "K",
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "MD thermostat relaxation time.",
-      "dtypeStr": "f",
-      "name": "x_namd_thermostat_tau",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "MD thermostat type, valid values are defined in the thermostat_type wiki page.",
-      "dtypeStr": "C",
-      "name": "x_namd_thermostat_type",
-      "shape": [],
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "Program version date.",
-      "dtypeStr": "C",
-      "name": "x_namd_program_version_date",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Program task no.",
-      "name": "x_namd_parallel_task_nr",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Program Build OS/ARCH",
-      "name": "x_namd_build_osarch",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Program Build date",
-      "name": "x_namd_program_build_date",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Program citations",
-      "name": "x_namd_program_citation",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Number of tasks in parallel program (MPI).",
-      "name": "x_namd_number_of_tasks",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "NAMD program module version.",
-      "name": "x_namd_program_module_version",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "NAMD program license.",
-      "name": "x_namd_program_license",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-    "description":"test",
-    "name": "x_namd_xlo_xhi",
-    "superNames": [
-      "section_run"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  }, {
-    "description":"Filename of data file",
-    "name": "x_namd_data_file_store",
-    "superNames": [
-      "section_run"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  }, {
-    "description":"dummy",
-    "name": "x_namd_dummy",
-    "superNames": [
-      "section_system",
-      "section_run"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  },  {
-    "name": "x_namd_section_input_output_files",
-    "kindStr": "type_section",
-    "description": "Section to store input and output file names",
-    "repeats": true,
-    "shape": [],
-    "superNames": [
-      "section_run"
-    ]
-  }, {
-    "description": "NAMD input topology file.",
-    "name": "x_namd_inout_file_structure",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_namd_section_input_output_files"
-    ]
-  }, {
-    "description": "NAMD output trajectory file.",
-    "name": "x_namd_inout_file_traj_coord",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_namd_section_input_output_files"
-    ]
-  }, {
-    "description": "NAMD output file for velocities in the trajectory.",
-    "name": "x_namd_inout_file_traj_vel",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_namd_section_input_output_files"
-    ]
-  }, {
-    "description": "NAMD output file for forces in the trajectory.",
-    "name": "x_namd_inout_file_traj_force",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_namd_section_input_output_files"
-    ]
-  }, {
-    "description": "NAMD output coordinates file.",
-    "name": "x_namd_inout_file_output_coord",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_namd_section_input_output_files"
-    ]
-  }, {
-    "description": "NAMD output velocities file.",
-    "name": "x_namd_inout_file_output_vel",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_namd_section_input_output_files"
-    ]
-  }, {
-    "description": "NAMD output forces file.",
-    "name": "x_namd_inout_file_output_force",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_namd_section_input_output_files"
-    ]
-  }, {
-    "description": "NAMD input coordinates file.",
-    "name": "x_namd_inout_file_input_coord",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_namd_section_input_output_files"
-    ]
-  }, {
-    "description": "NAMD input velocities file.",
-    "name": "x_namd_inout_file_input_vel",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_namd_section_input_output_files"
-    ]
-  }, {
-    "description": "NAMD restart coordinates file.",
-    "name": "x_namd_inout_file_restart_coord",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_namd_section_input_output_files"
-    ]
-  }, {
-    "description": "NAMD restart velocities file.",
-    "name": "x_namd_inout_file_restart_vel",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_namd_section_input_output_files"
-    ]
-  }, {
-    "description": "NAMD FFTW data file.",
-    "name": "x_namd_inout_file_fftw_datafile",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_namd_section_input_output_files"
-    ]
-  }, {
-    "description": "NAMD MD output log file.",
-    "name": "x_namd_inout_file_mdlog",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_namd_section_input_output_files"
-    ]
-  }, {
-    "description": "Parameters of mdin belonging to x_namd_section_control_parameters.",
-    "kindStr": "type_abstract_document_content",
-    "name": "x_namd_mdin_input_output_files",
-    "repeats": true,
-    "superNames": [
-      "x_namd_section_input_output_files"
-    ]
-  },   {
-    "name": "x_namd_section_control_parameters",
-    "kindStr": "type_section",
-    "description": "Section to store the input and output control parameters",
-    "repeats": true,
-    "shape": [],
-    "superNames": [
-      "section_run"
-    ]
-  }, {
-    "description": "NAMD running environment and control parameters.",
-    "name": "x_namd_inout_control_timestep",
-    "dtypeStr": "C",
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]
-  }, {
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-    "name": "x_namd_inout_control_langevin_piston_temperature",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]   
-  }, {
-    "description": "NAMD running environment and control parameters.",
-    "name": "x_namd_inout_control_pressure_control",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]   
-  }, {
-    "description": "NAMD running environment and control parameters.",
-    "name": "x_namd_inout_control_initial_strain_rate",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]   
-  }, {
-    "description": "NAMD running environment and control parameters.",
-    "name": "x_namd_inout_control_cell_fluctuation",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]   
-  }, {
-    "description": "NAMD running environment and control parameters.",
-    "name": "x_namd_inout_control_particle_mesh_ewald",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]   
-  }, {
-    "description": "NAMD running environment and control parameters.",
-    "name": "x_namd_inout_control_pme_tolerance",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]   
-  }, {
-    "description": "NAMD running environment and control parameters.",
-    "name": "x_namd_inout_control_pme_ewald_coefficient",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]   
-  }, {
-    "description": "NAMD running environment and control parameters.",
-    "name": "x_namd_inout_control_pme_interpolation_order",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]   
-  }, {
-    "description": "NAMD running environment and control parameters.",
-    "name": "x_namd_inout_control_pme_grid_dimensions",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]   
-  }, {
-    "description": "NAMD running environment and control parameters.",
-    "name": "x_namd_inout_control_pme_maximum_grid_spacing",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]   
-  }, {
-    "description": "NAMD running environment and control parameters.",
-    "name": "x_namd_inout_control_fftw_data_file",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]   
-  }, {
-    "description": "NAMD running environment and control parameters.",
-    "name": "x_namd_inout_control_full_electrostatic_evaluation_frequency",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]   
-  }, {
-    "description": "NAMD running environment and control parameters.",
-    "name": "x_namd_inout_control_minimization",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]   
-  }, {
-    "description": "NAMD running environment and control parameters.",
-    "name": "x_namd_inout_control_velocity_quenching",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]   
-  }, {
-    "description": "NAMD running environment and control parameters.",
-    "name": "x_namd_inout_control_verlet_integrator",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]   
-  }, {
-    "description": "NAMD running environment and control parameters.",
-    "name": "x_namd_inout_control_random_number_seed",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]   
-  }, {
-    "description": "NAMD running environment and control parameters.",
-    "name": "x_namd_inout_control_use_hydrogen_bonds",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]   
-  }, {
-    "description": "NAMD running environment and control parameters.",
-    "name": "x_namd_inout_control_coordinate_pdb",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]   
-  }, {
-    "description": "NAMD running environment and control parameters.",
-    "name": "x_namd_inout_control_structure_file",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]   
-  }, {
-    "description": "NAMD running environment and control parameters.",
-    "name": "x_namd_inout_control_parameter_file",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]   
-  }, {
-    "description": "NAMD running environment and control parameters.",
-    "name": "x_namd_inout_control_number_of_parameters",
-    "dtypeStr": "i",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]   
-  }, {
-    "description": "NAMD running environment and control parameters.",
-    "name": "x_namd_inout_control_parameters",
-    "dtypeStr": "C",
-    "shape": [
-        "x_namd_inout_control_number_of_parameters"
-    ], 
-    "superNames": [
-      "section_run",
-      "x_namd_section_control_parameters"
-    ]   
-  }, {
-    "name": "x_namd_section_atom_to_atom_type_ref",
-    "kindStr": "type_section",
-    "description": "Section to store atom label to atom type definition list",
-    "repeats": true,
-    "shape": [],
-    "superNames": [
-      "section_topology"
-    ]
-  }, {
-    "description": "Parameters of mdin belonging to x_namd_section_control_parameters.",
-    "kindStr": "type_abstract_document_content",
-    "name": "x_namd_mdin_control_parameters",
-    "repeats": true,
-    "superNames": [
-      "x_namd_section_control_parameters"
-    ]
-  },   {
-    "description":"finline in mdin",
-    "name": "x_namd_mdin_finline",
-    "superNames": [
-      "section_system",
-      "section_run"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  },  {
-    "name": "x_namd_input_units_store",
-    "description": "It determines the units of all quantities specified in the input script and data file, as well as quantities output to the screen, log file, and dump files.",
-    "superNames": ["section_topology"],
-    "dtypeStr": "C",
-    "shape": []
-  },
-    {
-      "name": "x_namd_data_bond_types_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_namd_data_bond_count_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_namd_data_angle_count_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_namd_data_atom_types_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_namd_data_dihedral_count_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_namd_data_angles_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_namd_data_angle_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_namd_data_bond_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_namd_data_dihedral_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_namd_data_dihedral_coeff_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_namd_masses_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_namd_data_topo_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_namd_traj_timestep_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_namd_traj_number_of_atoms_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_namd_traj_box_bound_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },    {
-      "name": "x_namd_traj_box_bounds_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_namd_traj_variables_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_namd_traj_atoms_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_namd_program_working_path",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_namd_program_execution_host",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_namd_program_execution_path",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_namd_program_module",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_namd_program_execution_date",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_namd_program_execution_time",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_namd_mdin_header",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_namd_mdin_wt",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Gives the number of volumes in this sequence of frames, see x_namd_frame_sequence_volume.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_namd_number_of_volumes_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of densities in this sequence of frames, see x_namd_frame_sequence_density.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_namd_number_of_densities_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of bond_energies in this sequence of frames, see x_namd_frame_sequence_bond_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_namd_number_of_bond_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of angle_energies in this sequence of frames, see x_namd_frame_sequence_angle_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_namd_number_of_angle_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of proper_dihedral_energies in this sequence of frames, see x_namd_frame_sequence_proper_dihedral_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_namd_number_of_proper_dihedral_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of improper_dihedral_energies in this sequence of frames, see x_namd_frame_sequence_improper_dihedral_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_namd_number_of_improper_dihedral_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of cmap_dihedral_energies in this sequence of frames, see x_namd_frame_sequence_cmap_dihedral_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_namd_number_of_cmap_dihedral_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of vdw_energies in this sequence of frames, see x_namd_frame_sequence_vdw_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_namd_number_of_vdw_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of boundary_energies in this sequence of frames, see x_namd_frame_sequence_boundary_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_namd_number_of_boundary_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of electrostatic_energies in this sequence of frames, see x_namd_frame_sequence_electrostatic_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_namd_number_of_electrostatic_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of total2_energies in this sequence of frames, see x_namd_frame_sequence_total2_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_namd_number_of_total2_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of total3_energies in this sequence of frames, see x_namd_frame_sequence_total3_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_namd_number_of_total3_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of misc_energies in this sequence of frames, see x_namd_frame_sequence_misc_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_namd_number_of_misc_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_namd_frame_sequence_densities values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_namd_frame_sequence_density_frames",
-      "shape": [
-        "x_namd_number_of_densities_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the density along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_density_frames.",
-      "dtypeStr": "f",
-      "name": "x_namd_frame_sequence_density",
-      "shape": [
-        "x_namd_number_of_densities_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_namd_frame_sequence_cmap_dihedral_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_namd_frame_sequence_cmap_dihedral_energy_frames",
-      "shape": [
-        "x_namd_number_of_cmap_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the cmap_dihedral_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_cmap_dihedral_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_namd_frame_sequence_cmap_dihedral_energy",
-      "shape": [
-        "x_namd_number_of_cmap_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_namd_frame_sequence_improper_dihedral_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_namd_frame_sequence_improper_dihedral_energy_frames",
-      "shape": [
-        "x_namd_number_of_improper_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the improper_dihedral_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_improper_dihedral_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_namd_frame_sequence_improper_dihedral_energy",
-      "shape": [
-        "x_namd_number_of_improper_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_namd_frame_sequence_proper_dihedral_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_namd_frame_sequence_proper_dihedral_energy_frames",
-      "shape": [
-        "x_namd_number_of_proper_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the proper_dihedral_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_proper_dihedral_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_namd_frame_sequence_proper_dihedral_energy",
-      "shape": [
-        "x_namd_number_of_proper_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_namd_frame_sequence_bond_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_namd_frame_sequence_bond_energy_frames",
-      "shape": [
-        "x_namd_number_of_bond_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the bond_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_bond_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_namd_frame_sequence_bond_energy",
-      "shape": [
-        "x_namd_number_of_bond_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_namd_frame_sequence_boundary values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_namd_frame_sequence_boundary_frames",
-      "shape": [
-        "x_namd_number_of_boundary_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the boundary along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_boundary_frames.",
-      "dtypeStr": "f",
-      "name": "x_namd_frame_sequence_boundary",
-      "shape": [
-        "x_namd_number_of_boundary_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_namd_frame_sequence_angle_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_namd_frame_sequence_angle_energy_frames",
-      "shape": [
-        "x_namd_number_of_angle_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the angle_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_angle_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_namd_frame_sequence_angle_energy",
-      "shape": [
-        "x_namd_number_of_angle_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_namd_frame_sequence_vdw_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_namd_frame_sequence_vdw_energy_frames",
-      "shape": [
-        "x_namd_number_of_vdw_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the vdw_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_vdw_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_namd_frame_sequence_vdw_energy",
-      "shape": [
-        "x_namd_number_of_vdw_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_namd_frame_sequence_electrostatic_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_namd_frame_sequence_electrostatic_energy_frames",
-      "shape": [
-        "x_namd_number_of_electrostatic_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the electrostatic_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_electrostatic_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_namd_frame_sequence_electrostatic_energy",
-      "shape": [
-        "x_namd_number_of_electrostatic_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_namd_frame_sequence_total2_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_namd_frame_sequence_total2_energy_frames",
-      "shape": [
-        "x_namd_number_of_total2_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the total2_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_total2_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_namd_frame_sequence_total2_energy",
-      "shape": [
-        "x_namd_number_of_total2_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_namd_frame_sequence_total3_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_namd_frame_sequence_total3_energy_frames",
-      "shape": [
-        "x_namd_number_of_total3_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the total3_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_total3_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_namd_frame_sequence_total3_energy",
-      "shape": [
-        "x_namd_number_of_total3_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_namd_frame_sequence_misc_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_namd_frame_sequence_misc_energy_frames",
-      "shape": [
-        "x_namd_number_of_misc_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the misc_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_misc_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_namd_frame_sequence_misc_energy",
-      "shape": [
-        "x_namd_number_of_misc_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_namd_frame_sequence_volume values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_namd_frame_sequence_volume_frames",
-      "shape": [
-        "x_namd_number_of_volumes_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the volume along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_volume_frames.",
-      "dtypeStr": "f",
-      "name": "x_namd_frame_sequence_volume",
-      "shape": [
-        "x_namd_number_of_volumes_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to section method.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_namd_mdin_method",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "section for gathering values for MD steps",
-      "kindStr": "type_section",
-      "name": "x_namd_section_single_configuration_calculation",
-      "repeats": true,
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Parameters of mdout belonging to section_single_configuration_calculation.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_namd_mdout_single_configuration_calculation",
-      "repeats": true,
-      "superNames": [
-        "x_namd_section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to section method.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_namd_mdout_method",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to settings run.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_namd_mdout_run",
-      "superNames": [
-        "settings_run"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to settings run.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_namd_mdin_run",
-      "superNames": [
-        "settings_run"
-      ]
-    }
-  ]
-}
diff --git a/gulpparser/nomad_meta_info/nomad_base.nomadmetainfo.json b/gulpparser/nomad_meta_info/nomad_base.nomadmetainfo.json
deleted file mode 100644
index 6b1b24795c77d4a1bf17b93ab71d11f91d991f97..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/nomad_base.nomadmetainfo.json
+++ /dev/null
@@ -1,267 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used internally by the nomad base infrastructure",
-  "metaInfos": [ {
-      "description": "A document containing files and directories",
-      "kindStr": "DocumentType",
-      "name": "Archive",
-      "superNames": []
-    }, {
-      "description": "A compressed document using the bzip2 format",
-      "kindStr": "DocumentType",
-      "name": "Bzip2Compressed",
-      "superNames": [
-        "Compressed"
-      ]
-    }, {
-      "description": "An output of a calculation (often partial)",
-      "kindStr": "DocumentType",
-      "name": "CalculationOutput",
-      "superNames": []
-    }, {
-      "description": "A selection of documents that is stored as list of egids",
-      "kindStr": "DocumentType",
-      "name": "CompactDocumentSelection",
-      "superNames": [
-        "DocumentSelection"
-      ]
-    }, {
-      "description": "A compressed document",
-      "kindStr": "DocumentType",
-      "name": "Compressed",
-      "superNames": []
-    }, {
-      "description": "Connection from a document to its contents",
-      "kindStr": "ConnectionType",
-      "name": "Containing",
-      "superNames": [
-        "SystemConnections"
-      ]
-    }, {
-      "description": "Connection from a document to a document partially derived from it",
-      "kindStr": "ConnectionType",
-      "name": "Derived",
-      "superNames": [
-        "SystemConnections"
-      ]
-    }, {
-      "description": "A document containing directory meta info in json format",
-      "kindStr": "DocumentType",
-      "name": "DirectoryMetaInfo",
-      "superNames": [
-        "JsonDocument"
-      ]
-    }, {
-      "description": "A selection of documents",
-      "kindStr": "DocumentType",
-      "name": "DocumentSelection",
-      "superNames": [
-        "Selection"
-      ]
-    }, {
-      "description": "A selection of documents that is explicitly stored in the db as Containing connetions",
-      "kindStr": "DocumentType",
-      "name": "ExplicitDocumentSelection",
-      "superNames": [
-        "DocumentSelection"
-      ]
-    }, {
-      "description": "A normalized information about an Fhi Aims simulation.",
-      "kindStr": "DocumentType",
-      "name": "FhiAimsNormalizedRunInfoV1_0",
-      "superNames": [
-        "NormalizedRunInfoV1_0"
-      ]
-    }, {
-      "description": "A compressed document using the gnu zip (gzip) format",
-      "kindStr": "DocumentType",
-      "name": "GzipCompressed",
-      "superNames": [
-        "Compressed"
-      ]
-    }, {
-      "description": "A document in hdf5 format",
-      "kindStr": "DocumentType",
-      "name": "Hdf5Document",
-      "superNames": []
-    }, {
-      "description": "An information document in hdf5 format, with properties, data and connections",
-      "kindStr": "DocumentType",
-      "name": "Hdf5NomadInfo",
-      "superNames": [
-        "InfoType",
-        "Hdf5Document"
-      ]
-    }, {
-      "description": "An information document in hdf5 format, with properties, data and connections using the version 1.0 format",
-      "kindStr": "DocumentType",
-      "name": "Hdf5NomadInfoV1_0",
-      "superNames": [
-        "Hdf5NomadInfo"
-      ]
-    }, {
-      "description": "A trajectory in hdf5 format",
-      "kindStr": "DocumentType",
-      "name": "Hdf5Trajectory",
-      "superNames": [
-        "Hdf5NomadInfo",
-        "Trajectory"
-      ]
-    }, {
-      "description": "A trajectory in hdf5 format",
-      "kindStr": "DocumentType",
-      "name": "Hdf5TrajectoryV1_0",
-      "superNames": [
-        "Hdf5Trajectory",
-        "Hdf5NomadInfoV1_0"
-      ]
-    }, {
-      "description": "An html document",
-      "kindStr": "DocumentType",
-      "name": "HtmlDocument",
-      "superNames": [
-        "TextDocument"
-      ]
-    }, {
-      "description": "A document containing an image",
-      "kindStr": "DocumentType",
-      "name": "Image",
-      "superNames": []
-    }, {
-      "description": "An information document with properties, data and connections",
-      "kindStr": "DocumentType",
-      "name": "InfoType",
-      "superNames": []
-    }, {
-      "description": "A document in json format",
-      "kindStr": "DocumentType",
-      "name": "JsonDocument",
-      "superNames": [
-        "TextDocument"
-      ]
-    }, {
-      "description": "An information document in json format, with properties, data and connections",
-      "kindStr": "DocumentType",
-      "name": "JsonInfo",
-      "superNames": [
-        "JsonDocument",
-        "InfoType"
-      ]
-    }, {
-      "description": "The data part of an information document in json format.\n      Together with an optional used_keys.json or all_keys.json that contains\n      all possible keys, and a meta_keys.json (also optional) a self contained\n      info can be built.",
-      "kindStr": "DocumentType",
-      "name": "JsonInfoData",
-      "superNames": [
-        "JsonDocument"
-      ]
-    }, {
-      "description": "A document containing InfoKinds in json format",
-      "kindStr": "DocumentType",
-      "name": "JsonInfoKinds",
-      "superNames": [
-        "JsonDocument"
-      ]
-    }, {
-      "description": "A trajectory in hdf5 format",
-      "kindStr": "DocumentType",
-      "name": "JsonTrajectory",
-      "superNames": [
-        "JsonInfo",
-        "Trajectory"
-      ]
-    }, {
-      "description": "A normalized information about a simulation run using the version 1.0 format",
-      "kindStr": "DocumentType",
-      "name": "NormalizedRunInfoV1_0",
-      "superNames": [
-        "Hdf5TrajectoryV1_0"
-      ]
-    }, {
-      "description": "An output of a calculation as written by the calculation program (often partial)",
-      "kindStr": "DocumentType",
-      "name": "RawCalculationOutput",
-      "superNames": [
-        "CalculationOutput"
-      ]
-    }, {
-      "description": "Connection from a document to its replacement",
-      "kindStr": "ConnectionType",
-      "name": "Replaces",
-      "superNames": [
-        "SystemConnections"
-      ]
-    }, {
-      "description": "A selection of documents or pieces of documents",
-      "kindStr": "DocumentType",
-      "name": "Selection",
-      "superNames": []
-    }, {
-      "description": "Connections used by the storage system",
-      "kindStr": "ConnectionType",
-      "name": "SystemConnections",
-      "superNames": []
-    }, {
-      "description": "A document containing files and directories stored in the tar format",
-      "kindStr": "DocumentType",
-      "name": "TarArchive",
-      "superNames": [
-        "Archive"
-      ]
-    }, {
-      "description": "A text document",
-      "kindStr": "DocumentType",
-      "name": "TextDocument",
-      "superNames": []
-    }, {
-      "description": "A document containing block of timestamps",
-      "kindStr": "DocumentType",
-      "name": "TimestampBlock",
-      "superNames": []
-    }, {
-      "description": "A trajectory, result of a simulation, can have a single or multiple configurations",
-      "kindStr": "DocumentType",
-      "name": "Trajectory",
-      "superNames": [
-        "InfoType",
-        "CalculationOutput"
-      ]
-    }, {
-      "description": "An unknown document type",
-      "kindStr": "DocumentType",
-      "name": "UnknownDocumentType",
-      "superNames": []
-    }, {
-      "description": "A list pieces of documents stored as nomad uris",
-      "kindStr": "DocumentType",
-      "name": "UriSelection",
-      "superNames": [
-        "Selection"
-      ]
-    }, {
-      "description": "A document containing a video",
-      "kindStr": "DocumentType",
-      "name": "Video",
-      "superNames": []
-    }, {
-      "description": "An xml document",
-      "kindStr": "DocumentType",
-      "name": "XmlDocument",
-      "superNames": [
-        "TextDocument"
-      ]
-    }, {
-      "description": "A compressed document using the xz format",
-      "kindStr": "DocumentType",
-      "name": "XzCompressed",
-      "superNames": [
-        "Compressed"
-      ]
-    }, {
-      "description": "A document containing files and directories stored in the zip format",
-      "kindStr": "DocumentType",
-      "name": "ZipArchive",
-      "superNames": [
-        "Archive"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/nwchem.nomadmetainfo.json b/gulpparser/nomad_meta_info/nwchem.nomadmetainfo.json
deleted file mode 100644
index 49610bb4d368735f372918112c54c2a4a5b8f492..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/nwchem.nomadmetainfo.json
+++ /dev/null
@@ -1,405 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "Meta info used by the NWChem parser, all names are expected to start with x_nwchem_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "Contains information about the starting conditions for this run",
-      "kindStr": "type_section",
-      "name": "x_nwchem_section_start_information",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Describes a part of the XC functional that is used in the calculation. Can be a local or non-local part, can be exchange or correlation, can have a weight.",
-      "kindStr": "type_section",
-      "name": "x_nwchem_section_xc_part",
-      "superNames": [
-        "settings_XC_functional"
-      ]
-    }, {
-      "description": "Shorcut for a XC functional definition.",
-      "dtypeStr": "C",
-      "name": "x_nwchem_xc_functional_shortcut",
-      "superNames": [
-        "settings_XC_functional"
-      ]
-    }, {
-      "description": "The name of the XC functional",
-      "dtypeStr": "C",
-      "name": "x_nwchem_xc_functional_name",
-      "shape": [],
-      "superNames": [
-        "x_nwchem_section_xc_part"
-      ]
-    }, {
-      "description": "The weight of the XC functional.",
-      "dtypeStr": "f",
-      "name": "x_nwchem_xc_functional_weight",
-      "shape": [],
-      "superNames": [
-        "x_nwchem_section_xc_part"
-      ]
-    }, {
-      "description": "The type of the XC functional, local or non-local",
-      "dtypeStr": "C",
-      "name": "x_nwchem_xc_functional_type",
-      "shape": [],
-      "superNames": [
-        "x_nwchem_section_xc_part"
-      ]
-    }, {
-      "description": "Contains system information for a calculation to follow. Contains all of the geometries used in different NWChem tasks contained by this calculations.",
-      "kindStr": "type_section",
-      "name": "x_nwchem_section_geometry",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "The one-electron energy in a DFT calculation.",
-      "dtypeStr": "f",
-      "name": "x_nwchem_energy_one_electron",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "The Coulomb energy energy in a DFT calculation.",
-      "dtypeStr": "f",
-      "name": "x_nwchem_energy_coulomb",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "The nuclear repulsion energy in a DFT calculation.",
-      "dtypeStr": "f",
-      "name": "x_nwchem_energy_nuclear_repulsion",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Section for a geometry optimization task.",
-      "kindStr": "type_section",
-      "name": "x_nwchem_section_geo_opt_module",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Section for a geometry optimization step.",
-      "kindStr": "type_section",
-      "name": "x_nwchem_section_geo_opt_step",
-      "superNames": [
-        "x_nwchem_section_geo_opt_module"
-      ]
-    }, {
-      "description": "The energy for a geometry optimization step.",
-      "dtypeStr": "f",
-      "name": "x_nwchem_geo_opt_step_energy",
-      "shape": [],
-      "superNames": [
-        "x_nwchem_section_geo_opt_step"
-      ]
-    }, {
-      "description": ".",
-      "dtypeStr": "C",
-      "name": "x_nwchem_input_filename",
-      "shape": [],
-      "superNames": [
-        "x_nwchem_section_start_information"
-      ]
-    }, {
-      "description": "The run start date and time.",
-      "dtypeStr": "C",
-      "name": "x_nwchem_start_datetime",
-      "shape": [],
-      "superNames": [
-        "x_nwchem_section_start_information"
-      ]
-    }, {
-      "description": "The compilation date and time.",
-      "dtypeStr": "C",
-      "name": "x_nwchem_compilation_datetime",
-      "shape": [],
-      "superNames": [
-        "x_nwchem_section_start_information"
-      ]
-    }, {
-      "description": "The host on which this calculation was made on.",
-      "dtypeStr": "C",
-      "name": "x_nwchem_run_host_name",
-      "shape": [],
-      "superNames": [
-        "x_nwchem_section_start_information"
-      ]
-    }, {
-      "description": "The source directory of the code.",
-      "dtypeStr": "C",
-      "name": "x_nwchem_source",
-      "shape": [],
-      "superNames": [
-        "x_nwchem_section_start_information"
-      ]
-    }, {
-      "description": "The main branch of the code.",
-      "dtypeStr": "C",
-      "name": "x_nwchem_branch",
-      "shape": [],
-      "superNames": [
-        "x_nwchem_section_start_information"
-      ]
-    }, {
-      "description": "The SVN revision of the code.",
-      "dtypeStr": "C",
-      "name": "x_nwchem_revision",
-      "shape": [],
-      "superNames": [
-        "x_nwchem_section_start_information"
-      ]
-    }, {
-      "description": "The ga revision.",
-      "dtypeStr": "C",
-      "name": "x_nwchem_ga_revision",
-      "shape": [],
-      "superNames": [
-        "x_nwchem_section_start_information"
-      ]
-    }, {
-      "description": "The input prefix.",
-      "dtypeStr": "C",
-      "name": "x_nwchem_input_prefix",
-      "shape": [],
-      "superNames": [
-        "x_nwchem_section_start_information"
-      ]
-    }, {
-      "description": "The database filename.",
-      "dtypeStr": "C",
-      "name": "x_nwchem_db_filename",
-      "shape": [],
-      "superNames": [
-        "x_nwchem_section_start_information"
-      ]
-    }, {
-      "description": "Status of the run.",
-      "dtypeStr": "C",
-      "name": "x_nwchem_status",
-      "shape": [],
-      "superNames": [
-        "x_nwchem_section_start_information"
-      ]
-    }, {
-      "description": "Number of processes used.",
-      "dtypeStr": "C",
-      "name": "x_nwchem_nproc",
-      "shape": [],
-      "superNames": [
-        "x_nwchem_section_start_information"
-      ]
-    }, {
-      "description": "Time left in seconds.",
-      "dtypeStr": "C",
-      "name": "x_nwchem_time_left",
-      "shape": [],
-      "superNames": [
-        "x_nwchem_section_start_information"
-      ]
-    }, {
-      "description": "Section for QMD Module.",
-      "kindStr": "type_section",
-      "name": "x_nwchem_section_qmd_module",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Number of nuclear steps.",
-      "dtypeStr": "i",
-      "name": "x_nwchem_qmd_number_of_nuclear_steps",
-      "shape": [],
-      "superNames": [
-        "settings_molecular_dynamics"
-      ]
-    }, {
-      "description": "Nuclear time step.",
-      "dtypeStr": "f",
-      "name": "x_nwchem_qmd_nuclear_time_step",
-      "shape": [],
-      "superNames": [
-        "settings_molecular_dynamics"
-      ]
-    }, {
-      "description": "Target temperature.",
-      "dtypeStr": "f",
-      "name": "x_nwchem_qmd_target_temperature",
-      "shape": [],
-      "superNames": [
-        "settings_molecular_dynamics"
-      ]
-    }, {
-      "description": "Thermostat for QMD.",
-      "dtypeStr": "C",
-      "name": "x_nwchem_qmd_thermostat",
-      "shape": [],
-      "superNames": [
-        "settings_molecular_dynamics"
-      ]
-    }, {
-      "description": "Tau for QMD thermostat.",
-      "dtypeStr": "f",
-      "name": "x_nwchem_qmd_tau",
-      "shape": [],
-      "superNames": [
-        "settings_molecular_dynamics"
-      ]
-    }, {
-      "description": "Random seed.",
-      "dtypeStr": "i",
-      "name": "x_nwchem_qmd_random_seed",
-      "shape": [],
-      "superNames": [
-        "settings_molecular_dynamics"
-      ]
-    }, {
-      "description": "Integrator for nuclei.",
-      "dtypeStr": "C",
-      "name": "x_nwchem_qmd_nuclear_integrator",
-      "shape": [],
-      "superNames": [
-        "settings_molecular_dynamics"
-      ]
-    }, {
-      "description": "Initial temperature",
-      "dtypeStr": "f",
-      "name": "x_nwchem_qmd_initial_temperature",
-      "shape": [],
-      "unit": "K",
-      "superNames": [
-        "settings_molecular_dynamics"
-      ]
-    }, {
-      "description": "DFT QMD step",
-      "kindStr": "type_section",
-      "name": "x_nwchem_section_qmd_step",
-      "superNames": [
-        "x_nwchem_section_qmd_module"
-      ]
-    }, {
-      "description": "Elapsed simulation time.",
-      "dtypeStr": "f",
-      "name": "x_nwchem_qmd_step_time",
-      "shape": [],
-      "unit": "fs",
-      "superNames": [
-        "x_nwchem_section_qmd_step"
-      ]
-    }, {
-      "description": "Kinetic energy.",
-      "dtypeStr": "f",
-      "name": "x_nwchem_qmd_step_kinetic_energy",
-      "shape": [],
-      "unit": "Ha",
-      "superNames": [
-        "x_nwchem_section_qmd_step"
-      ]
-    }, {
-      "description": "Potential energy.",
-      "dtypeStr": "f",
-      "name": "x_nwchem_qmd_step_potential_energy",
-      "shape": [],
-      "unit": "Ha",
-      "superNames": [
-        "x_nwchem_section_qmd_step"
-      ]
-    }, {
-      "description": "Total energy.",
-      "dtypeStr": "f",
-      "name": "x_nwchem_qmd_step_total_energy",
-      "shape": [],
-      "unit": "Ha",
-      "superNames": [
-        "x_nwchem_section_qmd_step"
-      ]
-    }, {
-      "description": "Target temperature.",
-      "dtypeStr": "f",
-      "name": "x_nwchem_qmd_step_target_temperature",
-      "shape": [],
-      "unit": "K",
-      "superNames": [
-        "x_nwchem_section_qmd_step"
-      ]
-    }, {
-      "description": "Temperature.",
-      "dtypeStr": "f",
-      "name": "x_nwchem_qmd_step_temperature",
-      "shape": [],
-      "unit": "K",
-      "superNames": [
-        "x_nwchem_section_qmd_step"
-      ]
-    }, {
-      "description": "Electric dipole moment.",
-      "dtypeStr": "f",
-      "name": "x_nwchem_qmd_step_dipole",
-      "shape": [3],
-      "unit": "bohr*e",
-      "superNames": [
-        "x_nwchem_section_qmd_step"
-      ]
-    }, {
-      "description": "Electron spin restriction.",
-      "dtypeStr": "C",
-      "name": "x_nwchem_electron_spin_restriction",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "The simulation cell in reciprocal space.",
-      "dtypeStr": "f",
-      "name": "x_nwchem_reciprocal_simulation_cell",
-      "shape": [3,3],
-      "unit": "m^-1",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "The lengths of the basis vectors.",
-      "dtypeStr": "f",
-      "name": "x_nwchem_lattice_basis_vector_lengths",
-      "shape": [3],
-      "unit": "m",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "The angles between the basis vectors.",
-      "dtypeStr": "f",
-      "name": "x_nwchem_lattice_basis_vector_angles",
-      "shape": [3],
-      "unit": "rad",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "The lattice omega value.",
-      "dtypeStr": "f",
-      "name": "x_nwchem_lattice_omega",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "The name of the program that was run.",
-      "dtypeStr": "C",
-      "name": "x_nwchem_program_name",
-      "shape": [],
-      "superNames": [
-        "x_nwchem_section_start_information"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/octopus.autogenerated.nomadmetainfo.json b/gulpparser/nomad_meta_info/octopus.autogenerated.nomadmetainfo.json
deleted file mode 100644
index 340fa3cde721fb3cefbfe5ec8ef911c8bedcd131..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/octopus.autogenerated.nomadmetainfo.json
+++ /dev/null
@@ -1,10606 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "autogenerated nomad meta info for octopus parser",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "Octopus input parameter \"ABCapHeight\" of type \"float\" in section \"Time-Dependent::Absorbing Boundaries\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_ABCapHeight",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ABShape\" of type \"block\" in section \"Time-Dependent::Absorbing Boundaries\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ABShape",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"AbsorbingBoundaries\" of type \"flag\" in section \"Time-Dependent::Absorbing Boundaries\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_AbsorbingBoundaries",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ABWidth\" of type \"float\" in section \"Time-Dependent::Absorbing Boundaries\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_ABWidth",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"AlphaFMM\" of type \"float\" in section \"Hamiltonian::Poisson\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_AlphaFMM",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"AnimationMultiFiles\" of type \"logical\" in section \"Utilities::oct-xyz-anim\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_AnimationMultiFiles",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"AnimationSampling\" of type \"integer\" in section \"Utilities::oct-xyz-anim\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_AnimationSampling",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ArpackInitialTolerance\" of type \"float\" in section \"SCF::Eigensolver::ARPACK\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_ArpackInitialTolerance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"AtomsMagnetDirection\" of type \"block\" in section \"SCF::LCAO\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_AtomsMagnetDirection",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"AxisType\" of type \"integer\" in section \"Utilities::oct-center-geom\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_AxisType",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"BerkeleyGW_CalcDipoleMtxels\" of type \"logical\" in section \"Output::BerkeleyGW\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_BerkeleyGW_CalcDipoleMtxels",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"BerkeleyGW_CalcExchange\" of type \"logical\" in section \"Output::BerkeleyGW\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_BerkeleyGW_CalcExchange",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"BerkeleyGW_NumberBands\" of type \"integer\" in section \"Output::BerkeleyGW\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_BerkeleyGW_NumberBands",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"BerkeleyGW_VmtxelNumCondBands\" of type \"integer\" in section \"Output::BerkeleyGW\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_BerkeleyGW_VmtxelNumCondBands",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"BerkeleyGW_VmtxelNumValBands\" of type \"integer\" in section \"Output::BerkeleyGW\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_BerkeleyGW_VmtxelNumValBands",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"BerkeleyGW_VmtxelPolarization\" of type \"block\" in section \"Output::BerkeleyGW\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_BerkeleyGW_VmtxelPolarization",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"BerkeleyGW_Vxc_diag_nmax\" of type \"integer\" in section \"Output::BerkeleyGW\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_BerkeleyGW_Vxc_diag_nmax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"BerkeleyGW_Vxc_diag_nmin\" of type \"integer\" in section \"Output::BerkeleyGW\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_BerkeleyGW_Vxc_diag_nmin",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"BerkeleyGW_Vxc_offdiag_nmax\" of type \"integer\" in section \"Output::BerkeleyGW\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_BerkeleyGW_Vxc_offdiag_nmax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"BerkeleyGW_Vxc_offdiag_nmin\" of type \"integer\" in section \"Output::BerkeleyGW\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_BerkeleyGW_Vxc_offdiag_nmin",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"BerkeleyGW_WFN_filename\" of type \"string\" in section \"Output::BerkeleyGW\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_BerkeleyGW_WFN_filename",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"BornChargeSumRuleCorrection\" of type \"logical\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_BornChargeSumRuleCorrection",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"BoxShapeImage\" of type \"string\" in section \"Mesh::Simulation Box\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_BoxShapeImage",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"BoxShapeUsDef\" of type \"string\" in section \"Mesh::Simulation Box\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_BoxShapeUsDef",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"BoxShape\" of type \"integer\" in section \"Mesh::Simulation Box\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_BoxShape",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CalcEigenvalues\" of type \"logical\" in section \"SCF\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_CalcEigenvalues",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CalcInfrared\" of type \"logical\" in section \"Linear Response::Vibrational Modes\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_CalcInfrared",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CalcNormalModeWfs\" of type \"logical\" in section \"Linear Response::Vibrational Modes\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_CalcNormalModeWfs",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CalculateSelfInducedMagneticField\" of type \"logical\" in section \"Hamiltonian\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_CalculateSelfInducedMagneticField",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CalculationMode\" of type \"integer\" in section \"Calculation Modes\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_CalculationMode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CasidaCalcForcesKernel\" of type \"logical\" in section \"Linear Response::Casida\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_CasidaCalcForcesKernel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CasidaCalcForcesSCF\" of type \"logical\" in section \"Linear Response::Casida\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_CasidaCalcForcesSCF",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CasidaCalcForces\" of type \"logical\" in section \"Linear Response::Casida\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_CasidaCalcForces",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CasidaCalcTriplet\" of type \"logical\" in section \"Linear Response::Casida\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_CasidaCalcTriplet",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CasidaHermitianConjugate\" of type \"logical\" in section \"Linear Response::Casida\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_CasidaHermitianConjugate",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CasidaKohnShamStates\" of type \"string\" in section \"Linear Response::Casida\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_CasidaKohnShamStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CasidaKSEnergyWindow\" of type \"float\" in section \"Linear Response::Casida\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_CasidaKSEnergyWindow",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CasidaMomentumTransfer\" of type \"block\" in section \"Linear Response::Casida\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_CasidaMomentumTransfer",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CasidaQuadratureOrder\" of type \"integer\" in section \"Linear Response::Casida\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_CasidaQuadratureOrder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CasidaSpectrumBroadening\" of type \"float\" in section \"Utilities::oct-casida_spectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_CasidaSpectrumBroadening",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CasidaSpectrumEnergyStep\" of type \"float\" in section \"Utilities::oct-casida_spectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_CasidaSpectrumEnergyStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CasidaSpectrumMaxEnergy\" of type \"float\" in section \"Utilities::oct-casida_spectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_CasidaSpectrumMaxEnergy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CasidaSpectrumMinEnergy\" of type \"float\" in section \"Utilities::oct-casida_spectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_CasidaSpectrumMinEnergy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CasidaSpectrumRotationMatrix\" of type \"block\" in section \"Utilities::oct-casida_spectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_CasidaSpectrumRotationMatrix",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CasidaTheoryLevel\" of type \"flag\" in section \"Linear Response::Casida\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_CasidaTheoryLevel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CasidaTransitionDensities\" of type \"string\" in section \"Linear Response::Casida\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_CasidaTransitionDensities",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ClassicalPotential\" of type \"integer\" in section \"Hamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ClassicalPotential",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ComplexScalingAlphaLeft\" of type \"float\" in section \"Hamiltonian::ComplexScaling\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_ComplexScalingAlphaLeft",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ComplexScalingAlpha\" of type \"float\" in section \"Hamiltonian::ComplexScaling\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_ComplexScalingAlpha",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ComplexScalingLocalizationRadius\" of type \"float\" in section \"Hamiltonian::ComplexScaling\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_ComplexScalingLocalizationRadius",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ComplexScalingLocalizationThreshold\" of type \"float\" in section \"Hamiltonian::ComplexScaling\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_ComplexScalingLocalizationThreshold",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ComplexScalingLocalizedStates\" of type \"integer\" in section \"Hamiltonian::ComplexScaling\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ComplexScalingLocalizedStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ComplexScalingPenalizationFactor\" of type \"float\" in section \"Hamiltonian::ComplexScaling\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_ComplexScalingPenalizationFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ComplexScalingRotateSpectrum\" of type \"float\" in section \"Hamiltonian::ComplexScaling\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_ComplexScalingRotateSpectrum",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ComplexScalingTheta\" of type \"float\" in section \"Hamiltonian::ComplexScaling\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_ComplexScalingTheta",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ComplexScaling\" of type \"flag\" in section \"Hamiltonian::ComplexScaling\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ComplexScaling",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConductivityFromForces\" of type \"logical\" in section \"Utilities::oct-conductivity_spectrum\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_ConductivityFromForces",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConductivitySpectrumTimeStepFactor\" of type \"integer\" in section \"Utilities::oct-conductivity_spectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ConductivitySpectrumTimeStepFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvAbsDens\" of type \"float\" in section \"SCF::Convergence\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_ConvAbsDens",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvAbsEv\" of type \"float\" in section \"SCF::Convergence\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_ConvAbsEv",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvEigenError\" of type \"logical\" in section \"SCF::Convergence\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_ConvEigenError",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvEnergy\" of type \"float\" in section \"SCF::Convergence\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_ConvEnergy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvertEnd\" of type \"integer\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ConvertEnd",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvertEnergyMax\" of type \"float\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_ConvertEnergyMax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvertEnergyMin\" of type \"float\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_ConvertEnergyMin",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvertEnergyStep\" of type \"float\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_ConvertEnergyStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvertFilename\" of type \"string\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ConvertFilename",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvertFolder\" of type \"string\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ConvertFolder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvertFTMethod\" of type \"integer\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ConvertFTMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvertHow\" of type \"integer\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ConvertHow",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvertIterateFolder\" of type \"logical\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_ConvertIterateFolder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvertOutputFilename\" of type \"string\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ConvertOutputFilename",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvertOutputFolder\" of type \"string\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ConvertOutputFolder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvertReadSize\" of type \"integer\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ConvertReadSize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvertScalarOperation\" of type \"block\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ConvertScalarOperation",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvertStart\" of type \"integer\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ConvertStart",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvertStep\" of type \"integer\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ConvertStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvertSubtractFilename\" of type \"string\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ConvertSubtractFilename",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvertSubtractFolder\" of type \"string\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ConvertSubtractFolder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvertSubtract\" of type \"logical\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_ConvertSubtract",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvForce\" of type \"float\" in section \"SCF::Convergence\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_ConvForce",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvRelDens\" of type \"float\" in section \"SCF::Convergence\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_ConvRelDens",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ConvRelEv\" of type \"float\" in section \"SCF::Convergence\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_ConvRelEv",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Coordinates\" of type \"block\" in section \"System::Coordinates\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_Coordinates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CurrentDensity\" of type \"integer\" in section \"Hamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_CurrentDensity",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CurrentThroughPlane\" of type \"block\" in section \"Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_CurrentThroughPlane",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CurvGygiAlpha\" of type \"float\" in section \"Mesh::Curvilinear::Gygi\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_CurvGygiAlpha",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CurvGygiA\" of type \"float\" in section \"Mesh::Curvilinear::Gygi\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_CurvGygiA",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CurvGygiBeta\" of type \"float\" in section \"Mesh::Curvilinear::Gygi\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_CurvGygiBeta",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CurvMethod\" of type \"integer\" in section \"Mesh::Curvilinear\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_CurvMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CurvModineJBar\" of type \"float\" in section \"Mesh::Curvilinear::Modine\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_CurvModineJBar",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CurvModineJlocal\" of type \"float\" in section \"Mesh::Curvilinear::Modine\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_CurvModineJlocal",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CurvModineJrange\" of type \"float\" in section \"Mesh::Curvilinear::Modine\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_CurvModineJrange",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"CurvModineXBar\" of type \"float\" in section \"Mesh::Curvilinear::Modine\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_CurvModineXBar",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Debug\" of type \"flag\" in section \"Execution::Debug\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_Debug",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"DegeneracyThreshold\" of type \"float\" in section \"States\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_DegeneracyThreshold",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"DeltaEFMM\" of type \"float\" in section \"Hamiltonian::Poisson\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_DeltaEFMM",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"DensitytoCalc\" of type \"block\" in section \"States::ModelMB\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_DensitytoCalc",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"DerivativesOrder\" of type \"integer\" in section \"Mesh::Derivatives\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_DerivativesOrder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"DerivativesStencil\" of type \"integer\" in section \"Mesh::Derivatives\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_DerivativesStencil",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"DescribeParticlesModelmb\" of type \"block\" in section \"States::ModelMB\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_DescribeParticlesModelmb",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Dimensions\" of type \"integer\" in section \"System\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_Dimensions",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"DisableOpenCL\" of type \"logical\" in section \"Execution::OpenCL\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_DisableOpenCL",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Displacement\" of type \"float\" in section \"Linear Response::Vibrational Modes\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_Displacement",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"DOSEnergyMax\" of type \"float\" in section \"Output\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_DOSEnergyMax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"DOSEnergyMin\" of type \"float\" in section \"Output\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_DOSEnergyMin",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"DOSEnergyPoints\" of type \"integer\" in section \"Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_DOSEnergyPoints",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"DOSGamma\" of type \"float\" in section \"Output\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_DOSGamma",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"DoubleFFTParameter\" of type \"float\" in section \"Mesh::FFTs\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_DoubleFFTParameter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"DoubleGridOrder\" of type \"integer\" in section \"Mesh\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_DoubleGridOrder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"DoubleGrid\" of type \"logical\" in section \"Mesh\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_DoubleGrid",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EigensolverArnoldiVectors\" of type \"integer\" in section \"SCF::Eigensolver::ARPACK\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_EigensolverArnoldiVectors",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EigensolverArpackInitialResid\" of type \"integer\" in section \"SCF::Eigensolver::ARPACK\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_EigensolverArpackInitialResid",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EigensolverArpackSort\" of type \"string\" in section \"SCF::Eigensolver::ARPACK\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_EigensolverArpackSort",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EigensolverImaginaryTime\" of type \"float\" in section \"SCF::Eigensolver\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_EigensolverImaginaryTime",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EigensolverMaxIter\" of type \"integer\" in section \"SCF::Eigensolver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_EigensolverMaxIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EigensolverMinimizationIter\" of type \"integer\" in section \"SCF::Eigensolver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_EigensolverMinimizationIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EigensolverParpack\" of type \"logical\" in section \"SCF::Eigensolver::ARPACK\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_EigensolverParpack",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EigensolverSaveMemory\" of type \"logical\" in section \"SCF::Eigensolver\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_EigensolverSaveMemory",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EigensolverTolerance\" of type \"float\" in section \"SCF::Eigensolver\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_EigensolverTolerance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Eigensolver\" of type \"integer\" in section \"SCF::Eigensolver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_Eigensolver",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ELFWithCurrentTerm\" of type \"logical\" in section \"Output\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_ELFWithCurrentTerm",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EMCalcBornCharges\" of type \"logical\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_EMCalcBornCharges",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EMCalcDiagonalField\" of type \"logical\" in section \"Linear Response::Static Polarization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_EMCalcDiagonalField",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EMCalcMagnetooptics\" of type \"logical\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_EMCalcMagnetooptics",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EMCalcRotatoryResponse\" of type \"logical\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_EMCalcRotatoryResponse",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EMEta\" of type \"float\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_EMEta",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EMForceNoKdotP\" of type \"logical\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_EMForceNoKdotP",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EMFreqsSort\" of type \"logical\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_EMFreqsSort",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EMFreqs\" of type \"block\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_EMFreqs",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EMHyperpol\" of type \"block\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_EMHyperpol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EMMagnetoopticsNoHVar\" of type \"logical\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_EMMagnetoopticsNoHVar",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EMOccupiedResponse\" of type \"logical\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_EMOccupiedResponse",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EMPerturbationType\" of type \"integer\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_EMPerturbationType",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EMStartDensityIsZeroField\" of type \"logical\" in section \"Linear Response::Static Polarization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_EMStartDensityIsZeroField",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EMStaticElectricField\" of type \"float\" in section \"Linear Response::Static Polarization\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_EMStaticElectricField",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EMVerbose\" of type \"logical\" in section \"Linear Response::Static Polarization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_EMVerbose",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EMWavefunctionsFromScratch\" of type \"logical\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_EMWavefunctionsFromScratch",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EMWriteRestartDensities\" of type \"logical\" in section \"Linear Response::Static Polarization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_EMWriteRestartDensities",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"EwaldAlpha\" of type \"float\" in section \"Hamiltonian\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_EwaldAlpha",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ExcessCharge\" of type \"float\" in section \"States\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_ExcessCharge",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ExperimentalFeatures\" of type \"logical\" in section \"Execution::Debug\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_ExperimentalFeatures",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ExtraStates\" of type \"integer\" in section \"States\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ExtraStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"FeastContour\" of type \"block\" in section \"SCF::Eigensolver::FEAST\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_FeastContour",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"FeastMaxIter\" of type \"integer\" in section \"SCF::Eigensolver::FEAST\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_FeastMaxIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"FFTLibrary\" of type \"integer\" in section \"Mesh::FFTs\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_FFTLibrary",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"FFTOptimize\" of type \"logical\" in section \"Mesh::FFTs\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_FFTOptimize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"FFTPreparePlan\" of type \"integer\" in section \"Mesh::FFTs\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_FFTPreparePlan",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"FilterPotentials\" of type \"integer\" in section \"Hamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_FilterPotentials",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"FlushMessages\" of type \"logical\" in section \"Execution::IO\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_FlushMessages",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ForceComplex\" of type \"logical\" in section \"Execution::Debug\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_ForceComplex",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ForceTotalEnforce\" of type \"logical\" in section \"Hamiltonian\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_ForceTotalEnforce",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"FromScratch\" of type \"logical\" in section \"Execution\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_FromScratch",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"FrozenDir\" of type \"string\" in section \"Output::Subsystems\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_FrozenDir",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"FrozenStates\" of type \"integer\" in section \"Output::Subsystems\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_FrozenStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"GaugeFieldDynamics\" of type \"integer\" in section \"Hamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_GaugeFieldDynamics",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"GaugeVectorField\" of type \"block\" in section \"Hamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_GaugeVectorField",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"GOCenter\" of type \"logical\" in section \"Calculation Modes::Geometry Optimization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_GOCenter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"GOFireMass\" of type \"float\" in section \"Calculation Modes::Geometry Optimization\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_GOFireMass",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"GOLineTol\" of type \"float\" in section \"Calculation Modes::Geometry Optimization\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_GOLineTol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"GOMaxIter\" of type \"integer\" in section \"Calculation Modes::Geometry Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_GOMaxIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"GOMethod\" of type \"integer\" in section \"Calculation Modes::Geometry Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_GOMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"GOMinimumMove\" of type \"float\" in section \"Calculation Modes::Geometry Optimization\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_GOMinimumMove",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"GOObjective\" of type \"integer\" in section \"Calculation Modes::Geometry Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_GOObjective",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"GOStep\" of type \"float\" in section \"Calculation Modes::Geometry Optimization\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_GOStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"GOTolerance\" of type \"float\" in section \"Calculation Modes::Geometry Optimization\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_GOTolerance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"GuessMagnetDensity\" of type \"integer\" in section \"SCF::LCAO\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_GuessMagnetDensity",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"GyromagneticRatio\" of type \"float\" in section \"Hamiltonian\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_GyromagneticRatio",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"HamiltonianVariation\" of type \"integer\" in section \"Linear Response::Sternheimer\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_HamiltonianVariation",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"IgnoreExternalIons\" of type \"logical\" in section \"Hamiltonian\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_IgnoreExternalIons",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"InitialSpins\" of type \"block\" in section \"States\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_InitialSpins",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Interaction1DScreening\" of type \"float\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_Interaction1DScreening",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Interaction1D\" of type \"integer\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_Interaction1D",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"InvertKSConvAbsDens\" of type \"float\" in section \"Calculation Modes::Invert KS\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_InvertKSConvAbsDens",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"InvertKSMaxIter\" of type \"integer\" in section \"Calculation Modes::Invert KS\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_InvertKSMaxIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"InvertKSmethod\" of type \"integer\" in section \"Calculation Modes::Invert KS\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_InvertKSmethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"InvertKSTargetDensity\" of type \"string\" in section \"Calculation Modes::Invert KS\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_InvertKSTargetDensity",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"InvertKSVerbosity\" of type \"integer\" in section \"Calculation Modes::Invert KS\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_InvertKSVerbosity",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"IonicInteraction\" of type \"block\" in section \"System::Species\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_IonicInteraction",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"IonsConstantVelocity\" of type \"logical\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_IonsConstantVelocity",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"IonsTimeDependentDisplacements\" of type \"block\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_IonsTimeDependentDisplacements",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"KdotPCalcSecondOrder\" of type \"logical\" in section \"Linear Response::KdotP\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_KdotPCalcSecondOrder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"KdotPCalculateEffectiveMasses\" of type \"logical\" in section \"Linear Response::KdotP\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_KdotPCalculateEffectiveMasses",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"KdotPEta\" of type \"float\" in section \"Linear Response::KdotP\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_KdotPEta",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"KdotPOccupiedSolutionMethod\" of type \"integer\" in section \"Linear Response::KdotP\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_KdotPOccupiedSolutionMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"KdotPUseNonLocalPseudopotential\" of type \"logical\" in section \"Linear Response::KdotP\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_KdotPUseNonLocalPseudopotential",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"KdotPVelMethod\" of type \"integer\" in section \"Linear Response::KdotP\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_KdotPVelMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"KPointsGrid\" of type \"block\" in section \"Mesh::KPoints\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_KPointsGrid",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"KPointsReduced\" of type \"block\" in section \"Mesh::KPoints\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_KPointsReduced",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"KPointsUseSymmetries\" of type \"logical\" in section \"Mesh::KPoints\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_KPointsUseSymmetries",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"KPointsUseTimeReversal\" of type \"logical\" in section \"Mesh::KPoints\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_KPointsUseTimeReversal",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"KPoints\" of type \"block\" in section \"Mesh::KPoints\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_KPoints",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"KSInversionAsymptotics\" of type \"integer\" in section \"Calculation Modes::Invert KS\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_KSInversionAsymptotics",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"KSInversionLevel\" of type \"integer\" in section \"Calculation Modes::Invert KS\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_KSInversionLevel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LatticeParameters\" of type \"block\" in section \"Mesh::Simulation Box\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_LatticeParameters",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LatticeVectors\" of type \"block\" in section \"Mesh::Simulation Box\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_LatticeVectors",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LB94_modified\" of type \"logical\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_LB94_modified",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LB94_threshold\" of type \"float\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_LB94_threshold",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LCAOAlternative\" of type \"logical\" in section \"SCF::LCAO\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_LCAOAlternative",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LCAOComplexYlms\" of type \"logical\" in section \"SCF::LCAO\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_LCAOComplexYlms",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LCAODiagTol\" of type \"float\" in section \"SCF::LCAO\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_LCAODiagTol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LCAODimension\" of type \"integer\" in section \"SCF::LCAO\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_LCAODimension",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LCAOExtraOrbitals\" of type \"logical\" in section \"SCF::LCAO\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_LCAOExtraOrbitals",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LCAOKeepOrbitals\" of type \"logical\" in section \"SCF::LCAO\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_LCAOKeepOrbitals",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LCAOMaximumOrbitalRadius\" of type \"float\" in section \"SCF::LCAO\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_LCAOMaximumOrbitalRadius",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LCAOScaleFactor\" of type \"float\" in section \"SCF::LCAO\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_LCAOScaleFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LCAOStart\" of type \"integer\" in section \"SCF::LCAO\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_LCAOStart",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LDBaderThreshold\" of type \"float\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_LDBaderThreshold",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LDEnd\" of type \"integer\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_LDEnd",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LDExtraWrite\" of type \"logical\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_LDExtraWrite",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LDFilename\" of type \"string\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_LDFilename",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LDFolder\" of type \"string\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_LDFolder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LDIonicDipole\" of type \"logical\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_LDIonicDipole",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LDIterateFolder\" of type \"logical\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_LDIterateFolder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LDMultipoleLmax\" of type \"integer\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_LDMultipoleLmax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LDOutputFormat\" of type \"flag\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_LDOutputFormat",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LDOutput\" of type \"flag\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_LDOutput",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LDOverWrite\" of type \"logical\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_LDOverWrite",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LDRadiiFile\" of type \"string\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_LDRadiiFile",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LDRestartFolder\" of type \"string\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_LDRestartFolder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LDRestart\" of type \"logical\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_LDRestart",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LDStart\" of type \"integer\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_LDStart",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LDStep\" of type \"integer\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_LDStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LDUpdate\" of type \"logical\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_LDUpdate",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LDUseAtomicRadii\" of type \"logical\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_LDUseAtomicRadii",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"libvdwxcDebug\" of type \"logical\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_libvdwxcDebug",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"libvdwxcMode\" of type \"integer\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_libvdwxcMode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"libvdwxcVDWFactor\" of type \"float\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_libvdwxcVDWFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LinearSolverMaxIter\" of type \"integer\" in section \"Linear Response::Solver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_LinearSolverMaxIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LinearSolver\" of type \"integer\" in section \"Linear Response::Solver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_LinearSolver",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LocalDomains\" of type \"block\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_LocalDomains",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LocalMagneticMomentsSphereRadius\" of type \"float\" in section \"Output\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_LocalMagneticMomentsSphereRadius",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LRConvAbsDens\" of type \"float\" in section \"Linear Response::SCF in LR calculations\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_LRConvAbsDens",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LRConvRelDens\" of type \"float\" in section \"Linear Response::SCF in LR calculations\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_LRConvRelDens",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LRMaximumIter\" of type \"integer\" in section \"Linear Response::SCF in LR calculations\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_LRMaximumIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LRTolAdaptiveFactor\" of type \"float\" in section \"Linear Response::SCF in LR calculations\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_LRTolAdaptiveFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LRTolFinalTol\" of type \"float\" in section \"Linear Response::Solver\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_LRTolFinalTol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LRTolInitTol\" of type \"float\" in section \"Linear Response::Solver\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_LRTolInitTol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LRTolIterWindow\" of type \"float\" in section \"Linear Response::SCF in LR calculations\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_LRTolIterWindow",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"LRTolScheme\" of type \"integer\" in section \"Linear Response::SCF in LR calculations\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_LRTolScheme",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Lsize\" of type \"block\" in section \"Mesh::Simulation Box\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_Lsize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MagneticGaugeCorrection\" of type \"integer\" in section \"Linear Response\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_MagneticGaugeCorrection",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MainAxis\" of type \"block\" in section \"Utilities::oct-center-geom\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_MainAxis",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MassScaling\" of type \"block\" in section \"Hamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_MassScaling",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MaximumIterBerry\" of type \"integer\" in section \"SCF::Convergence\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_MaximumIterBerry",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MaximumIter\" of type \"integer\" in section \"SCF::Convergence\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_MaximumIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MemoryLimit\" of type \"integer\" in section \"Execution::Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_MemoryLimit",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MeshBlockSize\" of type \"block\" in section \"Execution::Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_MeshBlockSize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MeshOrder\" of type \"integer\" in section \"Execution::Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_MeshOrder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MeshPartitionDir\" of type \"string\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_MeshPartitionDir",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MeshPartitionPackage\" of type \"integer\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_MeshPartitionPackage",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MeshPartitionRead\" of type \"logical\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_MeshPartitionRead",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MeshPartitionStencil\" of type \"integer\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_MeshPartitionStencil",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MeshPartitionVirtualSize\" of type \"integer\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_MeshPartitionVirtualSize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MeshPartitionWrite\" of type \"logical\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_MeshPartitionWrite",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MeshPartition\" of type \"integer\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_MeshPartition",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MeshUseTopology\" of type \"logical\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_MeshUseTopology",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MixField\" of type \"integer\" in section \"SCF::Mixing\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_MixField",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MixingPreconditioner\" of type \"logical\" in section \"SCF::Mixing\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_MixingPreconditioner",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MixingScheme\" of type \"integer\" in section \"SCF::Mixing\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_MixingScheme",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Mixing\" of type \"float\" in section \"SCF::Mixing\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_Mixing",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MixInterval\" of type \"integer\" in section \"SCF::Mixing\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_MixInterval",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MixNumberSteps\" of type \"integer\" in section \"SCF::Mixing\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_MixNumberSteps",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MomentumTransfer\" of type \"block\" in section \"Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_MomentumTransfer",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MoveIons\" of type \"logical\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_MoveIons",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MPIDebugHook\" of type \"logical\" in section \"Execution::Debug\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_MPIDebugHook",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MultigridLevels\" of type \"integer\" in section \"Mesh\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_MultigridLevels",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MultiResolutionArea\" of type \"block\" in section \"Mesh\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_MultiResolutionArea",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"MultiResolutionInterpolationOrder\" of type \"integer\" in section \"Mesh\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_MultiResolutionInterpolationOrder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"NDimModelmb\" of type \"integer\" in section \"States::ModelMB\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_NDimModelmb",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"NFFTCutoff\" of type \"integer\" in section \"Mesh::FFTs\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_NFFTCutoff",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"NFFTGuruInterface\" of type \"logical\" in section \"Mesh::FFTs\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_NFFTGuruInterface",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"NFFTOversampling\" of type \"float\" in section \"Mesh::FFTs\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_NFFTOversampling",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"NFFTPrecompute\" of type \"integer\" in section \"Mesh::FFTs\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_NFFTPrecompute",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"NLOperatorCompactBoundaries\" of type \"logical\" in section \"Execution::Optimization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_NLOperatorCompactBoundaries",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"NParticleModelmb\" of type \"integer\" in section \"States::ModelMB\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_NParticleModelmb",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"NTypeParticleModelmb\" of type \"integer\" in section \"States::ModelMB\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_NTypeParticleModelmb",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Occupations\" of type \"block\" in section \"States\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_Occupations",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTCheckGradient\" of type \"float\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_OCTCheckGradient",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTClassicalTarget\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTClassicalTarget",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTControlFunctionOmegaMax\" of type \"float\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_OCTControlFunctionOmegaMax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTControlFunctionRepresentation\" of type \"integer\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTControlFunctionRepresentation",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTControlFunctionType\" of type \"integer\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTControlFunctionType",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTCurrentFunctional\" of type \"integer\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTCurrentFunctional",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTCurrentWeight\" of type \"float\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_OCTCurrentWeight",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTDelta\" of type \"float\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_OCTDelta",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTDirectStep\" of type \"float\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_OCTDirectStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTDoubleCheck\" of type \"logical\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_OCTDoubleCheck",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTDumpIntermediate\" of type \"logical\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_OCTDumpIntermediate",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTEps\" of type \"float\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_OCTEps",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTEta\" of type \"float\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_OCTEta",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTExcludedStates\" of type \"string\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTExcludedStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTFilter\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTFilter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTFixFluenceTo\" of type \"float\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_OCTFixFluenceTo",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTFixInitialFluence\" of type \"logical\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_OCTFixInitialFluence",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTHarmonicWeight\" of type \"string\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTHarmonicWeight",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTInitialState\" of type \"integer\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTInitialState",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTInitialTransformStates\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTInitialTransformStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTInitialUserdefined\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTInitialUserdefined",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTLaserEnvelope\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTLaserEnvelope",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTLocalTarget\" of type \"string\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTLocalTarget",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTMaxIter\" of type \"integer\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTMaxIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTMomentumDerivatives\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTMomentumDerivatives",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTNumberCheckPoints\" of type \"integer\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTNumberCheckPoints",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTOptimizeHarmonicSpectrum\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTOptimizeHarmonicSpectrum",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTPenalty\" of type \"float\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_OCTPenalty",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTPositionDerivatives\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTPositionDerivatives",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTRandomInitialGuess\" of type \"logical\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_OCTRandomInitialGuess",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTScheme\" of type \"integer\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTScheme",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTSpatialCurrWeight\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTSpatialCurrWeight",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTStartIterCurrTg\" of type \"integer\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTStartIterCurrTg",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTTargetDensityFromState\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTTargetDensityFromState",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTTargetDensity\" of type \"string\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTTargetDensity",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTTargetOperator\" of type \"integer\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTTargetOperator",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTTargetSpin\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTTargetSpin",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTTargetTransformStates\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTTargetTransformStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTTargetUserdefined\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTTargetUserdefined",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTTdTarget\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTTdTarget",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTVelocityDerivatives\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTVelocityDerivatives",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OCTVelocityTarget\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OCTVelocityTarget",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OEPLevel\" of type \"integer\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OEPLevel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OEPMixing\" of type \"float\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_OEPMixing",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OnlyUserDefinedInitialStates\" of type \"logical\" in section \"States\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_OnlyUserDefinedInitialStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OpenCLBenchmark\" of type \"logical\" in section \"Execution::OpenCL\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_OpenCLBenchmark",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OpenCLDevice\" of type \"integer\" in section \"Execution::OpenCL\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OpenCLDevice",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OpenCLPlatform\" of type \"integer\" in section \"Execution::OpenCL\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OpenCLPlatform",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OpenSCADIsovalue\" of type \"float\" in section \"Output\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_OpenSCADIsovalue",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OperateComplexSingle\" of type \"integer\" in section \"Execution::Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OperateComplexSingle",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OperateComplex\" of type \"integer\" in section \"Execution::Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OperateComplex",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OperateDouble\" of type \"integer\" in section \"Execution::Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OperateDouble",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OperateOpenCL\" of type \"integer\" in section \"Execution::Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OperateOpenCL",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OperateSingle\" of type \"integer\" in section \"Execution::Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OperateSingle",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OutputBandsGnuplotMode\" of type \"logical\" in section \"Output\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_OutputBandsGnuplotMode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OutputBandsGraceMode\" of type \"logical\" in section \"Output\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_OutputBandsGraceMode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OutputDuringSCF\" of type \"logical\" in section \"Output\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_OutputDuringSCF",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OutputFormat\" of type \"flag\" in section \"Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OutputFormat",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OutputInterval\" of type \"integer\" in section \"Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OutputInterval",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OutputIterDir\" of type \"string\" in section \"Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OutputIterDir",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OutputMatrixElements\" of type \"flag\" in section \"Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OutputMatrixElements",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OutputMEMultipoles\" of type \"integer\" in section \"Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OutputMEMultipoles",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"OutputWfsNumber\" of type \"string\" in section \"Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_OutputWfsNumber",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Output\" of type \"flag\" in section \"Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_Output",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ParallelizationNumberSlaves\" of type \"integer\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ParallelizationNumberSlaves",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ParallelizationOfDerivatives\" of type \"integer\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ParallelizationOfDerivatives",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ParallelizationPoissonAllNodes\" of type \"logical\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_ParallelizationPoissonAllNodes",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ParDomains\" of type \"integer\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ParDomains",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ParKPoints\" of type \"integer\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ParKPoints",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ParOther\" of type \"integer\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ParOther",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ParStates\" of type \"integer\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ParStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ParticleMass\" of type \"float\" in section \"Hamiltonian\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_ParticleMass",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PartitionPrint\" of type \"logical\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_PartitionPrint",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PCMCalcMethod\" of type \"integer\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PCMCalcMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PCMCalculation\" of type \"logical\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_PCMCalculation",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PCMCavity\" of type \"string\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PCMCavity",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PCMChargeSmearNN\" of type \"integer\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PCMChargeSmearNN",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PCMDynamicEpsilon\" of type \"float\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PCMDynamicEpsilon",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PCMGamessBenchmark\" of type \"logical\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_PCMGamessBenchmark",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PCMQtotTol\" of type \"float\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PCMQtotTol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PCMRadiusScaling\" of type \"float\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PCMRadiusScaling",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PCMRenormCharges\" of type \"logical\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_PCMRenormCharges",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PCMSmearingFactor\" of type \"float\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PCMSmearingFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PCMSpheresOnH\" of type \"logical\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_PCMSpheresOnH",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PCMStaticEpsilon\" of type \"float\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PCMStaticEpsilon",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PCMTessSubdivider\" of type \"integer\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PCMTessSubdivider",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PCMUpdateIter\" of type \"integer\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PCMUpdateIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PCMVdWRadii\" of type \"integer\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PCMVdWRadii",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PDBClassical\" of type \"string\" in section \"System::Coordinates\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PDBClassical",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PDBCoordinates\" of type \"string\" in section \"System::Coordinates\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PDBCoordinates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PDBVelocities\" of type \"string\" in section \"System::Velocities\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PDBVelocities",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PeriodicDimensions\" of type \"integer\" in section \"System\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PeriodicDimensions",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_Flux_ARPES_grid\" of type \"logical\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_PES_Flux_ARPES_grid",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_Flux_AvoidAB\" of type \"logical\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_PES_Flux_AvoidAB",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_Flux_BZones\" of type \"block\" in section \"Time-Dependent\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PES_Flux_BZones",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_Flux_DeltaK\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PES_Flux_DeltaK",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_Flux_EnergyGrid\" of type \"block\" in section \"Time-Dependent\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PES_Flux_EnergyGrid",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_Flux_Gpoint_Upsample\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PES_Flux_Gpoint_Upsample",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_Flux_Kmax\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PES_Flux_Kmax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_Flux_Lmax\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PES_Flux_Lmax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_Flux_Lsize\" of type \"block\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PES_Flux_Lsize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_Flux_Offset\" of type \"block\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PES_Flux_Offset",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_Flux_Radius\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PES_Flux_Radius",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_Flux_Shape\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PES_Flux_Shape",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_Flux_StepsPhiK\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PES_Flux_StepsPhiK",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_Flux_StepsPhiR\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PES_Flux_StepsPhiR",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_Flux_StepsThetaK\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PES_Flux_StepsThetaK",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_Flux_StepsThetaR\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PES_Flux_StepsThetaR",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_Flux_UseMemory\" of type \"logical\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_PES_Flux_UseMemory",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_spm_DeltaOmega\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PES_spm_DeltaOmega",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_spm_OmegaMax\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PES_spm_OmegaMax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_spm_points\" of type \"block\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PES_spm_points",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_spm_Radius\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PES_spm_Radius",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_spm_recipe\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PES_spm_recipe",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_spm_StepsPhiR\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PES_spm_StepsPhiR",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PES_spm_StepsThetaR\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PES_spm_StepsThetaR",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PESMask2PEnlargeFactor\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PESMask2PEnlargeFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PESMaskEnlargeFactor\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PESMaskEnlargeFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PESMaskFilterCutOff\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PESMaskFilterCutOff",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PESMaskIncludePsiA\" of type \"logical\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_PESMaskIncludePsiA",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PESMaskMode\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PESMaskMode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PESMaskPlaneWaveProjection\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PESMaskPlaneWaveProjection",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PESMaskShape\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PESMaskShape",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PESMaskSize\" of type \"block\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PESMaskSize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PESMaskSpectEnergyMax\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PESMaskSpectEnergyMax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PESMaskSpectEnergyStep\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PESMaskSpectEnergyStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PESMaskStartTime\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PESMaskStartTime",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PhotoelectronSpectrumOutput\" of type \"flag\" in section \"Utilities::oct-photoelectron_spectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PhotoelectronSpectrumOutput",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PhotoelectronSpectrumResolveStates\" of type \"block\" in section \"Utilities::oct-photoelectron_spectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PhotoelectronSpectrumResolveStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PhotoElectronSpectrum\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PhotoElectronSpectrum",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PNFFTCutoff\" of type \"integer\" in section \"Mesh::FFTs\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PNFFTCutoff",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PNFFTOversampling\" of type \"float\" in section \"Mesh::FFTs\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PNFFTOversampling",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Poisson1DSoftCoulombParam\" of type \"float\" in section \"Hamiltonian::Poisson\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_Poisson1DSoftCoulombParam",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PoissonCutoffRadius\" of type \"float\" in section \"Hamiltonian::Poisson\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PoissonCutoffRadius",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PoissonFFTKernel\" of type \"integer\" in section \"Hamiltonian::Poisson\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PoissonFFTKernel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PoissonSolverBoundaries\" of type \"integer\" in section \"Hamiltonian::Poisson\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PoissonSolverBoundaries",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PoissonSolverISFParallelData\" of type \"logical\" in section \"Hamiltonian::Poisson::ISF\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_PoissonSolverISFParallelData",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PoissonSolverMaxIter\" of type \"integer\" in section \"Hamiltonian::Poisson\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PoissonSolverMaxIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PoissonSolverMaxMultipole\" of type \"integer\" in section \"Hamiltonian::Poisson\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PoissonSolverMaxMultipole",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PoissonSolverMGMaxCycles\" of type \"integer\" in section \"Hamiltonian::Poisson::Multigrid\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PoissonSolverMGMaxCycles",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PoissonSolverMGPostsmoothingSteps\" of type \"integer\" in section \"Hamiltonian::Poisson::Multigrid\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PoissonSolverMGPostsmoothingSteps",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PoissonSolverMGPresmoothingSteps\" of type \"integer\" in section \"Hamiltonian::Poisson::Multigrid\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PoissonSolverMGPresmoothingSteps",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PoissonSolverMGRelaxationFactor\" of type \"float\" in section \"Hamiltonian::Poisson::Multigrid\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PoissonSolverMGRelaxationFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PoissonSolverMGRelaxationMethod\" of type \"integer\" in section \"Hamiltonian::Poisson::Multigrid\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PoissonSolverMGRelaxationMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PoissonSolverMGRestrictionMethod\" of type \"integer\" in section \"Hamiltonian::Poisson::Multigrid\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PoissonSolverMGRestrictionMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PoissonSolverNodes\" of type \"integer\" in section \"Hamiltonian::Poisson\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PoissonSolverNodes",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PoissonSolverThreshold\" of type \"float\" in section \"Hamiltonian::Poisson\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PoissonSolverThreshold",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PoissonSolver\" of type \"integer\" in section \"Hamiltonian::Poisson\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PoissonSolver",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PreconditionerFilterFactor\" of type \"float\" in section \"SCF::Eigensolver\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PreconditionerFilterFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Preconditioner\" of type \"integer\" in section \"SCF::Eigensolver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_Preconditioner",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Preorthogonalization\" of type \"logical\" in section \"Linear Response::Sternheimer\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_Preorthogonalization",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ProfilingAllNodes\" of type \"logical\" in section \"Execution::Optimization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_ProfilingAllNodes",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ProfilingMode\" of type \"integer\" in section \"Execution::Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ProfilingMode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PropagationSpectrumDampFactor\" of type \"float\" in section \"Utilities::oct-propagation_spectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PropagationSpectrumDampFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PropagationSpectrumDampMode\" of type \"integer\" in section \"Utilities::oct-propagation_spectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PropagationSpectrumDampMode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PropagationSpectrumEndTime\" of type \"float\" in section \"Utilities::oct-propagation_spectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PropagationSpectrumEndTime",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PropagationSpectrumEnergyStep\" of type \"float\" in section \"Utilities::oct-propagation_spectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PropagationSpectrumEnergyStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PropagationSpectrumMaxEnergy\" of type \"float\" in section \"Utilities::oct-propagation_spectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PropagationSpectrumMaxEnergy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PropagationSpectrumSigmaDiagonalization\" of type \"logical\" in section \"Utilities::oct-propagation_spectrum\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_PropagationSpectrumSigmaDiagonalization",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PropagationSpectrumStartTime\" of type \"float\" in section \"Utilities::oct-propagation_spectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_PropagationSpectrumStartTime",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PropagationSpectrumTransform\" of type \"integer\" in section \"Utilities::oct-propagation_spectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PropagationSpectrumTransform",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PropagationSpectrumType\" of type \"integer\" in section \"Utilities::oct-propagation_spectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PropagationSpectrumType",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"PseudopotentialSet\" of type \"integer\" in section \"System::Species\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_PseudopotentialSet",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Radius\" of type \"float\" in section \"Mesh::Simulation Box\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_Radius",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"RandomVelocityTemp\" of type \"float\" in section \"System::Velocities\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_RandomVelocityTemp",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"RashbaSpinOrbitCoupling\" of type \"float\" in section \"Hamiltonian\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_RashbaSpinOrbitCoupling",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"RDMConvEner\" of type \"float\" in section \"SCF::RDMFT\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_RDMConvEner",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"RDMTolerance\" of type \"float\" in section \"SCF::RDMFT\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_RDMTolerance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"RecalculateGSDuringEvolution\" of type \"logical\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_RecalculateGSDuringEvolution",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ReducedCoordinates\" of type \"block\" in section \"System::Coordinates\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ReducedCoordinates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"RelativisticCorrection\" of type \"integer\" in section \"Hamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_RelativisticCorrection",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ReportMemory\" of type \"logical\" in section \"Execution::Debug\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_ReportMemory",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ResponseMethod\" of type \"integer\" in section \"Linear Response\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_ResponseMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"RestartFixedOccupations\" of type \"logical\" in section \"States\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_RestartFixedOccupations",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"RestartOptions\" of type \"block\" in section \"Execution::IO\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_RestartOptions",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"RestartReorderOccs\" of type \"logical\" in section \"States\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_RestartReorderOccs",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"RestartWriteInterval\" of type \"integer\" in section \"Execution::IO\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_RestartWriteInterval",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"RestartWrite\" of type \"logical\" in section \"Execution::IO\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_RestartWrite",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"RootSolverAbsTolerance\" of type \"float\" in section \"Math::RootSolver\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_RootSolverAbsTolerance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"RootSolverHavePolynomial\" of type \"logical\" in section \"Math::RootSolver\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_RootSolverHavePolynomial",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"RootSolverMaxIter\" of type \"integer\" in section \"Math::RootSolver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_RootSolverMaxIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"RootSolverRelTolerance\" of type \"float\" in section \"Math::RootSolver\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_RootSolverRelTolerance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"RootSolverWSRadius\" of type \"float\" in section \"Math::RootSolver\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_RootSolverWSRadius",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"RootSolver\" of type \"integer\" in section \"Math::RootSolver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_RootSolver",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ScaLAPACKCompatible\" of type \"logical\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_ScaLAPACKCompatible",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SCDM_EXX\" of type \"logical\" in section \"Hamiltonian\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_SCDM_EXX",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SCDM_verbose\" of type \"logical\" in section \"Hamiltonian\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_SCDM_verbose",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SCDMCutoffRadius\" of type \"float\" in section \"Hamiltonian\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_SCDMCutoffRadius",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SCFCalculateDipole\" of type \"logical\" in section \"SCF\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_SCFCalculateDipole",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SCFCalculateForces\" of type \"logical\" in section \"SCF\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_SCFCalculateForces",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SCFCalculatePartialCharges\" of type \"logical\" in section \"SCF\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_SCFCalculatePartialCharges",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SCFinLCAO\" of type \"logical\" in section \"SCF\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_SCFinLCAO",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SICCorrection\" of type \"integer\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_SICCorrection",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SmearingFunction\" of type \"integer\" in section \"States\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_SmearingFunction",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SmearingMPOrder\" of type \"integer\" in section \"States\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_SmearingMPOrder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Smearing\" of type \"float\" in section \"States\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_Smearing",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SOStrength\" of type \"float\" in section \"Hamiltonian\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_SOStrength",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Spacing\" of type \"float\" in section \"Mesh\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_Spacing",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SPARSKITAbsTolerance\" of type \"float\" in section \"Math::SPARSKIT\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_SPARSKITAbsTolerance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SPARSKITIterOut\" of type \"integer\" in section \"Math::SPARSKIT\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_SPARSKITIterOut",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SPARSKITKrylovSubspaceSize\" of type \"integer\" in section \"Math::SPARSKIT\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_SPARSKITKrylovSubspaceSize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SPARSKITMaxIter\" of type \"integer\" in section \"Math::SPARSKIT\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_SPARSKITMaxIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SPARSKITRelTolerance\" of type \"float\" in section \"Math::SPARSKIT\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_SPARSKITRelTolerance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SPARSKITSolver\" of type \"integer\" in section \"Math::SPARSKIT\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_SPARSKITSolver",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SPARSKITVerboseSolver\" of type \"logical\" in section \"Math::SPARSKIT\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_SPARSKITVerboseSolver",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SpeciesProjectorSphereThreshold\" of type \"float\" in section \"System::Species\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_SpeciesProjectorSphereThreshold",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SpeciesTimeDependent\" of type \"logical\" in section \"System::Species\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_SpeciesTimeDependent",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Species\" of type \"block\" in section \"System::Species\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_Species",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SpectrumMethod\" of type \"integer\" in section \"Utilities::oct-propagation_spectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_SpectrumMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SpectrumSignalNoise\" of type \"float\" in section \"Utilities::oct-propagation_spectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_SpectrumSignalNoise",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SpinComponents\" of type \"integer\" in section \"States\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_SpinComponents",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Splines\" of type \"integer\" in section \"Execution\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_Splines",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"StatesBlockSize\" of type \"integer\" in section \"Execution::Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_StatesBlockSize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"StatesCLDeviceMemory\" of type \"float\" in section \"Execution::Optimization\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_StatesCLDeviceMemory",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"StatesOrthogonalization\" of type \"integer\" in section \"SCF::Eigensolver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_StatesOrthogonalization",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"StatesPack\" of type \"logical\" in section \"Execution::Optimization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_StatesPack",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"StaticElectricField\" of type \"block\" in section \"Hamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_StaticElectricField",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"StaticMagneticField2DGauge\" of type \"integer\" in section \"Hamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_StaticMagneticField2DGauge",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"StaticMagneticField\" of type \"block\" in section \"Hamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_StaticMagneticField",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"stderr\" of type \"string\" in section \"Execution::IO\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_stderr",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"stdout\" of type \"string\" in section \"Execution::IO\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_stdout",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SubspaceDiagonalization\" of type \"integer\" in section \"SCF::Eigensolver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_SubspaceDiagonalization",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SubSystemCoordinates\" of type \"block\" in section \"System::Subsystems\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_SubSystemCoordinates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SubSystems\" of type \"block\" in section \"System::Subsystems\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_SubSystems",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SymmetriesCompute\" of type \"logical\" in section \"Execution::Symmetries\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_SymmetriesCompute",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SymmetrizeDensity\" of type \"logical\" in section \"States\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_SymmetrizeDensity",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SymmetrizeDynamicalMatrix\" of type \"logical\" in section \"Linear Response::Vibrational Modes\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_SymmetrizeDynamicalMatrix",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"SymmetryBreakDir\" of type \"block\" in section \"Mesh::Simulation Box\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_SymmetryBreakDir",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDDeltaKickTime\" of type \"float\" in section \"Time-Dependent::Response\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_TDDeltaKickTime",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDDeltaStrengthMode\" of type \"integer\" in section \"Time-Dependent::Response\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDDeltaStrengthMode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDDeltaStrength\" of type \"float\" in section \"Time-Dependent::Response\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_TDDeltaStrength",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDDeltaUserDefined\" of type \"string\" in section \"Time-Dependent::Response\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDDeltaUserDefined",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDDynamics\" of type \"integer\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDDynamics",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDEnergyUpdateIter\" of type \"integer\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDEnergyUpdateIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDExcitedStatesToProject\" of type \"block\" in section \"Time-Dependent::TD Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDExcitedStatesToProject",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDExponentialMethod\" of type \"integer\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDExponentialMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDExpOrder\" of type \"integer\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDExpOrder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDExternalFields\" of type \"block\" in section \"Time-Dependent\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDExternalFields",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDFloquetDimension\" of type \"integer\" in section \"Time-Dependent::TD Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDFloquetDimension",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDFloquetFrequency\" of type \"float\" in section \"Time-Dependent::TD Output\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_TDFloquetFrequency",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDFloquetSample\" of type \"integer\" in section \"Time-Dependent::TD Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDFloquetSample",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDFreezeHXC\" of type \"logical\" in section \"Time-Dependent\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_TDFreezeHXC",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDFreezeOrbitals\" of type \"integer\" in section \"Time-Dependent\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDFreezeOrbitals",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDFunctions\" of type \"block\" in section \"Time-Dependent\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDFunctions",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDGlobalForce\" of type \"string\" in section \"Time-Dependent\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDGlobalForce",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDIonicTimeScale\" of type \"float\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_TDIonicTimeScale",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDKickFunction\" of type \"block\" in section \"Time-Dependent::Response\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDKickFunction",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDLanczosTol\" of type \"float\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_TDLanczosTol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDMaxSteps\" of type \"integer\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDMaxSteps",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDMomentumTransfer\" of type \"block\" in section \"Time-Dependent::Response\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDMomentumTransfer",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDMultipoleLmax\" of type \"integer\" in section \"Time-Dependent::TD Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDMultipoleLmax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDOutput\" of type \"flag\" in section \"Time-Dependent::TD Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDOutput",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDPolarizationDirection\" of type \"integer\" in section \"Time-Dependent::Response::Dipole\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDPolarizationDirection",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDPolarizationEquivAxes\" of type \"integer\" in section \"Time-Dependent::Response::Dipole\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDPolarizationEquivAxes",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDPolarizationWprime\" of type \"block\" in section \"Time-Dependent::Response::Dipole\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDPolarizationWprime",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDPolarization\" of type \"block\" in section \"Time-Dependent::Response::Dipole\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDPolarization",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDProjStateStart\" of type \"integer\" in section \"Time-Dependent::TD Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDProjStateStart",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDPropagationTime\" of type \"float\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_TDPropagationTime",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDPropagator\" of type \"integer\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDPropagator",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDSCFThreshold\" of type \"float\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_TDSCFThreshold",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDStepsWithSelfConsistency\" of type \"integer\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TDStepsWithSelfConsistency",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TDTimeStep\" of type \"float\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_TDTimeStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TemperatureFunction\" of type \"integer\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TemperatureFunction",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TestMaxBlockSize\" of type \"integer\" in section \"Utilities::oct-test\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TestMaxBlockSize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TestMinBlockSize\" of type \"integer\" in section \"Utilities::oct-test\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TestMinBlockSize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TestMode\" of type \"integer\" in section \"Utilities::oct-test\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TestMode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TestRepetitions\" of type \"integer\" in section \"Utilities::oct-test\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TestRepetitions",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TestType\" of type \"integer\" in section \"Utilities::oct-test\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TestType",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TheoryLevel\" of type \"integer\" in section \"Hamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TheoryLevel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"ThermostatMass\" of type \"float\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_ThermostatMass",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Thermostat\" of type \"integer\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_Thermostat",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TimeZero\" of type \"logical\" in section \"Hamiltonian\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_TimeZero",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TnaddFactor\" of type \"float\" in section \"Hamiltonian::Subsystems\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_TnaddFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TnaddFunctional\" of type \"integer\" in section \"Hamiltonian::Subsystems\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TnaddFunctional",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TnaddPolarized\" of type \"logical\" in section \"Hamiltonian::Subsystems\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_TnaddPolarized",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TotalStates\" of type \"integer\" in section \"States\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TotalStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"TransformStates\" of type \"block\" in section \"States\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_TransformStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"UnitsInput\" of type \"integer\" in section \"Execution::Units\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_UnitsInput",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"UnitsOutput\" of type \"integer\" in section \"Execution::Units\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_UnitsOutput",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"UnitsXYZFiles\" of type \"integer\" in section \"Execution::Units\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_UnitsXYZFiles",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Units\" of type \"integer\" in section \"Execution::Units\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_Units",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"UnoccShowOccStates\" of type \"logical\" in section \"Calculation Modes::Unoccupied States\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_UnoccShowOccStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"UseFineMesh\" of type \"logical\" in section \"Mesh\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_UseFineMesh",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"UserDefinedStates\" of type \"block\" in section \"States\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_UserDefinedStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"VDWCorrection\" of type \"integer\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_VDWCorrection",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"vdWNPoints\" of type \"integer\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_vdWNPoints",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"VDWSelfConsistent\" of type \"logical\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_VDWSelfConsistent",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Velocities\" of type \"block\" in section \"System::Velocities\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_Velocities",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"VibrationalSpectrumTimeStepFactor\" of type \"integer\" in section \"Utilities::oct-vibrational_spectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_VibrationalSpectrumTimeStepFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"VibrationalSpectrumTime\" of type \"integer\" in section \"Utilities::oct-vibrational_spectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_VibrationalSpectrumTime",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"WatterstromODESolverNSteps\" of type \"integer\" in section \"Math::RootSolver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_WatterstromODESolverNSteps",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"WatterstromODESolver\" of type \"integer\" in section \"Math::RootSolver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_WatterstromODESolver",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"WorkDir\" of type \"string\" in section \"Execution::IO\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_WorkDir",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Xalpha\" of type \"float\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_Xalpha",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"XCDensityCorrectionCutoff\" of type \"float\" in section \"Hamiltonian::XC::DensityCorrection\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_XCDensityCorrectionCutoff",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"XCDensityCorrectionMinimum\" of type \"logical\" in section \"Hamiltonian::XC::DensityCorrection\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_XCDensityCorrectionMinimum",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"XCDensityCorrectionNormalize\" of type \"logical\" in section \"Hamiltonian::XC::DensityCorrection\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_XCDensityCorrectionNormalize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"XCDensityCorrectionOptimize\" of type \"logical\" in section \"Hamiltonian::XC::DensityCorrection\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_XCDensityCorrectionOptimize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"XCDensityCorrection\" of type \"integer\" in section \"Hamiltonian::XC::DensityCorrection\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_XCDensityCorrection",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"XCFunctional\" of type \"integer\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_XCFunctional",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"XCKernelLRCAlpha\" of type \"float\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_XCKernelLRCAlpha",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"XCKernel\" of type \"integer\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_XCKernel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"XCParallel\" of type \"logical\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_XCParallel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"XCUseGaugeIndependentKED\" of type \"logical\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_input_XCUseGaugeIndependentKED",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"Xlength\" of type \"float\" in section \"Mesh::Simulation Box\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_input_Xlength",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"XSFCoordinatesAnimStep\" of type \"integer\" in section \"System::Coordinates\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_XSFCoordinatesAnimStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"XSFCoordinates\" of type \"string\" in section \"System::Coordinates\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_XSFCoordinates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"XSFVelocities\" of type \"string\" in section \"System::Velocities\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_XSFVelocities",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"XYZCoordinates\" of type \"string\" in section \"System::Coordinates\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_XYZCoordinates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "Octopus input parameter \"XYZVelocities\" of type \"string\" in section \"System::Velocities\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_input_XYZVelocities",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_input"
-      ]
-    }, {
-      "description": "section describing Octopus input parameters",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_octopus_input",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ABCapHeight\" of type \"float\" in section \"Time-Dependent::Absorbing Boundaries\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_ABCapHeight",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ABShape\" of type \"block\" in section \"Time-Dependent::Absorbing Boundaries\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ABShape",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"AbsorbingBoundaries\" of type \"flag\" in section \"Time-Dependent::Absorbing Boundaries\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_AbsorbingBoundaries",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ABWidth\" of type \"float\" in section \"Time-Dependent::Absorbing Boundaries\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_ABWidth",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"AlphaFMM\" of type \"float\" in section \"Hamiltonian::Poisson\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_AlphaFMM",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"AnimationMultiFiles\" of type \"logical\" in section \"Utilities::oct-xyz-anim\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_AnimationMultiFiles",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"AnimationSampling\" of type \"integer\" in section \"Utilities::oct-xyz-anim\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_AnimationSampling",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ArpackInitialTolerance\" of type \"float\" in section \"SCF::Eigensolver::ARPACK\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_ArpackInitialTolerance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"AtomsMagnetDirection\" of type \"block\" in section \"SCF::LCAO\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_AtomsMagnetDirection",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"AxisType\" of type \"integer\" in section \"Utilities::oct-center-geom\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_AxisType",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"BerkeleyGW_CalcDipoleMtxels\" of type \"logical\" in section \"Output::BerkeleyGW\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_BerkeleyGW_CalcDipoleMtxels",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"BerkeleyGW_CalcExchange\" of type \"logical\" in section \"Output::BerkeleyGW\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_BerkeleyGW_CalcExchange",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"BerkeleyGW_NumberBands\" of type \"integer\" in section \"Output::BerkeleyGW\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_BerkeleyGW_NumberBands",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"BerkeleyGW_VmtxelNumCondBands\" of type \"integer\" in section \"Output::BerkeleyGW\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_BerkeleyGW_VmtxelNumCondBands",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"BerkeleyGW_VmtxelNumValBands\" of type \"integer\" in section \"Output::BerkeleyGW\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_BerkeleyGW_VmtxelNumValBands",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"BerkeleyGW_VmtxelPolarization\" of type \"block\" in section \"Output::BerkeleyGW\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_BerkeleyGW_VmtxelPolarization",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"BerkeleyGW_Vxc_diag_nmax\" of type \"integer\" in section \"Output::BerkeleyGW\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_BerkeleyGW_Vxc_diag_nmax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"BerkeleyGW_Vxc_diag_nmin\" of type \"integer\" in section \"Output::BerkeleyGW\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_BerkeleyGW_Vxc_diag_nmin",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"BerkeleyGW_Vxc_offdiag_nmax\" of type \"integer\" in section \"Output::BerkeleyGW\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_BerkeleyGW_Vxc_offdiag_nmax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"BerkeleyGW_Vxc_offdiag_nmin\" of type \"integer\" in section \"Output::BerkeleyGW\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_BerkeleyGW_Vxc_offdiag_nmin",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"BerkeleyGW_WFN_filename\" of type \"string\" in section \"Output::BerkeleyGW\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_BerkeleyGW_WFN_filename",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"BornChargeSumRuleCorrection\" of type \"logical\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_BornChargeSumRuleCorrection",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"BoxShapeImage\" of type \"string\" in section \"Mesh::Simulation Box\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_BoxShapeImage",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"BoxShapeUsDef\" of type \"string\" in section \"Mesh::Simulation Box\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_BoxShapeUsDef",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"BoxShape\" of type \"integer\" in section \"Mesh::Simulation Box\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_BoxShape",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CalcEigenvalues\" of type \"logical\" in section \"SCF\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_CalcEigenvalues",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CalcInfrared\" of type \"logical\" in section \"Linear Response::Vibrational Modes\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_CalcInfrared",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CalcNormalModeWfs\" of type \"logical\" in section \"Linear Response::Vibrational Modes\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_CalcNormalModeWfs",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CalculateSelfInducedMagneticField\" of type \"logical\" in section \"Hamiltonian\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_CalculateSelfInducedMagneticField",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CalculationMode\" of type \"integer\" in section \"Calculation Modes\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_CalculationMode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CasidaCalcForcesKernel\" of type \"logical\" in section \"Linear Response::Casida\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_CasidaCalcForcesKernel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CasidaCalcForcesSCF\" of type \"logical\" in section \"Linear Response::Casida\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_CasidaCalcForcesSCF",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CasidaCalcForces\" of type \"logical\" in section \"Linear Response::Casida\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_CasidaCalcForces",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CasidaCalcTriplet\" of type \"logical\" in section \"Linear Response::Casida\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_CasidaCalcTriplet",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CasidaHermitianConjugate\" of type \"logical\" in section \"Linear Response::Casida\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_CasidaHermitianConjugate",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CasidaKohnShamStates\" of type \"string\" in section \"Linear Response::Casida\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_CasidaKohnShamStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CasidaKSEnergyWindow\" of type \"float\" in section \"Linear Response::Casida\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_CasidaKSEnergyWindow",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CasidaMomentumTransfer\" of type \"block\" in section \"Linear Response::Casida\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_CasidaMomentumTransfer",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CasidaQuadratureOrder\" of type \"integer\" in section \"Linear Response::Casida\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_CasidaQuadratureOrder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CasidaSpectrumBroadening\" of type \"float\" in section \"Utilities::oct-casida_spectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_CasidaSpectrumBroadening",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CasidaSpectrumEnergyStep\" of type \"float\" in section \"Utilities::oct-casida_spectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_CasidaSpectrumEnergyStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CasidaSpectrumMaxEnergy\" of type \"float\" in section \"Utilities::oct-casida_spectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_CasidaSpectrumMaxEnergy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CasidaSpectrumMinEnergy\" of type \"float\" in section \"Utilities::oct-casida_spectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_CasidaSpectrumMinEnergy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CasidaSpectrumRotationMatrix\" of type \"block\" in section \"Utilities::oct-casida_spectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_CasidaSpectrumRotationMatrix",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CasidaTheoryLevel\" of type \"flag\" in section \"Linear Response::Casida\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_CasidaTheoryLevel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CasidaTransitionDensities\" of type \"string\" in section \"Linear Response::Casida\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_CasidaTransitionDensities",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ClassicalPotential\" of type \"integer\" in section \"Hamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ClassicalPotential",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ComplexScalingAlphaLeft\" of type \"float\" in section \"Hamiltonian::ComplexScaling\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_ComplexScalingAlphaLeft",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ComplexScalingAlpha\" of type \"float\" in section \"Hamiltonian::ComplexScaling\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_ComplexScalingAlpha",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ComplexScalingLocalizationRadius\" of type \"float\" in section \"Hamiltonian::ComplexScaling\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_ComplexScalingLocalizationRadius",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ComplexScalingLocalizationThreshold\" of type \"float\" in section \"Hamiltonian::ComplexScaling\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_ComplexScalingLocalizationThreshold",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ComplexScalingLocalizedStates\" of type \"integer\" in section \"Hamiltonian::ComplexScaling\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ComplexScalingLocalizedStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ComplexScalingPenalizationFactor\" of type \"float\" in section \"Hamiltonian::ComplexScaling\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_ComplexScalingPenalizationFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ComplexScalingRotateSpectrum\" of type \"float\" in section \"Hamiltonian::ComplexScaling\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_ComplexScalingRotateSpectrum",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ComplexScalingTheta\" of type \"float\" in section \"Hamiltonian::ComplexScaling\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_ComplexScalingTheta",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ComplexScaling\" of type \"flag\" in section \"Hamiltonian::ComplexScaling\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ComplexScaling",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConductivityFromForces\" of type \"logical\" in section \"Utilities::oct-conductivity_spectrum\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_ConductivityFromForces",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConductivitySpectrumTimeStepFactor\" of type \"integer\" in section \"Utilities::oct-conductivity_spectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ConductivitySpectrumTimeStepFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvAbsDens\" of type \"float\" in section \"SCF::Convergence\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_ConvAbsDens",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvAbsEv\" of type \"float\" in section \"SCF::Convergence\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_ConvAbsEv",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvEigenError\" of type \"logical\" in section \"SCF::Convergence\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_ConvEigenError",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvEnergy\" of type \"float\" in section \"SCF::Convergence\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_ConvEnergy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvertEnd\" of type \"integer\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ConvertEnd",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvertEnergyMax\" of type \"float\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_ConvertEnergyMax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvertEnergyMin\" of type \"float\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_ConvertEnergyMin",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvertEnergyStep\" of type \"float\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_ConvertEnergyStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvertFilename\" of type \"string\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ConvertFilename",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvertFolder\" of type \"string\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ConvertFolder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvertFTMethod\" of type \"integer\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ConvertFTMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvertHow\" of type \"integer\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ConvertHow",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvertIterateFolder\" of type \"logical\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_ConvertIterateFolder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvertOutputFilename\" of type \"string\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ConvertOutputFilename",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvertOutputFolder\" of type \"string\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ConvertOutputFolder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvertReadSize\" of type \"integer\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ConvertReadSize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvertScalarOperation\" of type \"block\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ConvertScalarOperation",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvertStart\" of type \"integer\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ConvertStart",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvertStep\" of type \"integer\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ConvertStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvertSubtractFilename\" of type \"string\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ConvertSubtractFilename",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvertSubtractFolder\" of type \"string\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ConvertSubtractFolder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvertSubtract\" of type \"logical\" in section \"Utilities::oct-convert\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_ConvertSubtract",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvForce\" of type \"float\" in section \"SCF::Convergence\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_ConvForce",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvRelDens\" of type \"float\" in section \"SCF::Convergence\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_ConvRelDens",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ConvRelEv\" of type \"float\" in section \"SCF::Convergence\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_ConvRelEv",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Coordinates\" of type \"block\" in section \"System::Coordinates\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_Coordinates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CurrentDensity\" of type \"integer\" in section \"Hamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_CurrentDensity",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CurrentThroughPlane\" of type \"block\" in section \"Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_CurrentThroughPlane",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CurvGygiAlpha\" of type \"float\" in section \"Mesh::Curvilinear::Gygi\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_CurvGygiAlpha",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CurvGygiA\" of type \"float\" in section \"Mesh::Curvilinear::Gygi\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_CurvGygiA",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CurvGygiBeta\" of type \"float\" in section \"Mesh::Curvilinear::Gygi\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_CurvGygiBeta",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CurvMethod\" of type \"integer\" in section \"Mesh::Curvilinear\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_CurvMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CurvModineJBar\" of type \"float\" in section \"Mesh::Curvilinear::Modine\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_CurvModineJBar",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CurvModineJlocal\" of type \"float\" in section \"Mesh::Curvilinear::Modine\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_CurvModineJlocal",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CurvModineJrange\" of type \"float\" in section \"Mesh::Curvilinear::Modine\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_CurvModineJrange",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"CurvModineXBar\" of type \"float\" in section \"Mesh::Curvilinear::Modine\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_CurvModineXBar",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Debug\" of type \"flag\" in section \"Execution::Debug\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_Debug",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"DegeneracyThreshold\" of type \"float\" in section \"States\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_DegeneracyThreshold",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"DeltaEFMM\" of type \"float\" in section \"Hamiltonian::Poisson\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_DeltaEFMM",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"DensitytoCalc\" of type \"block\" in section \"States::ModelMB\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_DensitytoCalc",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"DerivativesOrder\" of type \"integer\" in section \"Mesh::Derivatives\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_DerivativesOrder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"DerivativesStencil\" of type \"integer\" in section \"Mesh::Derivatives\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_DerivativesStencil",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"DescribeParticlesModelmb\" of type \"block\" in section \"States::ModelMB\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_DescribeParticlesModelmb",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Dimensions\" of type \"integer\" in section \"System\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_Dimensions",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"DisableOpenCL\" of type \"logical\" in section \"Execution::OpenCL\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_DisableOpenCL",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Displacement\" of type \"float\" in section \"Linear Response::Vibrational Modes\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_Displacement",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"DOSEnergyMax\" of type \"float\" in section \"Output\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_DOSEnergyMax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"DOSEnergyMin\" of type \"float\" in section \"Output\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_DOSEnergyMin",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"DOSEnergyPoints\" of type \"integer\" in section \"Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_DOSEnergyPoints",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"DOSGamma\" of type \"float\" in section \"Output\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_DOSGamma",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"DoubleFFTParameter\" of type \"float\" in section \"Mesh::FFTs\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_DoubleFFTParameter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"DoubleGridOrder\" of type \"integer\" in section \"Mesh\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_DoubleGridOrder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"DoubleGrid\" of type \"logical\" in section \"Mesh\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_DoubleGrid",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EigensolverArnoldiVectors\" of type \"integer\" in section \"SCF::Eigensolver::ARPACK\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_EigensolverArnoldiVectors",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EigensolverArpackInitialResid\" of type \"integer\" in section \"SCF::Eigensolver::ARPACK\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_EigensolverArpackInitialResid",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EigensolverArpackSort\" of type \"string\" in section \"SCF::Eigensolver::ARPACK\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_EigensolverArpackSort",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EigensolverImaginaryTime\" of type \"float\" in section \"SCF::Eigensolver\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_EigensolverImaginaryTime",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EigensolverMaxIter\" of type \"integer\" in section \"SCF::Eigensolver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_EigensolverMaxIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EigensolverMinimizationIter\" of type \"integer\" in section \"SCF::Eigensolver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_EigensolverMinimizationIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EigensolverParpack\" of type \"logical\" in section \"SCF::Eigensolver::ARPACK\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_EigensolverParpack",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EigensolverSaveMemory\" of type \"logical\" in section \"SCF::Eigensolver\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_EigensolverSaveMemory",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EigensolverTolerance\" of type \"float\" in section \"SCF::Eigensolver\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_EigensolverTolerance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Eigensolver\" of type \"integer\" in section \"SCF::Eigensolver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_Eigensolver",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ELFWithCurrentTerm\" of type \"logical\" in section \"Output\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_ELFWithCurrentTerm",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EMCalcBornCharges\" of type \"logical\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_EMCalcBornCharges",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EMCalcDiagonalField\" of type \"logical\" in section \"Linear Response::Static Polarization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_EMCalcDiagonalField",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EMCalcMagnetooptics\" of type \"logical\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_EMCalcMagnetooptics",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EMCalcRotatoryResponse\" of type \"logical\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_EMCalcRotatoryResponse",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EMEta\" of type \"float\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_EMEta",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EMForceNoKdotP\" of type \"logical\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_EMForceNoKdotP",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EMFreqsSort\" of type \"logical\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_EMFreqsSort",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EMFreqs\" of type \"block\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_EMFreqs",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EMHyperpol\" of type \"block\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_EMHyperpol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EMMagnetoopticsNoHVar\" of type \"logical\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_EMMagnetoopticsNoHVar",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EMOccupiedResponse\" of type \"logical\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_EMOccupiedResponse",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EMPerturbationType\" of type \"integer\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_EMPerturbationType",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EMStartDensityIsZeroField\" of type \"logical\" in section \"Linear Response::Static Polarization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_EMStartDensityIsZeroField",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EMStaticElectricField\" of type \"float\" in section \"Linear Response::Static Polarization\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_EMStaticElectricField",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EMVerbose\" of type \"logical\" in section \"Linear Response::Static Polarization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_EMVerbose",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EMWavefunctionsFromScratch\" of type \"logical\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_EMWavefunctionsFromScratch",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EMWriteRestartDensities\" of type \"logical\" in section \"Linear Response::Static Polarization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_EMWriteRestartDensities",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"EwaldAlpha\" of type \"float\" in section \"Hamiltonian\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_EwaldAlpha",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ExcessCharge\" of type \"float\" in section \"States\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_ExcessCharge",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ExperimentalFeatures\" of type \"logical\" in section \"Execution::Debug\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_ExperimentalFeatures",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ExtraStates\" of type \"integer\" in section \"States\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ExtraStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"FeastContour\" of type \"block\" in section \"SCF::Eigensolver::FEAST\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_FeastContour",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"FeastMaxIter\" of type \"integer\" in section \"SCF::Eigensolver::FEAST\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_FeastMaxIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"FFTLibrary\" of type \"integer\" in section \"Mesh::FFTs\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_FFTLibrary",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"FFTOptimize\" of type \"logical\" in section \"Mesh::FFTs\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_FFTOptimize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"FFTPreparePlan\" of type \"integer\" in section \"Mesh::FFTs\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_FFTPreparePlan",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"FilterPotentials\" of type \"integer\" in section \"Hamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_FilterPotentials",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"FlushMessages\" of type \"logical\" in section \"Execution::IO\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_FlushMessages",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ForceComplex\" of type \"logical\" in section \"Execution::Debug\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_ForceComplex",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ForceTotalEnforce\" of type \"logical\" in section \"Hamiltonian\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_ForceTotalEnforce",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"FromScratch\" of type \"logical\" in section \"Execution\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_FromScratch",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"FrozenDir\" of type \"string\" in section \"Output::Subsystems\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_FrozenDir",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"FrozenStates\" of type \"integer\" in section \"Output::Subsystems\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_FrozenStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"GaugeFieldDynamics\" of type \"integer\" in section \"Hamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_GaugeFieldDynamics",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"GaugeVectorField\" of type \"block\" in section \"Hamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_GaugeVectorField",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"GOCenter\" of type \"logical\" in section \"Calculation Modes::Geometry Optimization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_GOCenter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"GOFireMass\" of type \"float\" in section \"Calculation Modes::Geometry Optimization\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_GOFireMass",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"GOLineTol\" of type \"float\" in section \"Calculation Modes::Geometry Optimization\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_GOLineTol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"GOMaxIter\" of type \"integer\" in section \"Calculation Modes::Geometry Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_GOMaxIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"GOMethod\" of type \"integer\" in section \"Calculation Modes::Geometry Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_GOMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"GOMinimumMove\" of type \"float\" in section \"Calculation Modes::Geometry Optimization\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_GOMinimumMove",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"GOObjective\" of type \"integer\" in section \"Calculation Modes::Geometry Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_GOObjective",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"GOStep\" of type \"float\" in section \"Calculation Modes::Geometry Optimization\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_GOStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"GOTolerance\" of type \"float\" in section \"Calculation Modes::Geometry Optimization\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_GOTolerance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"GuessMagnetDensity\" of type \"integer\" in section \"SCF::LCAO\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_GuessMagnetDensity",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"GyromagneticRatio\" of type \"float\" in section \"Hamiltonian\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_GyromagneticRatio",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"HamiltonianVariation\" of type \"integer\" in section \"Linear Response::Sternheimer\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_HamiltonianVariation",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"IgnoreExternalIons\" of type \"logical\" in section \"Hamiltonian\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_IgnoreExternalIons",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"InitialSpins\" of type \"block\" in section \"States\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_InitialSpins",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Interaction1DScreening\" of type \"float\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_Interaction1DScreening",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Interaction1D\" of type \"integer\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_Interaction1D",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"InvertKSConvAbsDens\" of type \"float\" in section \"Calculation Modes::Invert KS\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_InvertKSConvAbsDens",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"InvertKSMaxIter\" of type \"integer\" in section \"Calculation Modes::Invert KS\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_InvertKSMaxIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"InvertKSmethod\" of type \"integer\" in section \"Calculation Modes::Invert KS\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_InvertKSmethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"InvertKSTargetDensity\" of type \"string\" in section \"Calculation Modes::Invert KS\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_InvertKSTargetDensity",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"InvertKSVerbosity\" of type \"integer\" in section \"Calculation Modes::Invert KS\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_InvertKSVerbosity",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"IonicInteraction\" of type \"block\" in section \"System::Species\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_IonicInteraction",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"IonsConstantVelocity\" of type \"logical\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_IonsConstantVelocity",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"IonsTimeDependentDisplacements\" of type \"block\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_IonsTimeDependentDisplacements",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"KdotPCalcSecondOrder\" of type \"logical\" in section \"Linear Response::KdotP\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_KdotPCalcSecondOrder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"KdotPCalculateEffectiveMasses\" of type \"logical\" in section \"Linear Response::KdotP\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_KdotPCalculateEffectiveMasses",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"KdotPEta\" of type \"float\" in section \"Linear Response::KdotP\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_KdotPEta",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"KdotPOccupiedSolutionMethod\" of type \"integer\" in section \"Linear Response::KdotP\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_KdotPOccupiedSolutionMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"KdotPUseNonLocalPseudopotential\" of type \"logical\" in section \"Linear Response::KdotP\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_KdotPUseNonLocalPseudopotential",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"KdotPVelMethod\" of type \"integer\" in section \"Linear Response::KdotP\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_KdotPVelMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"KPointsGrid\" of type \"block\" in section \"Mesh::KPoints\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_KPointsGrid",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"KPointsReduced\" of type \"block\" in section \"Mesh::KPoints\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_KPointsReduced",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"KPointsUseSymmetries\" of type \"logical\" in section \"Mesh::KPoints\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_KPointsUseSymmetries",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"KPointsUseTimeReversal\" of type \"logical\" in section \"Mesh::KPoints\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_KPointsUseTimeReversal",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"KPoints\" of type \"block\" in section \"Mesh::KPoints\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_KPoints",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"KSInversionAsymptotics\" of type \"integer\" in section \"Calculation Modes::Invert KS\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_KSInversionAsymptotics",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"KSInversionLevel\" of type \"integer\" in section \"Calculation Modes::Invert KS\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_KSInversionLevel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LatticeParameters\" of type \"block\" in section \"Mesh::Simulation Box\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_LatticeParameters",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LatticeVectors\" of type \"block\" in section \"Mesh::Simulation Box\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_LatticeVectors",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LB94_modified\" of type \"logical\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_LB94_modified",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LB94_threshold\" of type \"float\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_LB94_threshold",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LCAOAlternative\" of type \"logical\" in section \"SCF::LCAO\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_LCAOAlternative",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LCAOComplexYlms\" of type \"logical\" in section \"SCF::LCAO\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_LCAOComplexYlms",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LCAODiagTol\" of type \"float\" in section \"SCF::LCAO\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_LCAODiagTol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LCAODimension\" of type \"integer\" in section \"SCF::LCAO\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_LCAODimension",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LCAOExtraOrbitals\" of type \"logical\" in section \"SCF::LCAO\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_LCAOExtraOrbitals",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LCAOKeepOrbitals\" of type \"logical\" in section \"SCF::LCAO\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_LCAOKeepOrbitals",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LCAOMaximumOrbitalRadius\" of type \"float\" in section \"SCF::LCAO\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_LCAOMaximumOrbitalRadius",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LCAOScaleFactor\" of type \"float\" in section \"SCF::LCAO\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_LCAOScaleFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LCAOStart\" of type \"integer\" in section \"SCF::LCAO\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_LCAOStart",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LDBaderThreshold\" of type \"float\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_LDBaderThreshold",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LDEnd\" of type \"integer\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_LDEnd",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LDExtraWrite\" of type \"logical\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_LDExtraWrite",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LDFilename\" of type \"string\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_LDFilename",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LDFolder\" of type \"string\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_LDFolder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LDIonicDipole\" of type \"logical\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_LDIonicDipole",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LDIterateFolder\" of type \"logical\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_LDIterateFolder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LDMultipoleLmax\" of type \"integer\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_LDMultipoleLmax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LDOutputFormat\" of type \"flag\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_LDOutputFormat",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LDOutput\" of type \"flag\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_LDOutput",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LDOverWrite\" of type \"logical\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_LDOverWrite",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LDRadiiFile\" of type \"string\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_LDRadiiFile",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LDRestartFolder\" of type \"string\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_LDRestartFolder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LDRestart\" of type \"logical\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_LDRestart",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LDStart\" of type \"integer\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_LDStart",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LDStep\" of type \"integer\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_LDStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LDUpdate\" of type \"logical\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_LDUpdate",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LDUseAtomicRadii\" of type \"logical\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_LDUseAtomicRadii",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"libvdwxcDebug\" of type \"logical\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_libvdwxcDebug",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"libvdwxcMode\" of type \"integer\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_libvdwxcMode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"libvdwxcVDWFactor\" of type \"float\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_libvdwxcVDWFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LinearSolverMaxIter\" of type \"integer\" in section \"Linear Response::Solver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_LinearSolverMaxIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LinearSolver\" of type \"integer\" in section \"Linear Response::Solver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_LinearSolver",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LocalDomains\" of type \"block\" in section \"Utilities::oct-local_multipoles\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_LocalDomains",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LocalMagneticMomentsSphereRadius\" of type \"float\" in section \"Output\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_LocalMagneticMomentsSphereRadius",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LRConvAbsDens\" of type \"float\" in section \"Linear Response::SCF in LR calculations\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_LRConvAbsDens",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LRConvRelDens\" of type \"float\" in section \"Linear Response::SCF in LR calculations\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_LRConvRelDens",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LRMaximumIter\" of type \"integer\" in section \"Linear Response::SCF in LR calculations\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_LRMaximumIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LRTolAdaptiveFactor\" of type \"float\" in section \"Linear Response::SCF in LR calculations\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_LRTolAdaptiveFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LRTolFinalTol\" of type \"float\" in section \"Linear Response::Solver\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_LRTolFinalTol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LRTolInitTol\" of type \"float\" in section \"Linear Response::Solver\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_LRTolInitTol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LRTolIterWindow\" of type \"float\" in section \"Linear Response::SCF in LR calculations\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_LRTolIterWindow",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"LRTolScheme\" of type \"integer\" in section \"Linear Response::SCF in LR calculations\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_LRTolScheme",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Lsize\" of type \"block\" in section \"Mesh::Simulation Box\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_Lsize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MagneticGaugeCorrection\" of type \"integer\" in section \"Linear Response\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_MagneticGaugeCorrection",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MainAxis\" of type \"block\" in section \"Utilities::oct-center-geom\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_MainAxis",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MassScaling\" of type \"block\" in section \"Hamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_MassScaling",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MaximumIterBerry\" of type \"integer\" in section \"SCF::Convergence\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_MaximumIterBerry",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MaximumIter\" of type \"integer\" in section \"SCF::Convergence\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_MaximumIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MemoryLimit\" of type \"integer\" in section \"Execution::Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_MemoryLimit",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MeshBlockSize\" of type \"block\" in section \"Execution::Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_MeshBlockSize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MeshOrder\" of type \"integer\" in section \"Execution::Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_MeshOrder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MeshPartitionDir\" of type \"string\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_MeshPartitionDir",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MeshPartitionPackage\" of type \"integer\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_MeshPartitionPackage",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MeshPartitionRead\" of type \"logical\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_MeshPartitionRead",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MeshPartitionStencil\" of type \"integer\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_MeshPartitionStencil",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MeshPartitionVirtualSize\" of type \"integer\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_MeshPartitionVirtualSize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MeshPartitionWrite\" of type \"logical\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_MeshPartitionWrite",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MeshPartition\" of type \"integer\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_MeshPartition",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MeshUseTopology\" of type \"logical\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_MeshUseTopology",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MixField\" of type \"integer\" in section \"SCF::Mixing\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_MixField",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MixingPreconditioner\" of type \"logical\" in section \"SCF::Mixing\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_MixingPreconditioner",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MixingScheme\" of type \"integer\" in section \"SCF::Mixing\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_MixingScheme",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Mixing\" of type \"float\" in section \"SCF::Mixing\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_Mixing",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MixInterval\" of type \"integer\" in section \"SCF::Mixing\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_MixInterval",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MixNumberSteps\" of type \"integer\" in section \"SCF::Mixing\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_MixNumberSteps",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MomentumTransfer\" of type \"block\" in section \"Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_MomentumTransfer",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MoveIons\" of type \"logical\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_MoveIons",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MPIDebugHook\" of type \"logical\" in section \"Execution::Debug\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_MPIDebugHook",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MultigridLevels\" of type \"integer\" in section \"Mesh\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_MultigridLevels",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MultiResolutionArea\" of type \"block\" in section \"Mesh\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_MultiResolutionArea",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"MultiResolutionInterpolationOrder\" of type \"integer\" in section \"Mesh\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_MultiResolutionInterpolationOrder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"NDimModelmb\" of type \"integer\" in section \"States::ModelMB\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_NDimModelmb",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"NFFTCutoff\" of type \"integer\" in section \"Mesh::FFTs\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_NFFTCutoff",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"NFFTGuruInterface\" of type \"logical\" in section \"Mesh::FFTs\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_NFFTGuruInterface",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"NFFTOversampling\" of type \"float\" in section \"Mesh::FFTs\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_NFFTOversampling",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"NFFTPrecompute\" of type \"integer\" in section \"Mesh::FFTs\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_NFFTPrecompute",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"NLOperatorCompactBoundaries\" of type \"logical\" in section \"Execution::Optimization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_NLOperatorCompactBoundaries",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"NParticleModelmb\" of type \"integer\" in section \"States::ModelMB\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_NParticleModelmb",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"NTypeParticleModelmb\" of type \"integer\" in section \"States::ModelMB\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_NTypeParticleModelmb",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Occupations\" of type \"block\" in section \"States\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_Occupations",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTCheckGradient\" of type \"float\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_OCTCheckGradient",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTClassicalTarget\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTClassicalTarget",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTControlFunctionOmegaMax\" of type \"float\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_OCTControlFunctionOmegaMax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTControlFunctionRepresentation\" of type \"integer\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTControlFunctionRepresentation",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTControlFunctionType\" of type \"integer\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTControlFunctionType",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTCurrentFunctional\" of type \"integer\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTCurrentFunctional",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTCurrentWeight\" of type \"float\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_OCTCurrentWeight",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTDelta\" of type \"float\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_OCTDelta",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTDirectStep\" of type \"float\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_OCTDirectStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTDoubleCheck\" of type \"logical\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_OCTDoubleCheck",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTDumpIntermediate\" of type \"logical\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_OCTDumpIntermediate",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTEps\" of type \"float\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_OCTEps",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTEta\" of type \"float\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_OCTEta",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTExcludedStates\" of type \"string\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTExcludedStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTFilter\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTFilter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTFixFluenceTo\" of type \"float\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_OCTFixFluenceTo",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTFixInitialFluence\" of type \"logical\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_OCTFixInitialFluence",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTHarmonicWeight\" of type \"string\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTHarmonicWeight",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTInitialState\" of type \"integer\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTInitialState",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTInitialTransformStates\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTInitialTransformStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTInitialUserdefined\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTInitialUserdefined",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTLaserEnvelope\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTLaserEnvelope",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTLocalTarget\" of type \"string\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTLocalTarget",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTMaxIter\" of type \"integer\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTMaxIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTMomentumDerivatives\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTMomentumDerivatives",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTNumberCheckPoints\" of type \"integer\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTNumberCheckPoints",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTOptimizeHarmonicSpectrum\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTOptimizeHarmonicSpectrum",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTPenalty\" of type \"float\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_OCTPenalty",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTPositionDerivatives\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTPositionDerivatives",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTRandomInitialGuess\" of type \"logical\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_OCTRandomInitialGuess",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTScheme\" of type \"integer\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTScheme",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTSpatialCurrWeight\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTSpatialCurrWeight",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTStartIterCurrTg\" of type \"integer\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTStartIterCurrTg",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTTargetDensityFromState\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTTargetDensityFromState",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTTargetDensity\" of type \"string\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTTargetDensity",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTTargetOperator\" of type \"integer\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTTargetOperator",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTTargetSpin\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTTargetSpin",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTTargetTransformStates\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTTargetTransformStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTTargetUserdefined\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTTargetUserdefined",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTTdTarget\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTTdTarget",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTVelocityDerivatives\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTVelocityDerivatives",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OCTVelocityTarget\" of type \"block\" in section \"Calculation Modes::Optimal Control\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OCTVelocityTarget",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OEPLevel\" of type \"integer\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OEPLevel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OEPMixing\" of type \"float\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_OEPMixing",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OnlyUserDefinedInitialStates\" of type \"logical\" in section \"States\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_OnlyUserDefinedInitialStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OpenCLBenchmark\" of type \"logical\" in section \"Execution::OpenCL\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_OpenCLBenchmark",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OpenCLDevice\" of type \"integer\" in section \"Execution::OpenCL\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OpenCLDevice",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OpenCLPlatform\" of type \"integer\" in section \"Execution::OpenCL\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OpenCLPlatform",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OpenSCADIsovalue\" of type \"float\" in section \"Output\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_OpenSCADIsovalue",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OperateComplexSingle\" of type \"integer\" in section \"Execution::Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OperateComplexSingle",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OperateComplex\" of type \"integer\" in section \"Execution::Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OperateComplex",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OperateDouble\" of type \"integer\" in section \"Execution::Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OperateDouble",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OperateOpenCL\" of type \"integer\" in section \"Execution::Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OperateOpenCL",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OperateSingle\" of type \"integer\" in section \"Execution::Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OperateSingle",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OutputBandsGnuplotMode\" of type \"logical\" in section \"Output\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_OutputBandsGnuplotMode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OutputBandsGraceMode\" of type \"logical\" in section \"Output\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_OutputBandsGraceMode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OutputDuringSCF\" of type \"logical\" in section \"Output\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_OutputDuringSCF",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OutputFormat\" of type \"flag\" in section \"Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OutputFormat",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OutputInterval\" of type \"integer\" in section \"Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OutputInterval",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OutputIterDir\" of type \"string\" in section \"Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OutputIterDir",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OutputMatrixElements\" of type \"flag\" in section \"Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OutputMatrixElements",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OutputMEMultipoles\" of type \"integer\" in section \"Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OutputMEMultipoles",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"OutputWfsNumber\" of type \"string\" in section \"Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_OutputWfsNumber",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Output\" of type \"flag\" in section \"Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_Output",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ParallelizationNumberSlaves\" of type \"integer\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ParallelizationNumberSlaves",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ParallelizationOfDerivatives\" of type \"integer\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ParallelizationOfDerivatives",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ParallelizationPoissonAllNodes\" of type \"logical\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_ParallelizationPoissonAllNodes",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ParDomains\" of type \"integer\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ParDomains",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ParKPoints\" of type \"integer\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ParKPoints",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ParOther\" of type \"integer\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ParOther",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ParStates\" of type \"integer\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ParStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ParticleMass\" of type \"float\" in section \"Hamiltonian\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_ParticleMass",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PartitionPrint\" of type \"logical\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_PartitionPrint",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PCMCalcMethod\" of type \"integer\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PCMCalcMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PCMCalculation\" of type \"logical\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_PCMCalculation",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PCMCavity\" of type \"string\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PCMCavity",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PCMChargeSmearNN\" of type \"integer\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PCMChargeSmearNN",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PCMDynamicEpsilon\" of type \"float\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PCMDynamicEpsilon",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PCMGamessBenchmark\" of type \"logical\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_PCMGamessBenchmark",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PCMQtotTol\" of type \"float\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PCMQtotTol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PCMRadiusScaling\" of type \"float\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PCMRadiusScaling",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PCMRenormCharges\" of type \"logical\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_PCMRenormCharges",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PCMSmearingFactor\" of type \"float\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PCMSmearingFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PCMSpheresOnH\" of type \"logical\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_PCMSpheresOnH",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PCMStaticEpsilon\" of type \"float\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PCMStaticEpsilon",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PCMTessSubdivider\" of type \"integer\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PCMTessSubdivider",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PCMUpdateIter\" of type \"integer\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PCMUpdateIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PCMVdWRadii\" of type \"integer\" in section \"Hamiltonian::PCM\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PCMVdWRadii",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PDBClassical\" of type \"string\" in section \"System::Coordinates\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PDBClassical",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PDBCoordinates\" of type \"string\" in section \"System::Coordinates\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PDBCoordinates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PDBVelocities\" of type \"string\" in section \"System::Velocities\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PDBVelocities",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PeriodicDimensions\" of type \"integer\" in section \"System\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PeriodicDimensions",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_Flux_ARPES_grid\" of type \"logical\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_PES_Flux_ARPES_grid",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_Flux_AvoidAB\" of type \"logical\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_PES_Flux_AvoidAB",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_Flux_BZones\" of type \"block\" in section \"Time-Dependent\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PES_Flux_BZones",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_Flux_DeltaK\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PES_Flux_DeltaK",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_Flux_EnergyGrid\" of type \"block\" in section \"Time-Dependent\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PES_Flux_EnergyGrid",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_Flux_Gpoint_Upsample\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PES_Flux_Gpoint_Upsample",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_Flux_Kmax\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PES_Flux_Kmax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_Flux_Lmax\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PES_Flux_Lmax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_Flux_Lsize\" of type \"block\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PES_Flux_Lsize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_Flux_Offset\" of type \"block\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PES_Flux_Offset",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_Flux_Radius\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PES_Flux_Radius",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_Flux_Shape\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PES_Flux_Shape",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_Flux_StepsPhiK\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PES_Flux_StepsPhiK",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_Flux_StepsPhiR\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PES_Flux_StepsPhiR",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_Flux_StepsThetaK\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PES_Flux_StepsThetaK",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_Flux_StepsThetaR\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PES_Flux_StepsThetaR",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_Flux_UseMemory\" of type \"logical\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_PES_Flux_UseMemory",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_spm_DeltaOmega\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PES_spm_DeltaOmega",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_spm_OmegaMax\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PES_spm_OmegaMax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_spm_points\" of type \"block\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PES_spm_points",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_spm_Radius\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PES_spm_Radius",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_spm_recipe\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PES_spm_recipe",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_spm_StepsPhiR\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PES_spm_StepsPhiR",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PES_spm_StepsThetaR\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PES_spm_StepsThetaR",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PESMask2PEnlargeFactor\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PESMask2PEnlargeFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PESMaskEnlargeFactor\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PESMaskEnlargeFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PESMaskFilterCutOff\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PESMaskFilterCutOff",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PESMaskIncludePsiA\" of type \"logical\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_PESMaskIncludePsiA",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PESMaskMode\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PESMaskMode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PESMaskPlaneWaveProjection\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PESMaskPlaneWaveProjection",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PESMaskShape\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PESMaskShape",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PESMaskSize\" of type \"block\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PESMaskSize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PESMaskSpectEnergyMax\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PESMaskSpectEnergyMax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PESMaskSpectEnergyStep\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PESMaskSpectEnergyStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PESMaskStartTime\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PESMaskStartTime",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PhotoelectronSpectrumOutput\" of type \"flag\" in section \"Utilities::oct-photoelectron_spectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PhotoelectronSpectrumOutput",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PhotoelectronSpectrumResolveStates\" of type \"block\" in section \"Utilities::oct-photoelectron_spectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PhotoelectronSpectrumResolveStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PhotoElectronSpectrum\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PhotoElectronSpectrum",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PNFFTCutoff\" of type \"integer\" in section \"Mesh::FFTs\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PNFFTCutoff",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PNFFTOversampling\" of type \"float\" in section \"Mesh::FFTs\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PNFFTOversampling",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Poisson1DSoftCoulombParam\" of type \"float\" in section \"Hamiltonian::Poisson\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_Poisson1DSoftCoulombParam",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PoissonCutoffRadius\" of type \"float\" in section \"Hamiltonian::Poisson\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PoissonCutoffRadius",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PoissonFFTKernel\" of type \"integer\" in section \"Hamiltonian::Poisson\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PoissonFFTKernel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PoissonSolverBoundaries\" of type \"integer\" in section \"Hamiltonian::Poisson\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PoissonSolverBoundaries",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PoissonSolverISFParallelData\" of type \"logical\" in section \"Hamiltonian::Poisson::ISF\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_PoissonSolverISFParallelData",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PoissonSolverMaxIter\" of type \"integer\" in section \"Hamiltonian::Poisson\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PoissonSolverMaxIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PoissonSolverMaxMultipole\" of type \"integer\" in section \"Hamiltonian::Poisson\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PoissonSolverMaxMultipole",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PoissonSolverMGMaxCycles\" of type \"integer\" in section \"Hamiltonian::Poisson::Multigrid\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PoissonSolverMGMaxCycles",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PoissonSolverMGPostsmoothingSteps\" of type \"integer\" in section \"Hamiltonian::Poisson::Multigrid\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PoissonSolverMGPostsmoothingSteps",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PoissonSolverMGPresmoothingSteps\" of type \"integer\" in section \"Hamiltonian::Poisson::Multigrid\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PoissonSolverMGPresmoothingSteps",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PoissonSolverMGRelaxationFactor\" of type \"float\" in section \"Hamiltonian::Poisson::Multigrid\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PoissonSolverMGRelaxationFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PoissonSolverMGRelaxationMethod\" of type \"integer\" in section \"Hamiltonian::Poisson::Multigrid\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PoissonSolverMGRelaxationMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PoissonSolverMGRestrictionMethod\" of type \"integer\" in section \"Hamiltonian::Poisson::Multigrid\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PoissonSolverMGRestrictionMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PoissonSolverNodes\" of type \"integer\" in section \"Hamiltonian::Poisson\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PoissonSolverNodes",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PoissonSolverThreshold\" of type \"float\" in section \"Hamiltonian::Poisson\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PoissonSolverThreshold",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PoissonSolver\" of type \"integer\" in section \"Hamiltonian::Poisson\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PoissonSolver",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PreconditionerFilterFactor\" of type \"float\" in section \"SCF::Eigensolver\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PreconditionerFilterFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Preconditioner\" of type \"integer\" in section \"SCF::Eigensolver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_Preconditioner",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Preorthogonalization\" of type \"logical\" in section \"Linear Response::Sternheimer\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_Preorthogonalization",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ProfilingAllNodes\" of type \"logical\" in section \"Execution::Optimization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_ProfilingAllNodes",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ProfilingMode\" of type \"integer\" in section \"Execution::Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ProfilingMode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PropagationSpectrumDampFactor\" of type \"float\" in section \"Utilities::oct-propagation_spectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PropagationSpectrumDampFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PropagationSpectrumDampMode\" of type \"integer\" in section \"Utilities::oct-propagation_spectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PropagationSpectrumDampMode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PropagationSpectrumEndTime\" of type \"float\" in section \"Utilities::oct-propagation_spectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PropagationSpectrumEndTime",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PropagationSpectrumEnergyStep\" of type \"float\" in section \"Utilities::oct-propagation_spectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PropagationSpectrumEnergyStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PropagationSpectrumMaxEnergy\" of type \"float\" in section \"Utilities::oct-propagation_spectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PropagationSpectrumMaxEnergy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PropagationSpectrumSigmaDiagonalization\" of type \"logical\" in section \"Utilities::oct-propagation_spectrum\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_PropagationSpectrumSigmaDiagonalization",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PropagationSpectrumStartTime\" of type \"float\" in section \"Utilities::oct-propagation_spectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_PropagationSpectrumStartTime",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PropagationSpectrumTransform\" of type \"integer\" in section \"Utilities::oct-propagation_spectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PropagationSpectrumTransform",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PropagationSpectrumType\" of type \"integer\" in section \"Utilities::oct-propagation_spectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PropagationSpectrumType",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"PseudopotentialSet\" of type \"integer\" in section \"System::Species\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_PseudopotentialSet",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Radius\" of type \"float\" in section \"Mesh::Simulation Box\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_Radius",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"RandomVelocityTemp\" of type \"float\" in section \"System::Velocities\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_RandomVelocityTemp",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"RashbaSpinOrbitCoupling\" of type \"float\" in section \"Hamiltonian\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_RashbaSpinOrbitCoupling",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"RDMConvEner\" of type \"float\" in section \"SCF::RDMFT\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_RDMConvEner",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"RDMTolerance\" of type \"float\" in section \"SCF::RDMFT\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_RDMTolerance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"RecalculateGSDuringEvolution\" of type \"logical\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_RecalculateGSDuringEvolution",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ReducedCoordinates\" of type \"block\" in section \"System::Coordinates\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ReducedCoordinates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"RelativisticCorrection\" of type \"integer\" in section \"Hamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_RelativisticCorrection",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ReportMemory\" of type \"logical\" in section \"Execution::Debug\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_ReportMemory",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ResponseMethod\" of type \"integer\" in section \"Linear Response\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_ResponseMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"RestartFixedOccupations\" of type \"logical\" in section \"States\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_RestartFixedOccupations",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"RestartOptions\" of type \"block\" in section \"Execution::IO\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_RestartOptions",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"RestartReorderOccs\" of type \"logical\" in section \"States\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_RestartReorderOccs",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"RestartWriteInterval\" of type \"integer\" in section \"Execution::IO\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_RestartWriteInterval",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"RestartWrite\" of type \"logical\" in section \"Execution::IO\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_RestartWrite",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"RootSolverAbsTolerance\" of type \"float\" in section \"Math::RootSolver\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_RootSolverAbsTolerance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"RootSolverHavePolynomial\" of type \"logical\" in section \"Math::RootSolver\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_RootSolverHavePolynomial",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"RootSolverMaxIter\" of type \"integer\" in section \"Math::RootSolver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_RootSolverMaxIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"RootSolverRelTolerance\" of type \"float\" in section \"Math::RootSolver\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_RootSolverRelTolerance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"RootSolverWSRadius\" of type \"float\" in section \"Math::RootSolver\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_RootSolverWSRadius",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"RootSolver\" of type \"integer\" in section \"Math::RootSolver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_RootSolver",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ScaLAPACKCompatible\" of type \"logical\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_ScaLAPACKCompatible",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SCDM_EXX\" of type \"logical\" in section \"Hamiltonian\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_SCDM_EXX",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SCDM_verbose\" of type \"logical\" in section \"Hamiltonian\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_SCDM_verbose",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SCDMCutoffRadius\" of type \"float\" in section \"Hamiltonian\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_SCDMCutoffRadius",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SCFCalculateDipole\" of type \"logical\" in section \"SCF\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_SCFCalculateDipole",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SCFCalculateForces\" of type \"logical\" in section \"SCF\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_SCFCalculateForces",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SCFCalculatePartialCharges\" of type \"logical\" in section \"SCF\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_SCFCalculatePartialCharges",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SCFinLCAO\" of type \"logical\" in section \"SCF\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_SCFinLCAO",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SICCorrection\" of type \"integer\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_SICCorrection",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SmearingFunction\" of type \"integer\" in section \"States\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_SmearingFunction",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SmearingMPOrder\" of type \"integer\" in section \"States\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_SmearingMPOrder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Smearing\" of type \"float\" in section \"States\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_Smearing",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SOStrength\" of type \"float\" in section \"Hamiltonian\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_SOStrength",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Spacing\" of type \"float\" in section \"Mesh\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_Spacing",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SPARSKITAbsTolerance\" of type \"float\" in section \"Math::SPARSKIT\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_SPARSKITAbsTolerance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SPARSKITIterOut\" of type \"integer\" in section \"Math::SPARSKIT\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_SPARSKITIterOut",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SPARSKITKrylovSubspaceSize\" of type \"integer\" in section \"Math::SPARSKIT\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_SPARSKITKrylovSubspaceSize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SPARSKITMaxIter\" of type \"integer\" in section \"Math::SPARSKIT\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_SPARSKITMaxIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SPARSKITRelTolerance\" of type \"float\" in section \"Math::SPARSKIT\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_SPARSKITRelTolerance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SPARSKITSolver\" of type \"integer\" in section \"Math::SPARSKIT\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_SPARSKITSolver",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SPARSKITVerboseSolver\" of type \"logical\" in section \"Math::SPARSKIT\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_SPARSKITVerboseSolver",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SpeciesProjectorSphereThreshold\" of type \"float\" in section \"System::Species\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_SpeciesProjectorSphereThreshold",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SpeciesTimeDependent\" of type \"logical\" in section \"System::Species\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_SpeciesTimeDependent",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Species\" of type \"block\" in section \"System::Species\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_Species",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SpectrumMethod\" of type \"integer\" in section \"Utilities::oct-propagation_spectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_SpectrumMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SpectrumSignalNoise\" of type \"float\" in section \"Utilities::oct-propagation_spectrum\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_SpectrumSignalNoise",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SpinComponents\" of type \"integer\" in section \"States\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_SpinComponents",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Splines\" of type \"integer\" in section \"Execution\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_Splines",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"StatesBlockSize\" of type \"integer\" in section \"Execution::Optimization\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_StatesBlockSize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"StatesCLDeviceMemory\" of type \"float\" in section \"Execution::Optimization\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_StatesCLDeviceMemory",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"StatesOrthogonalization\" of type \"integer\" in section \"SCF::Eigensolver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_StatesOrthogonalization",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"StatesPack\" of type \"logical\" in section \"Execution::Optimization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_StatesPack",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"StaticElectricField\" of type \"block\" in section \"Hamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_StaticElectricField",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"StaticMagneticField2DGauge\" of type \"integer\" in section \"Hamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_StaticMagneticField2DGauge",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"StaticMagneticField\" of type \"block\" in section \"Hamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_StaticMagneticField",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"stderr\" of type \"string\" in section \"Execution::IO\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_stderr",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"stdout\" of type \"string\" in section \"Execution::IO\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_stdout",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SubspaceDiagonalization\" of type \"integer\" in section \"SCF::Eigensolver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_SubspaceDiagonalization",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SubSystemCoordinates\" of type \"block\" in section \"System::Subsystems\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_SubSystemCoordinates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SubSystems\" of type \"block\" in section \"System::Subsystems\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_SubSystems",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SymmetriesCompute\" of type \"logical\" in section \"Execution::Symmetries\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_SymmetriesCompute",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SymmetrizeDensity\" of type \"logical\" in section \"States\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_SymmetrizeDensity",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SymmetrizeDynamicalMatrix\" of type \"logical\" in section \"Linear Response::Vibrational Modes\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_SymmetrizeDynamicalMatrix",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"SymmetryBreakDir\" of type \"block\" in section \"Mesh::Simulation Box\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_SymmetryBreakDir",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDDeltaKickTime\" of type \"float\" in section \"Time-Dependent::Response\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_TDDeltaKickTime",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDDeltaStrengthMode\" of type \"integer\" in section \"Time-Dependent::Response\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDDeltaStrengthMode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDDeltaStrength\" of type \"float\" in section \"Time-Dependent::Response\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_TDDeltaStrength",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDDeltaUserDefined\" of type \"string\" in section \"Time-Dependent::Response\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDDeltaUserDefined",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDDynamics\" of type \"integer\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDDynamics",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDEnergyUpdateIter\" of type \"integer\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDEnergyUpdateIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDExcitedStatesToProject\" of type \"block\" in section \"Time-Dependent::TD Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDExcitedStatesToProject",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDExponentialMethod\" of type \"integer\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDExponentialMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDExpOrder\" of type \"integer\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDExpOrder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDExternalFields\" of type \"block\" in section \"Time-Dependent\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDExternalFields",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDFloquetDimension\" of type \"integer\" in section \"Time-Dependent::TD Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDFloquetDimension",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDFloquetFrequency\" of type \"float\" in section \"Time-Dependent::TD Output\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_TDFloquetFrequency",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDFloquetSample\" of type \"integer\" in section \"Time-Dependent::TD Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDFloquetSample",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDFreezeHXC\" of type \"logical\" in section \"Time-Dependent\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_TDFreezeHXC",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDFreezeOrbitals\" of type \"integer\" in section \"Time-Dependent\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDFreezeOrbitals",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDFunctions\" of type \"block\" in section \"Time-Dependent\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDFunctions",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDGlobalForce\" of type \"string\" in section \"Time-Dependent\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDGlobalForce",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDIonicTimeScale\" of type \"float\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_TDIonicTimeScale",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDKickFunction\" of type \"block\" in section \"Time-Dependent::Response\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDKickFunction",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDLanczosTol\" of type \"float\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_TDLanczosTol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDMaxSteps\" of type \"integer\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDMaxSteps",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDMomentumTransfer\" of type \"block\" in section \"Time-Dependent::Response\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDMomentumTransfer",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDMultipoleLmax\" of type \"integer\" in section \"Time-Dependent::TD Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDMultipoleLmax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDOutput\" of type \"flag\" in section \"Time-Dependent::TD Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDOutput",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDPolarizationDirection\" of type \"integer\" in section \"Time-Dependent::Response::Dipole\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDPolarizationDirection",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDPolarizationEquivAxes\" of type \"integer\" in section \"Time-Dependent::Response::Dipole\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDPolarizationEquivAxes",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDPolarizationWprime\" of type \"block\" in section \"Time-Dependent::Response::Dipole\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDPolarizationWprime",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDPolarization\" of type \"block\" in section \"Time-Dependent::Response::Dipole\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDPolarization",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDProjStateStart\" of type \"integer\" in section \"Time-Dependent::TD Output\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDProjStateStart",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDPropagationTime\" of type \"float\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_TDPropagationTime",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDPropagator\" of type \"integer\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDPropagator",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDSCFThreshold\" of type \"float\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_TDSCFThreshold",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDStepsWithSelfConsistency\" of type \"integer\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TDStepsWithSelfConsistency",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TDTimeStep\" of type \"float\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_TDTimeStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TemperatureFunction\" of type \"integer\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TemperatureFunction",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TestMaxBlockSize\" of type \"integer\" in section \"Utilities::oct-test\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TestMaxBlockSize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TestMinBlockSize\" of type \"integer\" in section \"Utilities::oct-test\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TestMinBlockSize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TestMode\" of type \"integer\" in section \"Utilities::oct-test\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TestMode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TestRepetitions\" of type \"integer\" in section \"Utilities::oct-test\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TestRepetitions",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TestType\" of type \"integer\" in section \"Utilities::oct-test\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TestType",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TheoryLevel\" of type \"integer\" in section \"Hamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TheoryLevel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"ThermostatMass\" of type \"float\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_ThermostatMass",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Thermostat\" of type \"integer\" in section \"Time-Dependent::Propagation\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_Thermostat",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TimeZero\" of type \"logical\" in section \"Hamiltonian\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_TimeZero",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TnaddFactor\" of type \"float\" in section \"Hamiltonian::Subsystems\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_TnaddFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TnaddFunctional\" of type \"integer\" in section \"Hamiltonian::Subsystems\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TnaddFunctional",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TnaddPolarized\" of type \"logical\" in section \"Hamiltonian::Subsystems\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_TnaddPolarized",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TotalStates\" of type \"integer\" in section \"States\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TotalStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"TransformStates\" of type \"block\" in section \"States\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_TransformStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"UnitsInput\" of type \"integer\" in section \"Execution::Units\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_UnitsInput",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"UnitsOutput\" of type \"integer\" in section \"Execution::Units\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_UnitsOutput",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"UnitsXYZFiles\" of type \"integer\" in section \"Execution::Units\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_UnitsXYZFiles",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Units\" of type \"integer\" in section \"Execution::Units\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_Units",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"UnoccShowOccStates\" of type \"logical\" in section \"Calculation Modes::Unoccupied States\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_UnoccShowOccStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"UseFineMesh\" of type \"logical\" in section \"Mesh\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_UseFineMesh",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"UserDefinedStates\" of type \"block\" in section \"States\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_UserDefinedStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"VDWCorrection\" of type \"integer\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_VDWCorrection",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"vdWNPoints\" of type \"integer\" in section \"Linear Response::Polarizabilities\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_vdWNPoints",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"VDWSelfConsistent\" of type \"logical\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_VDWSelfConsistent",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Velocities\" of type \"block\" in section \"System::Velocities\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_Velocities",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"VibrationalSpectrumTimeStepFactor\" of type \"integer\" in section \"Utilities::oct-vibrational_spectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_VibrationalSpectrumTimeStepFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"VibrationalSpectrumTime\" of type \"integer\" in section \"Utilities::oct-vibrational_spectrum\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_VibrationalSpectrumTime",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"WatterstromODESolverNSteps\" of type \"integer\" in section \"Math::RootSolver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_WatterstromODESolverNSteps",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"WatterstromODESolver\" of type \"integer\" in section \"Math::RootSolver\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_WatterstromODESolver",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"WorkDir\" of type \"string\" in section \"Execution::IO\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_WorkDir",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Xalpha\" of type \"float\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_Xalpha",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"XCDensityCorrectionCutoff\" of type \"float\" in section \"Hamiltonian::XC::DensityCorrection\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_XCDensityCorrectionCutoff",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"XCDensityCorrectionMinimum\" of type \"logical\" in section \"Hamiltonian::XC::DensityCorrection\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_XCDensityCorrectionMinimum",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"XCDensityCorrectionNormalize\" of type \"logical\" in section \"Hamiltonian::XC::DensityCorrection\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_XCDensityCorrectionNormalize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"XCDensityCorrectionOptimize\" of type \"logical\" in section \"Hamiltonian::XC::DensityCorrection\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_XCDensityCorrectionOptimize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"XCDensityCorrection\" of type \"integer\" in section \"Hamiltonian::XC::DensityCorrection\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_XCDensityCorrection",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"XCFunctional\" of type \"integer\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_XCFunctional",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"XCKernelLRCAlpha\" of type \"float\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_XCKernelLRCAlpha",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"XCKernel\" of type \"integer\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_XCKernel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"XCParallel\" of type \"logical\" in section \"Execution::Parallelization\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_XCParallel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"XCUseGaugeIndependentKED\" of type \"logical\" in section \"Hamiltonian::XC\"",
-      "dtypeStr": "b",
-      "name": "x_octopus_parserlog_XCUseGaugeIndependentKED",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"Xlength\" of type \"float\" in section \"Mesh::Simulation Box\"",
-      "dtypeStr": "f",
-      "name": "x_octopus_parserlog_Xlength",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"XSFCoordinatesAnimStep\" of type \"integer\" in section \"System::Coordinates\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_XSFCoordinatesAnimStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"XSFCoordinates\" of type \"string\" in section \"System::Coordinates\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_XSFCoordinates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"XSFVelocities\" of type \"string\" in section \"System::Velocities\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_XSFVelocities",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"XYZCoordinates\" of type \"string\" in section \"System::Coordinates\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_XYZCoordinates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "Octopus parser log entry \"XYZVelocities\" of type \"string\" in section \"System::Velocities\"",
-      "dtypeStr": "C",
-      "name": "x_octopus_parserlog_XYZVelocities",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_octopus_parserlog"
-      ]
-    }, {
-      "description": "section describing Octopus inputfile parser log output",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_octopus_parserlog",
-      "superNames": [
-        "section_run"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/octopus.nomadmetainfo.json b/gulpparser/nomad_meta_info/octopus.nomadmetainfo.json
deleted file mode 100644
index f96ac1b6e3abfb3976bdc6475f20614f948aa28f..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/octopus.nomadmetainfo.json
+++ /dev/null
@@ -1,39 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the octopus parser, all names are expected to start with x_octopus_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }, {
-      "relativePath": "octopus.autogenerated.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "ion-ion interaction energy",
-      "dtypeStr": "f",
-      "name": "x_octopus_info_energy_ion_ion",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "number of scf iterations to converge calculation",
-      "dtypeStr": "i",
-      "name": "x_octopus_info_scf_converged_iterations",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "octopus svn revision",
-      "dtypeStr": "i",
-      "name": "x_octopus_log_svn_revision",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/onetep.nomadmetainfo.json b/gulpparser/nomad_meta_info/onetep.nomadmetainfo.json
deleted file mode 100644
index 303b5f0479af55c35f750a0820afebf6bef136cb..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/onetep.nomadmetainfo.json
+++ /dev/null
@@ -1,3239 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the EP parser, all names are expected to start with onetep_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "Forces on the atoms as minus gradient of energy_total, including forces' unitary-transformation (rigid body) filtering and including constraints, if present. The derivatives with respect to displacements of the nuclei in the gradient are evaluated according to the coordinate system defined in coordinate_system. In addition, these forces are obtained by filtering out the unitary transformations (translations of the center of mass and rigid rotations of the whole system, when non periodic), atom_forces_raw for the unfiltered counterpart. Furthermore, forces due to constraints like fixed atoms, distances, angles, dihedrals, and so on, are here included (see atom_forces_raw for the unfiltered counterpart).",
-      "dtypeStr": "f",
-      "name": "x_onetep_atom_forces",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "forces",
-      "dtypeStr": "f",
-      "name": "x_onetep_atom_ionforces",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "forces",
-      "dtypeStr": "f",
-      "name": "x_onetep_atom_local_potentialforces",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "forces",
-      "dtypeStr": "f",
-      "name": "x_onetep_atom_nonlocal_potentialforces",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "forces",
-      "dtypeStr": "f",
-      "name": "x_onetep_atom_nonself_forces",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "forces",
-      "dtypeStr": "f",
-      "name": "x_onetep_atom_correction_forces",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Net charge of system",
-      "dtypeStr": "f",
-      "name": "x_onetep_net_charge",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Number of bands",
-      "dtypeStr": "i",
-      "name": "x_onetep_number_of_bands",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "units",
-      "dtypeStr": "C",
-      "name": "x_onetep_units",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_cell"
-      ]
-    }, {
-      "description": "units",
-      "dtypeStr": "C",
-      "name": "x_onetep_units_atom_position",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Number of electrons",
-      "dtypeStr": "f",
-      "name": "x_onetep_number_of_electrons",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]  
-     
-    }, {
-      "description": "Storing atomic positions in fractional coordinates",
-      "dtypeStr": "f",
-      "name": "x_onetep_atom_positions",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "cutoff at iteration 0 of geometry optimisation",
-      "dtypeStr": "C",
-      "name": "x_onetep_basis_set_planewave_cutoff_iteration_0",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Temporary storing plane wave cutoff as string",
-      "dtypeStr": "C",
-      "name": "x_onetep_basis_set_planewave_cutoff",
-      "shape": [],
-      "superNames": [
-        "section_basis_set_cell_dependent"
-      ]
-    }, {
-      "description": "size of standard grid (eV)",
-      "dtypeStr": "f",
-      "name": "x_onetep_size_std_grid",
-      "shape": [],
-      "superNames": [
-        "section_basis_set_cell_dependent"
-      ]
-    }, {
-      "description": "sise of fine grid (1/A)",
-      "dtypeStr": "f",
-      "name": "x_onetep_size_fine_grid",
-      "shape": [],
-      "superNames": [
-        "section_basis_set_cell_dependent"
-      ]
-    }, {
-      "description": "onetep_calculation_time",
-      "dtypeStr": "C",
-      "name": "x_onetep_final_time",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "onetep_calculation_date",
-      "dtypeStr": "C",
-      "name": "x_onetep_final_date",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Simulation cell angle alpha",
-      "dtypeStr": "f",
-      "name": "x_onetep_cell_angle_alpha_optim",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_atom_positions_optim"
-      ]
-    }, {
-      "description": "Simulation cell angle alpha",
-      "dtypeStr": "f",
-      "name": "x_onetep_cell_angle_alpha",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_atom_positions"
-      ]
-    }, {
-      "description": "Simulation cell angle beta",
-      "dtypeStr": "f",
-      "name": "x_onetep_cell_angle_beta_optim",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_atom_positions_optim"
-      ]
-    }, {
-      "description": "Simulation cell angle beta",
-      "dtypeStr": "f",
-      "name": "x_onetep_cell_angle_beta",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_atom_positions"
-      ]
-    }, {
-      "description": "Simulation cell angle gamma",
-      "dtypeStr": "f",
-      "name": "x_onetep_cell_angle_gamma_optim",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_atom_positions_optim"
-      ]
-    }, {
-      "description": "Simulation cell angle gamma",
-      "dtypeStr": "f",
-      "name": "x_onetep_cell_angle_gamma",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_atom_positions"
-      ]
-    }, {
-      "description": "a unit cell edge length",
-      "dtypeStr": "f",
-      "name": "x_onetep_cell_length_a_optim",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_atom_positions_optim"
-      ]
-    }, {
-      "description": "a unit cell edge length",
-      "dtypeStr": "f",
-      "name": "x_onetep_cell_length_a",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_atom_positions"
-      ]
-    }, {
-      "description": "b unit cell edge length",
-      "dtypeStr": "f",
-      "name": "x_onetep_cell_length_b_optim",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_atom_positions_optim"
-      ]
-    }, {
-      "description": "b unit cell edge length",
-      "dtypeStr": "f",
-      "name": "x_onetep_cell_length_b",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_atom_positions"
-      ]
-    }, {
-      "description": "c unit cell edge length",
-      "dtypeStr": "f",
-      "name": "x_onetep_cell_length_c_optim",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_atom_positions_optim"
-      ]
-    }, {
-      "description": "c unit cell edge length",
-      "dtypeStr": "f",
-      "name": "x_onetep_cell_length_c",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_atom_positions"
-      ]
-    }, {
-      "description": "Temporay storage for cell vectors",
-      "dtypeStr": "C",
-      "name": "x_onetep_cell_vector_optim",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_cell_optim"
-      ]
-    }, {
-      "description": "Temporay storage for cell vectors",
-      "dtypeStr": "C",
-      "name": "x_onetep_cell_vector",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_cell"
-      ]
-    }, {
-      "description": "onetep_cell_volume",
-      "dtypeStr": "f",
-      "name": "x_onetep_cell_volume",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Compiler name",
-      "dtypeStr": "C",
-      "name": "x_onetep_compiler",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Fundamental constant data source",
-      "dtypeStr": "C",
-      "name": "x_onetep_constants_reference",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "onetep_Enthalpy",
-      "dtypeStr": "f",
-      "name": "x_onetep_enthalpy",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "onetep_frequency (cm-1)",
-      "dtypeStr": "f",
-      "name": "x_onetep_frequency",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-       "description": "md_forces",
-      "dtypeStr": "f",
-      "name": "x_onetep_improved_energy_total",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]       
-     }, {
-      "description": "onetep_store_t_md_frame",
-      "dtypeStr": "f",
-      "name": "x_onetep_frame_time",
-      "shape": [],
-      "superNames": [
-       "x_onetep_section_SCF_iteration_frame"
-      ]
-    }, {
-      "description": "onetep_store_t_md_frame",
-      "dtypeStr": "f",
-      "name": "x_onetep_frame_time_0",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "fft library name",
-      "dtypeStr": "C",
-      "name": "x_onetep_fft_library",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "onetep_finalisation_time",
-      "dtypeStr": "f",
-      "name": "x_onetep_avarage_time",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "XC functional+weight in onetep convention",
-      "dtypeStr": "C",
-      "name": "x_onetep_functional_and_weight",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "XC functional in onetep convention",
-      "dtypeStr": "C",
-      "name": "x_onetep_functional_name",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_functionals"
-      ]
-    }, {
-      "description": "XC functional definition in onetep convention",
-      "dtypeStr": "C",
-      "name": "x_onetep_functional_type",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_functional_definition"
-      ]
-    }, {
-      "description": "XC functional weight in onetep convention",
-      "dtypeStr": "C",
-      "name": "x_onetep_functional_weight",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_functional_definition"
-      ]
-    }, {
-      "description": "onetep_geom_converged",
-      "dtypeStr": "C",
-      "name": "x_onetep_geom_converged",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]  
-    }, {
-      "description": "onetep_pbc cutoff for effect of open boundary",
-      "dtypeStr": "C",
-      "name": "x_onetep_pbc_cutoff",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]  
-    }, {
-      "description": "Turns on the smeared ion representation for electrostatics calculation. ",
-      "dtypeStr": "C",
-      "name": "x_onetep_is_smearing",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]  
-    }, {
-      "description": "Index for number of iterations in geometry optimisation",
-      "dtypeStr": "f",
-      "name": "x_onetep_geom_iteration_index",
-      "shape": [],
-      "repeats": true,
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Determines optimisation method used",
-      "dtypeStr": "C",
-      "name": "x_onetep_geometry_optim_method",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_geom_optimisation_method"
-      ]
-    }, {
-      "description": "Specifies the estimated average phonon frequency (as an energy) used to initialize the inverse Hessian matrix for geometry optimization. (eV))",
-      "dtypeStr": "f",
-      "name": "geometry_optimization_frequency_tol",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]    
-    }, {
-      "description": "x_onetep_Initialisation_time",
-      "dtypeStr": "f",
-      "name": "x_onetep_total_time",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_onetep_k_path",
-      "shape": [],
-      "superNames": [
-        "section_k_band"
-      ]
-    }, {
-      "description": "Maths library name",
-      "dtypeStr": "C",
-      "name": "x_onetep_maths_library",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Temporary storing atomic positions",
-      "dtypeStr": "C",
-      "name": "x_onetep_optimised_atom_labels",
-      "shape": [
-        "number_of_atoms"
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Storing atomic optimised positions in fractional coordinates",
-      "dtypeStr": "f",
-      "name": "x_onetep_optimised_atom_positions",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "cell vector velocities",
-      "dtypeStr": "f",
-      "name": "x_onetep_velocities_cell_vector",
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Compilation date (string)",
-      "dtypeStr": "C",
-      "name": "x_onetep_program_compilation_date",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Compilation time (string)",
-      "dtypeStr": "C",
-      "name": "x_onetep_program_compilation_time",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Run execution date (string)",
-      "dtypeStr": "C",
-      "name": "x_onetep_program_execution_date",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Run execution start time (string)",
-      "dtypeStr": "C",
-      "name": "x_onetep_program_execution_time",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Energy Threshold store ",
-      "dtypeStr": "f",
-      "name": "x_onetep_energy_threshold_store",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_scf_parameters"
-      ]
-    }, {
-      "description": "Number of maximum iterations steps store",
-      "dtypeStr": "f",
-      "name": "x_onetep_max_iter_store",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_scf_parameters"
-      ]  
-    }, {
-      "description": "Smearing kind",
-      "dtypeStr": "C",
-      "name": "x_onetep_smearing_kind",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_scf_parameters"
-      ]  
-    }, {
-      "description": "Smearing width",
-      "dtypeStr": "f",
-      "name": "x_onetep_smearing_width",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_scf_parameters"
-      ]  
-    }, {
-      "description": "x_onetep_elec_cg_max",
-      "dtypeStr": "f",
-      "name": "x_onetep_elec_cg_max",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_scf_parameters"
-      ] 
-    }, {
-      "description": "x_onetep_elec_force_tol",
-      "dtypeStr": "f",
-      "name": "x_onetep_elec_force_tol",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_scf_parameters"
-      ]   
-    }, {
-      "description": "Relativity treatment in onetep convention",
-      "dtypeStr": "C",
-      "name": "x_onetep_relativity_treatment_scf",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_relativity_treatment"
-      ]
-    }, {
-       "description": "Phonon calculation method",
-      "dtypeStr": "C",
-      "name": "x_onetep_phonon_method",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_phonons"
-      ]
-    }, {
-       "description": "Phonon DFPT solver method",
-      "dtypeStr": "C",
-      "name": "x_onetep_DFPT_solver_method",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_phonons"
-      ]   
-    
-    }, {
-       "description": "Phonon calculation tolerance (eV/A**2)",
-      "dtypeStr": "f",
-      "name": "x_onetep_phonon_tolerance",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_phonons"
-      ]  
-    }, {
-       "description": "Phonon calculation cycles",
-      "dtypeStr": "f",
-      "name": "x_onetep_phonon_cycles",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_phonons"
-      ]  
-    }, {
-       "description": "Phonon band convergence tolerance window",
-      "dtypeStr": "f",
-      "name": "x_onetep_band_tolerance",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_phonons"
-      ]  
-    }, {
-       "description": "Vibration Frequenices (cm-1)",
-      "dtypeStr": "f",
-      "name": "x_onetep_vibrationl_frequencies",
-      "shape": ["len(self.nr_iter)"],
-      "superNames": [
-        "x_onetep_section_vibrational_frequencies"
-      ]
-    }, {
-       "description": "Vibration Frequenices (cm-1)",
-      "dtypeStr": "C",
-      "name": "x_onetep_vibrationl_frequencies_store",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_vibrational_frequencies"
-      ]
-    }, {
-       "description": "Irreducible representation in the Point Group",
-      "dtypeStr": "C",
-      "name": "x_onetep_ir_store",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_vibrational_frequencies"
-      ]
-    }, {
-       "description": "Irreducible representation in the Point Group",
-      "dtypeStr": "C",
-      "name": "x_onetep_ir",
-      "shape": ["len(self.nr_iter)"],
-      "superNames": [
-        "x_onetep_section_vibrational_frequencies"
-      ]
-    }, {
-       "description": "Raman activity (A**4/amu)",
-      "dtypeStr": "f",
-      "name": "x_onetep_raman_activity",
-      "shape": ["len(self.nr_iter)"],
-      "superNames": [
-        "x_onetep_section_vibrational_frequencies"
-      ]
-    }, {
-       "description": "Raman activity (A**4/amu)",
-      "dtypeStr": "C",
-      "name": "x_onetep_raman_active",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_vibrational_frequencies"
-      ]
-    }, {
-       "description": "Number of iterations in phonons",
-      "dtypeStr": "i",
-      "name": "x_onetep_n_iterations_phonons",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_vibrational_frequencies"
-      ]
-    }, {
-       "description": "Raman activity (A**4/amu)",
-      "dtypeStr": "C",
-      "name": "x_onetep_raman_activity_store",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_vibrational_frequencies"
-      ]
-    }, {
-       "description": "IR intensities (D/A)**2/amu",
-      "dtypeStr": "f",
-      "name": "x_onetep_ir_intensity",
-      "shape": ["len(self.nr_iter)"],
-      "superNames": [
-        "x_onetep_section_vibrational_frequencies"
-      ]        
-     }, {
-       "description": "IR intensities (D/A)**2/amu",
-      "dtypeStr": "C",
-      "name": "x_onetep_ir_intensity_store",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_vibrational_frequencies"
-      ]      
-     }, {
-       "description": "Point group of the crystal (Schoenflies notation)",
-      "dtypeStr": "C",
-      "name": "x_onetep_crystal_point_group",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]   
-     }, {
-       "description": "Point space of the crystal",
-      "dtypeStr": "C",
-      "name": "x_onetep_space_group",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]   
-    }, {
-       "description": "nbo_atom kind",
-      "dtypeStr": "C",
-      "name": "x_onetep_nbo_atom_label_store",
-      "shape": [
-         "number_of_atoms"
-            ],
-      "superNames": [
-        "x_onetep_section_nbo_population_analysis"
-      ]        
-    }, {
-       "description": "nbo_atom kind",
-      "dtypeStr": "C",
-      "name": "x_onetep_nbo_atom_labels",
-      "shape": [
-         "number_of_atoms"
-            ],
-      "superNames": [
-        "x_onetep_section_nbo_population_analysis"
-      ]  
-    }, {
-       "description": "nbo_population",
-      "dtypeStr": "f",
-      "name": "x_onetep_total_nbo_population_store",
-      "shape": [
-         "number_of_atoms"
-            ],
-      "superNames": [
-        "x_onetep_section_nbo_population_analysis"
-      ]       
-    }, {
-       "description": "nbo_population",
-      "dtypeStr": "f",
-      "name": "x_onetep_total_nbo_population",
-      "shape": [
-         "number_of_atoms"
-            ],
-      "superNames": [
-        "x_onetep_section_nbo_population_analysis"
-      ]       
-    }, {
-       "description": "nbo_charges",
-      "dtypeStr": "f",
-      "name": "x_onetep_nbo_partial_charge_store",
-      "shape": [
-         "number_of_atoms"
-            ],
-      "superNames": [
-        "x_onetep_section_nbo_population_analysis"
-      ]     
-    }, {
-       "description": "nbo_charges",
-      "dtypeStr": "f",
-      "name": "x_onetep_nbo_partial_charge",
-      "shape": [
-         "number_of_atoms"
-            ],
-      "superNames": [
-        "x_onetep_section_nbo_population_analysis"
-      ]     
-    }, {
-       "description": "nbo_charges",
-      "dtypeStr": "f",
-      "name": "x_onetep_nbo_total_charge",
-      "shape": [
-            ],
-      "superNames": [
-        "x_onetep_section_nbo_population_analysis"
-      ]     
-    }, {
-       "description": "Mulliken_atom_index",
-      "dtypeStr": "C",
-      "name": "x_onetep_mulliken_atom_index",
-      "shape": [
-         "number_of_atoms"
-        ],
-      "superNames": [
-        "x_onetep_section_mulliken_population_analysis"
-      ]   
-    }, {
-       "description": "Mulliken_atom kind",
-      "dtypeStr": "C",
-      "name": "x_onetep_mulliken_atom",
-      "shape": [
-         "number_of_atoms"
-            ],
-      "superNames": [
-        "x_onetep_section_mulliken_population_analysis"
-      ]        
-    }, {
-       "description": "Mulliken_total_contribution",
-      "dtypeStr": "f",
-      "name": "x_onetep_total_orbital",
-      "shape": [
-        "number_of_atoms"
-      ],
-      "superNames": [
-        "x_onetep_section_mulliken_population_analysis"
-      ]     
-    }, {
-       "description": "Mulliken_total_contribution",
-      "dtypeStr": "f",
-      "name": "x_onetep_total_orbital_store",
-      "shape": [
-        "number_of_atoms"
-      ],
-      "superNames": [
-        "x_onetep_section_mulliken_population_analysis"
-      ]   
-    }, {
-       "description": "Mulliken_spin",
-      "dtypeStr": "f",
-      "name": "x_onetep_spin",
-      "shape": [
-         "number_of_atoms"
-      ],
-      "superNames": [
-        "x_onetep_section_mulliken_population_analysis"
-      ]     
-    }, {
-       "description": "Mulliken_spin",
-      "dtypeStr": "f",
-      "name": "x_onetep_spin_store",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_mulliken_population_analysis"
-      ]     
-    }, {
-       "description": "Mulliken_charges",
-      "dtypeStr": "f",
-      "name": "x_onetep_mulliken_charge_store",
-      "shape": [
-         "number_of_atoms"
-        ],
-      "superNames": [
-        "x_onetep_section_mulliken_population_analysis"
-      ]       
-    }, {
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-    }, {
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-      "superNames": [
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-        "x_onetep_section_md"
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-      "superNames": [
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-      "superNames": [
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-      "superNames": [
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-     
-    }, {
-      "description": "ngwf_cg_max_step",
-      "dtypeStr": "i",
-      "name": "x_onetep_ngwf_cg_max_step",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_ngwf_parameters"
-      ]
-    }, {
-      "description": "ngwf_cg_type",
-      "dtypeStr": "C",
-      "name": "x_onetep_ngwf_cg_type",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_ngwf_parameters"
-      ]
-    }, {
-      "description": "ngwf_halo",
-      "dtypeStr": "f",
-      "name": "x_onetep_ngwf_halo",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_ngwf_parameters"
-      ]
-    }, {
-      "description": "x_onetep_ngwf_max_grad",
-      "dtypeStr": "f",
-      "name": "x_onetep_ngwf_max_grad",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_ngwf_parameters"
-      ]
-    }, {
-      "description": "ngwf_threshold_orig",
-      "dtypeStr": "f",
-      "name": "x_onetep_ngwf_threshold_orig",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_ngwf_parameters"
-      ] 
-    }, {
-      "description": "Parameter for dispersion method G06",
-      "dtypeStr": "f",
-      "name": "x_onetep_Parameter_d",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_van_der_Waals_parameters"
-      ]
-    }, {
-      "description": "Parameter for dispersion method OBS",
-      "dtypeStr": "f",
-      "name": "x_onetep_Parameter_LAMBDA",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_van_der_Waals_parameters"
-      ]
-    }, {
-      "description": "Parameter for dispersion method OBS",
-      "dtypeStr": "f",
-      "name": "x_onetep_Parameter_n",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_van_der_Waals_parameters"
-      ]
-    }, {
-      "description": "Parameter for dispersion method G06",
-      "dtypeStr": "f",
-      "name": "x_onetep_Parameter_s6",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_van_der_Waals_parameters"
-      ]
-    
-    }, {
-      "description": "Parameter for dispersion method TS",
-      "dtypeStr": "f",
-      "name": "x_onetep_Parameter_sR",
-      "shape": [],
-      "superNames": [
-        "x_onetep_section_van_der_Waals_parameters"
-      ]
-    }, {
-      "description": "TS coordinate path",
-      "dtypeStr": "f",
-      "name": "x_onetep_ts_coordinate_path",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Energy of reactant",
-      "dtypeStr": "f",
-      "name": "x_onetep_energy_reac",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Energy of product",
-      "dtypeStr": "f",
-      "name": "x_onetep_energy_prod",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Energy of product",
-      "dtypeStr": "f",
-      "name": "x_onetep_geom_optim_energy_total",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Energy of LST max",
-      "dtypeStr": "f",
-      "name": "x_onetep_energy_lst_max",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "location of LST max",
-      "dtypeStr": "f",
-      "name": "x_onetep_location_lst_max",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "barrier from reac",
-      "dtypeStr": "f",
-      "name": "x_onetep_barrier_reac",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "barrier from prod",
-      "dtypeStr": "f",
-      "name": "x_onetep_barrier_prod",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "reaction energy",
-      "dtypeStr": "f",
-      "name": "x_onetep_reaction_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/orca.nomadmetainfo.json b/gulpparser/nomad_meta_info/orca.nomadmetainfo.json
deleted file mode 100644
index 47a581d663901ce7900bd1bf493941194b66a300..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/orca.nomadmetainfo.json
+++ /dev/null
@@ -1,1880 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "Metainfo for the values parsed from a orca file, should start with x_orca_.",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_1_elect_energy_change",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_angular_grid_final",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_angular_grid",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_atom_labels_geo_opt",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_orca_final_geometry"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_atom_labels",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_orca_atom_positions"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_orca_atom_nb_mroc",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_dos"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_orca_atom_nb",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_dos"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_atom_orbital_mroc",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_dos"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_atom_positions_x_geo_opt",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_orca_final_geometry"
-      ],
-      "units": "m"
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_atom_positions_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_orca_atom_positions"
-      ],
-      "units": "m"
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_atom_positions_y_geo_opt",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_orca_final_geometry"
-      ],
-      "units": "m"
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_atom_positions_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_orca_atom_positions"
-      ],
-      "units": "m"
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_atom_positions_z_geo_opt",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_orca_final_geometry"
-      ],
-      "units": "m"
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_atom_positions_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_orca_atom_positions"
-      ],
-      "units": "m"
-    }, {
-      "description": "positions of an atom",
-      "kindStr": "type_section",
-      "name": "x_orca_atom_positions",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_atom_species_mroc",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_dos"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_atom_species",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_dos"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_atomic_orbital_integral_source",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_auxiliary_basis_set_contracted",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_basis_set"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_auxiliary_basis_set",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_basis_set"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_orca_avg_nb_grid_pts_per_atom_final",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_orca_avg_nb_grid_pts_per_atom",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_orca_avg_nb_points_per_batch_final",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_orca_avg_nb_points_per_batch",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_basis_fn_cutoff_final",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_basis_fn_cutoff",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_basis_fn_evaluation",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_basis_set_atom_labels",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_basis_set"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_basis_set_contracted",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_basis_set"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_basis_set",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_basis_set"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_beckes_beta_param",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_Brueckner_orbitals_calc_on_off",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_ccsd_correlation_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_ccsd_final_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_ccsd_t_final_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_ccsd_total_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_ccsdt_aaa_triples_contribution",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_ccsdt_aab_triples_contribution",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_ccsdt_aba_triples_contribution",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_ccsdt_bbb_triples_contribution",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_ccsdt_final_corr_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_ccsdt_total_triples_correction",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_ci_correl_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_ci_deltaE_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_ci_half_s_and_s_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_orca_ci_iteration_nb",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_ci_iteration_time",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_ci_residual_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_ci_total_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_convergence_check_mode",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_convergence_tol_max_residuum",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_coords_choice_name",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_coords_choice",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_correl_functional",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_correlation_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_coulomb_formation",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_orca_coulomb_transformation_dimension_basis",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_coulomb_transformation_type",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_density_evaluation",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_density_matrix_formation",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_diagonalization",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_diis_solution",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_elec_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_energy_change_tol_value",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_energy_change_tolerance",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_energy_change_tol",
-      "repeats": true,
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-      "name": "x_orca_orbital_orthonormalization",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_orbital_transformation",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_oscillator_strength",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_excited_states"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_pair_cutoff",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_perturbative_triple_excitations_on_off",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_population_analysis",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_potential_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_potential_evaluation",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_program_compilation_date",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_program_compilation_time",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "svn revision of the program",
-      "dtypeStr": "C",
-      "name": "x_orca_program_svn",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_program_version",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_radial_grid_type_final",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_radial_grid_type",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_reference_wave_function",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_rms_displacement_tol_value",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_rms_displacement_tol",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_rms_gradient_tol_value",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_rms_gradient_tol",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_scalar_relativistic_method",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_scaling_mp2_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "XC functional",
-      "kindStr": "type_section",
-      "name": "x_orca_section_functionals",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_single_excitations_on_off",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_single_norm_half_ss",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_speed_of_light_used",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_split_rj",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_sum_individual_times",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_t1_diagnostic",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_T_and_T_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_total_charge",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_orca_total_days_time",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_orca_total_hours_time",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_orca_total_mins_time",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_orca_total_nb_batches_final",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_orca_total_nb_batches",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_orca_total_nb_grid_pts_final",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_orca_total_nb_grid_pts",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_orca_total_nb_pairs_included",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_orca_total_secs_time",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_transition_dipole_moment_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_excited_states"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_transition_dipole_moment_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_excited_states"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_transition_dipole_moment_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_excited_states"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_two_elec_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_update_method_name",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_update_method",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_virial_ratio",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_wave_function_correlation_treatment",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_weight_gener_scheme_final",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_weight_gener_scheme",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_xalpha_param",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_xc_functional_evaluation",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_XC_functional_type",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_orca_xc_integration",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_orca_z_vector_calc_on_off",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/phonopy.nomadmetainfo.json b/gulpparser/nomad_meta_info/phonopy.nomadmetainfo.json
deleted file mode 100644
index a572c52d2d6b8e8c89c66fb8a45dbf8cdb9423b8..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/phonopy.nomadmetainfo.json
+++ /dev/null
@@ -1,41 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "Phonopy meta info, not specific to any code",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "Amplitude of the atom diplacement for the phonopy supercell",
-      "dtypeStr": "f",
-      "name": "x_phonopy_displacement",
-      "shape": [],
-      "superNames": [
-        "x_phonopy_input"
-      ],
-      "units": "m"
-    }, {
-      "description": "Information about properties that concern phonopy calculations.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_phonopy_input",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Original cell from which the supercell for the DFT calculations was constructed",
-      "dtypeStr": "r",
-      "name": "x_phonopy_original_system_ref",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Symmetry threshold for the space group identification of the crystal for which the vibrational properties are to be calculated",
-      "dtypeStr": "f",
-      "name": "x_phonopy_symprec",
-      "shape": [],
-      "superNames": [
-        "x_phonopy_input"
-      ],
-      "units": "m"
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/public.nomadmetainfo.json b/gulpparser/nomad_meta_info/public.nomadmetainfo.json
deleted file mode 100644
index 3cc019b24a3b222c3a1d31c74264484a006d1a30..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/public.nomadmetainfo.json
+++ /dev/null
@@ -1,4868 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "Public meta info, not specific to any code",
-  "dependencies": [ {
-    "relativePath": "repository.nomadmetainfo.json"
-  }],
-  "metaInfos": [ {
-      "description": "Information that *in theory* should not affect the results of the calculations (e.g., timing).",
-      "kindStr": "type_abstract_document_content",
-      "name": "accessory_info",
-      "superNames": []
-    }, {
-      "contains": [
-        "calculation_context",
-        "section_stats"
-      ],
-      "description": "Contains information relating to an archive.",
-      "kindStr": "type_section",
-      "name": "archive_context",
-      "superNames": []
-    }, {
-      "description": "unique identifier of an archive.",
-      "dtypeStr": "C",
-      "name": "archive_gid",
-      "superNames": [
-        "archive_context"
-      ]
-    }, {
-      "description": "Atomic number Z of the atom.",
-      "dtypeStr": "i",
-      "name": "atom_atom_number",
-      "shape": [
-        "number_of_sites"
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "concentration of the atom species in a variable composition, by default it should be considered an array of ones. Summing these should give the number_of_sites",
-      "dtypeStr": "f",
-      "name": "atom_concentrations",
-      "shape": [
-        "number_of_atoms"
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Forces acting on the atoms, calculated as minus gradient of energy_free, **without** constraints. The derivatives with respect to displacements of nuclei are evaluated in Cartesian coordinates. The (electronic) energy_free contains the change in (fractional) occupation of the electronic eigenstates, which are accounted for in the derivatives, yielding a truly energy-conserved quantity. These forces may contain unitary transformations (center-of-mass translations and rigid rotations for non-periodic systems) that are normally filtered separately (see atom_forces_free for the filtered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are also considered separately (see atom_forces_free for the filtered counterpart).",
-      "dtypeStr": "f",
-      "name": "atom_forces_free_raw",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "atom_forces_type"
-      ],
-      "units": "N"
-    }, {
-      "description": "Forces acting on the atoms, calculated as minus gradient of energy_free, **including** constraints, if present. The derivatives with respect to displacements of the nuclei are evaluated in Cartesian coordinates. The (electronic) energy_free contains the information on the change in (fractional) occupation of the electronic eigenstates, which are accounted for in the derivatives, yielding a truly energy-conserved quantity. In addition, these forces are obtained by filtering out the unitary transformations (center-of-mass translations and rigid rotations for non-periodic systems, see atom_forces_free_raw for the unfiltered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are included (see atom_forces_free_raw for the unfiltered counterpart).",
-      "dtypeStr": "f",
-      "name": "atom_forces_free",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "atom_forces_type"
-      ],
-      "units": "N"
-    }, {
-      "description": "Forces acting on the atoms, calculated as minus gradient of energy_total, **without** constraints. The derivatives with respect to displacements of the nuclei are evaluated in Cartesian coordinates. These forces may contain unitary transformations (center-of-mass translations and rigid rotations for non-periodic systems) that are normally filtered separately (see atom_forces for the filtered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are also considered separately (see atom_forces for the filtered counterpart).",
-      "dtypeStr": "f",
-      "name": "atom_forces_raw",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "atom_forces_type"
-      ],
-      "units": "N"
-    }, {
-      "description": "Forces acting on the atoms, calculated as minus gradient of energy_total_T0, **without** constraints. The derivatives with respect to displacements of the nuclei are evaluated in Cartesian coordinates. These forces may contain unitary transformations (center-of-mass translations and rigid rotations for non-periodic systems) that are normally filtered separately (see atom_forces_T0 for the filtered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are also considered separately (see atom_forces_T0 for the filtered counterpart).",
-      "dtypeStr": "f",
-      "name": "atom_forces_T0_raw",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "atom_forces_type"
-      ],
-      "units": "N"
-    }, {
-      "description": "Forces acting on the atoms, calculated as minus gradient of energy_total_T0, **including** constraints, if present. The derivatives with respect to displacements of the nuclei are evaluated in Cartesian coordinates. In addition, these forces are obtained by filtering out the unitary transformations (center-of-mass translations and rigid rotations for non-periodic systems, see atom_forces_free_T0_raw for the unfiltered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are also included (see atom_forces_free_T0_raw for the unfiltered counterpart).",
-      "dtypeStr": "f",
-      "name": "atom_forces_T0",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "atom_forces_type"
-      ],
-      "units": "N"
-    }, {
-      "description": "The types of forces acting on the atoms (i.e., minus derivatives of the specific type of energy with respect to the atom position).",
-      "dtypeStr": "f",
-      "kindStr": "type_abstract_document_content",
-      "name": "atom_forces_type",
-      "repeats": true,
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Forces acting on the atoms, calculated as minus gradient of energy_total, **including** constraints, if present. The derivatives with respect to displacements of nuclei are evaluated in Cartesian coordinates. In addition, these forces are obtained by filtering out the unitary transformations (center-of-mass translations and rigid rotations for non-periodic systems, see atom_forces_free_raw for the unfiltered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are included (see atom_forces_raw for the unfiltered counterpart).",
-      "dtypeStr": "f",
-      "name": "atom_forces",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "atom_forces_type"
-      ],
-      "units": "N"
-    }, {
-      "description": "Labels of the atoms. These strings identify the atom kind and conventionally start with the symbol of the atomic species, possibly followed by the atomic number. The same atomic species can be labeled with more than one atom_labels in order to distinguish, e.g., atoms of the same species assigned to different atom-centered basis sets or pseudo-potentials, or simply atoms in different locations in the structure (e.g., bulk and surface). These labels can also be used for *particles* that do not correspond to physical atoms (e.g., ghost atoms in some codes using atom-centered basis sets). This metadata defines a configuration and is therefore required.",
-      "dtypeStr": "C",
-      "name": "atom_labels",
-      "shape": [
-        "number_of_atoms"
-      ],
-      "superNames": [
-        "configuration_core"
-      ]
-    }, {
-      "derived": true,
-      "description": "Atom positions in the primitive cell in reduced units.",
-      "dtypeStr": "f",
-      "name": "atom_positions_primitive",
-      "shape": [
-        "number_of_atoms_primitive",
-        3
-      ],
-      "superNames": [
-        "section_primitive_system"
-      ]
-    }, {
-      "derived": true,
-      "description": "Standardized atom positions in reduced units.",
-      "dtypeStr": "f",
-      "name": "atom_positions_std",
-      "shape": [
-        "number_of_atoms_std",
-        3
-      ],
-      "superNames": [
-        "section_std_system"
-      ]
-    }, {
-      "description": "Positions of all the atoms, in Cartesian coordinates. This metadata defines a configuration and is therefore required. For alloys where concentrations of species are given for each site in the unit cell, it stores the position of the sites.",
-      "dtypeStr": "f",
-      "name": "atom_positions",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "configuration_core"
-      ],
-      "units": "m"
-    }, {
-      "description": "Array containing the set of discrete energy values for the atom-projected density (electronic-energy) of states (DOS).",
-      "dtypeStr": "f",
-      "name": "atom_projected_dos_energies",
-      "shape": [
-        "number_of_atom_projected_dos_values"
-      ],
-      "superNames": [
-        "section_atom_projected_dos"
-      ],
-      "units": "J"
-    }, {
-      "description": "Tuples of $l$ and $m$ values for which atom_projected_dos_values_lm are given. For the quantum number $l$ the conventional meaning of azimuthal quantum number is always adopted. For the integer number $m$, besides the conventional use as magnetic quantum number ($l+1$ integer values from $-l$ to $l$), a set of different conventions is accepted (see the [m_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind). The adopted convention is specified by atom_projected_dos_m_kind.",
-      "dtypeStr": "i",
-      "name": "atom_projected_dos_lm",
-      "shape": [
-        "number_of_lm_atom_projected_dos",
-        2
-      ],
-      "superNames": [
-        "section_atom_projected_dos"
-      ]
-    }, {
-      "description": "String describing what the integer numbers of $m$ in atom_projected_dos_lm mean. The allowed values are listed in the [m_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
-      "dtypeStr": "C",
-      "name": "atom_projected_dos_m_kind",
-      "shape": [],
-      "superNames": [
-        "section_atom_projected_dos"
-      ]
-    }, {
-      "description": "Values correspond to the number of states for a given energy (the set of discrete energy values is given in atom_projected_dos_energies) divided into contributions from each $l,m$ channel for the atom-projected density (electronic-energy) of states. Here, there are as many atom-projected DOS as the number_of_atoms, the list of labels of the atoms and their meanings are in atom_labels.",
-      "dtypeStr": "f",
-      "name": "atom_projected_dos_values_lm",
-      "shape": [
-        "number_of_lm_atom_projected_dos",
-        "number_of_spin_channels",
-        "number_of_atoms",
-        "number_of_atom_projected_dos_values"
-      ],
-      "superNames": [
-        "section_atom_projected_dos"
-      ]
-    }, {
-      "description": "Values correspond to the number of states for a given energy (the set of discrete energy values is given in atom_projected_dos_energies) divided into contributions summed up over all $l$ channels for the atom-projected density (electronic-energy) of states (DOS). Here, there are as many atom-projected DOS as the number_of_atoms, the list of labels of the atoms and their meanings are in atom_labels.",
-      "dtypeStr": "f",
-      "name": "atom_projected_dos_values_total",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_atoms",
-        "number_of_atom_projected_dos_values"
-      ],
-      "superNames": [
-        "section_atom_projected_dos"
-      ]
-    }, {
-      "derived": true,
-      "description": "Species of the atom (normally the atomic number Z, 0 or negative for unidentifed species or particles that are not atoms.",
-      "dtypeStr": "i",
-      "name": "atom_species",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Velocities of the nuclei, defined as the change in Cartesian coordinates of the nuclei with respect to time.",
-      "dtypeStr": "f",
-      "name": "atom_velocities",
-      "repeats": true,
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m/s"
-    }, {
-      "description": "String describing the method used to obtain the electrostatic multipoles (including the electric charge, dipole, etc.) for each atom. Such multipoles require a charge-density partitioning scheme, specified by the value of this metadata. Allowed values are listed in the [atomic_multipole_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/atomic-multipole-kind).",
-      "dtypeStr": "C",
-      "name": "atomic_multipole_kind",
-      "shape": [],
-      "superNames": [
-        "section_atomic_multipoles"
-      ]
-    }, {
-      "description": "Tuples of $l$ and $m$ values for which the atomic multipoles (including the electric charge, dipole, etc.) are given. The method used to obtain the multipoles is specified by atomic_multipole_kind. The meaning of the integer number $l$ is monopole/charge for $l=0$, dipole for $l=1$, quadrupole for $l=2$, etc. The meaning of the integer numbers $m$ is specified by atomic_multipole_m_kind.",
-      "dtypeStr": "i",
-      "name": "atomic_multipole_lm",
-      "shape": [
-        "number_of_lm_atomic_multipoles",
-        2
-      ],
-      "superNames": [
-        "section_atomic_multipoles"
-      ]
-    }, {
-      "description": "String describing the definition for each integer number $m$ in atomic_multipole_lm. Allowed values are listed in the [m_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
-      "dtypeStr": "C",
-      "name": "atomic_multipole_m_kind",
-      "shape": [],
-      "superNames": [
-        "section_atomic_multipoles"
-      ]
-    }, {
-      "description": "Value of the multipoles (including the monopole/charge for $l$ = 0, the dipole for $l$ = 1, etc.) for each atom, calculated as described in atomic_multipole_kind.",
-      "dtypeStr": "f",
-      "name": "atomic_multipole_values",
-      "shape": [
-        "number_of_lm_atomic_multipoles",
-        "number_of_atoms"
-      ],
-      "superNames": [
-        "section_atomic_multipoles"
-      ]
-    }, {
-      "derived": true,
-      "description": "Atomic numbers in the primitive cell.",
-      "dtypeStr": "i",
-      "name": "atomic_numbers_primitive",
-      "shape": [
-        "number_of_atoms_primitive"
-      ],
-      "superNames": [
-        "section_primitive_system"
-      ]
-    }, {
-      "derived": true,
-      "description": "Atomic numbers of the atoms in the standardized cell.",
-      "dtypeStr": "i",
-      "name": "atomic_numbers_std",
-      "shape": [
-        "number_of_atoms_std"
-      ],
-      "superNames": [
-        "section_std_system"
-      ]
-    }, {
-      "derived": true,
-      "description": "$k$-dependent energies of the electronic band segment (electronic band structure) with respect to the top of the valence band. This is a third-order tensor, with one dimension used for the spin channels, one for the $k$ points for each segment, and one for the eigenvalue sequence.",
-      "dtypeStr": "f",
-      "name": "band_energies_normalized",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_normalized_k_points_per_segment",
-        "number_of_normalized_band_segment_eigenvalues"
-      ],
-      "superNames": [
-        "section_k_band_segment_normalized"
-      ],
-      "units": "J"
-    }, {
-      "derived": true,
-      "description": "$k$-dependent or $q$-dependent  energies of the electronic or vibrational band segment (electronic/vibrational band structure). This is a third-order tensor, with one dimension used for the spin channels (1 in case of a vibrational band structure), one for the $k$ or $q$ points for each segment, and one for the eigenvalue sequence.",
-      "dtypeStr": "f",
-      "name": "band_energies",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_k_points_per_segment",
-        "number_of_band_segment_eigenvalues"
-      ],
-      "superNames": [
-        "section_k_band_segment"
-      ],
-      "units": "J"
-    }, {
-      "derived": true,
-      "description": "Fractional coordinates of the $k$ points (in the basis of the reciprocal-lattice vectors) for which the normalized electronic energies are given.",
-      "dtypeStr": "f",
-      "name": "band_k_points_normalized",
-      "shape": [
-        "number_of_normalized_k_points_per_segment",
-        3
-      ],
-      "superNames": [
-        "section_k_band_segment_normalized"
-      ]
-    }, {
-      "description": "Fractional coordinates of the $k$ or $q$ points (in the basis of the reciprocal-lattice vectors) for which the electronic energy are given.",
-      "dtypeStr": "f",
-      "name": "band_k_points",
-      "shape": [
-        "number_of_k_points_per_segment",
-        3
-      ],
-      "superNames": [
-        "section_k_band_segment"
-      ]
-    }, {
-      "derived": true,
-      "description": "Occupation of the $k$-points along the normalized electronic band. The size of the dimensions of this third-order tensor are the same as for the tensor in band_energies.",
-      "dtypeStr": "f",
-      "name": "band_occupations_normalized",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_normalized_k_points_per_segment",
-        "number_of_normalized_band_segment_eigenvalues"
-      ],
-      "superNames": [
-        "section_k_band_segment_normalized"
-      ]
-    }, {
-      "description": "Occupation of the $k$-points along the electronic band. The size of the dimensions of this third-order tensor are the same as for the tensor in band_energies.",
-      "dtypeStr": "f",
-      "name": "band_occupations",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_k_points_per_segment",
-        "number_of_band_segment_eigenvalues"
-      ],
-      "superNames": [
-        "section_k_band_segment"
-      ]
-    }, {
-      "derived": true,
-      "description": "Start and end labels of the points in the segment (one-dimensional pathways) sampled in the $k$-space, using the conventional symbols, e.g., Gamma, K, L. The coordinates (fractional, in the reciprocal space) of the start and end points for each segment are given in band_segm_start_end_normalized",
-      "dtypeStr": "C",
-      "name": "band_segm_labels_normalized",
-      "shape": [
-        2
-      ],
-      "superNames": [
-        "section_k_band_segment_normalized"
-      ]
-    }, {
-      "description": "Start and end labels of the points in the segment (one-dimensional pathways) sampled in the $k$-space or $q$-space, using the conventional symbols, e.g., Gamma, K, L. The coordinates (fractional, in the reciprocal space) of the start and end points for each segment are given in band_segm_start_end",
-      "dtypeStr": "C",
-      "name": "band_segm_labels",
-      "shape": [
-        2
-      ],
-      "superNames": [
-        "section_k_band_segment"
-      ]
-    }, {
-      "derived": true,
-      "description": "Fractional coordinates of the start and end point (in the basis of the reciprocal lattice vectors) of the segment sampled in the $k$ space. The conventional symbols (e.g., Gamma, K, L) of the same points are given in band_segm_labels",
-      "dtypeStr": "f",
-      "name": "band_segm_start_end_normalized",
-      "shape": [
-        2,
-        3
-      ],
-      "superNames": [
-        "section_k_band_segment_normalized"
-      ]
-    }, {
-      "description": "Fractional coordinates of the start and end point (in the basis of the reciprocal lattice vectors) of the segment sampled in the $k$ space. The conventional symbols (e.g., Gamma, K, L) of the same points are given in band_segm_labels",
-      "dtypeStr": "f",
-      "name": "band_segm_start_end",
-      "shape": [
-        2,
-        3
-      ],
-      "superNames": [
-        "section_k_band_segment"
-      ]
-    }, {
-      "description": "String to specify the kind of band structure (either electronic or vibrational).",
-      "dtypeStr": "C",
-      "name": "band_structure_kind",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_k_band"
-      ]
-    }, {
-      "description": "Azimuthal quantum number ($l$) values (of the angular part given by the spherical harmonic $Y_{lm}$) of the atom-centered basis function defined in the current section_basis_set_atom_centered.",
-      "dtypeStr": "i",
-      "name": "basis_set_atom_centered_ls",
-      "shape": [
-        "number_of_kinds_in_basis_set_atom_centered"
-      ],
-      "superNames": [
-        "section_basis_set_atom_centered"
-      ]
-    }, {
-      "description": "Values of the radial function of the different basis function kinds. The values are numerically tabulated on a default 0.01-nm equally spaced grid from 0 to 4 nm. The 5 tabulated values are $r$, $f(r)$, $f'(r)$, $f(r) \\cdot r$, $\\frac{d}{dr}(f(r) \\cdot r)$.",
-      "dtypeStr": "f",
-      "name": "basis_set_atom_centered_radial_functions",
-      "shape": [
-        "number_of_kinds_in_basis_set_atom_centered",
-        401,
-        5
-      ],
-      "superNames": [
-        "section_basis_set_atom_centered"
-      ]
-    }, {
-      "description": "Code-specific, but explicative, base name for the basis set (not unique). Details are explained in the [basis_set_atom_centered_short_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-atom-centered-short-name), this name should not contain the *atom kind* (to simplify the use of a single name for multiple elements).",
-      "dtypeStr": "C",
-      "name": "basis_set_atom_centered_short_name",
-      "shape": [],
-      "superNames": [
-        "section_basis_set_atom_centered"
-      ]
-    }, {
-      "description": "Code-specific, but explicative, base name for the basis set (not unique). This string starts with basis_set_atom_centered_short_name. If the basis set defined in this section_basis_set_atom_centered is not identical to the default definition (stored in a database) of the basis set with the same name stored in a database, then the string is extended by 10 identifiable characters as explained in the [basis_set_atom_centered_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-atom-centered-unique-name). The reason for this procedure is that often atom-centered basis sets are obtained by fine tuning basis sets provided by the code developers or other sources. Each basis sets, which has normally a standard name, often reported in publications, has also several parameters that can be tuned. This metadata tries to keep track of the original basis set and its modifications. This string here defined should not contain the *atom kind* for which this basis set is intended for, in order to simplify the use of a single name for multiple *atom kinds* (see atom_labels for the actual meaning of *atom kind*).",
-      "dtypeStr": "C",
-      "name": "basis_set_atom_centered_unique_name",
-      "shape": [],
-      "superNames": [
-        "section_basis_set_atom_centered"
-      ]
-    }, {
-      "description": "Atomic number (i.e., number of protons) of the atom for which this basis set is constructed (0 means unspecified or a pseudo atom).",
-      "dtypeStr": "i",
-      "name": "basis_set_atom_number",
-      "shape": [],
-      "superNames": [
-        "section_basis_set_atom_centered"
-      ]
-    }, {
-      "description": "A string defining the type of the cell-dependent basis set (i.e., non atom centered such as plane-waves). Allowed values are listed in the [basis_set_cell_dependent_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-cell-dependent-kind).",
-      "dtypeStr": "C",
-      "name": "basis_set_cell_dependent_kind",
-      "repeat": false,
-      "shape": [],
-      "superNames": [
-        "section_basis_set_cell_dependent"
-      ]
-    }, {
-      "description": "A label identifying the cell-dependent basis set (i.e., non atom centered such as plane-waves). Allowed values are listed in the [basis_set_cell_dependent_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-cell-dependent-name).",
-      "dtypeStr": "C",
-      "name": "basis_set_cell_dependent_name",
-      "repeat": false,
-      "shape": [],
-      "superNames": [
-        "section_basis_set_cell_dependent"
-      ]
-    }, {
-      "description": "One of the parts building the basis set of the system (e.g., some atom-centered basis set, plane-waves or both).",
-      "kindStr": "type_abstract_document_content",
-      "name": "basis_set_description",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "String describing the use of the basis set, i.e, if it used for expanding a wave-function or an electron density. Allowed values are listed in the [basis_set_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-kind).",
-      "dtypeStr": "C",
-      "name": "basis_set_kind",
-      "shape": [],
-      "superNames": [
-        "section_basis_set"
-      ]
-    }, {
-      "description": "String identifying the basis set in an unique way. The rules for building this string are specified in the [basis_set_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-name).",
-      "dtypeStr": "C",
-      "name": "basis_set_name",
-      "shape": [],
-      "superNames": [
-        "section_basis_set"
-      ]
-    }, {
-      "description": "Spherical cutoff  in reciprocal space for a plane-wave basis set. It is the energy of the highest plan-ewave ($\\frac{\\hbar^2|k+G|^2}{2m_e}$) included in the basis set. Note that normally this basis set is used for the wavefunctions, and the density would have 4 times the cutoff, but this actually depends on the use of the basis set by the method.",
-      "dtypeStr": "f",
-      "name": "basis_set_planewave_cutoff",
-      "shape": [],
-      "superNames": [
-        "section_basis_set_cell_dependent"
-      ],
-      "units": "J"
-    }, {
-      "description": "Unique string identifying the basis set used for the final wavefunctions calculated with XC_method. It might identify a class of basis sets, often matches one of the strings given in any of basis_set_name.",
-      "dtypeStr": "C",
-      "name": "basis_set",
-      "shape": [],
-      "superNames": [
-        "settings_potential_energy_surface",
-        "settings_numerical_parameter"
-      ]
-    }, {
-      "derived": true,
-      "description": "Identifier for the Bravais lattice in Pearson notation. The first lowercase letter identifies the crystal family and can be one of the following: a (triclinic), b (monoclinic), o (orthorhombic), t (tetragonal), h (hexagonal) or c (cubic). The second uppercase letter identifies the centring and can be one of the following: P (primitive), S (face centred), I (body centred), R (rhombohedral centring) or F (all faces centred).",
-      "dtypeStr": "C",
-      "name": "bravais_lattice",
-      "shape": [],
-      "superNames": [
-        "section_symmetry"
-      ]
-    }, {
-      "contains": [
-        "section_run",
-        "section_stats"
-      ],
-      "description": "Contains information relating to a calculation.",
-      "kindStr": "type_section",
-      "name": "calculation_context",
-      "superNames": []
-    }, {
-      "description": "Contains the nomad uri of a raw the data file connected to the current run. There should be an value for the main_file_uri and all ancillary files.",
-      "dtypeStr": "C",
-      "name": "calculation_file_uri",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "unique identifier of a calculation.",
-      "dtypeStr": "C",
-      "name": "calculation_gid",
-      "superNames": [
-        "calculation_context"
-      ]
-    }, {
-      "derived": true,
-      "description": "String that represents the method used to calculate the energy_current. If the method is perturbative, this string does not describe the starting point method, the latter being referenced to by section_method_to_method_refs. For self-consistent field (SCF) ab initio calculations, for example, this is composed by concatenating XC_method_current and basis_set. See [calculation_method_current wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/calculation-method-current) for the details.",
-      "dtypeStr": "C",
-      "name": "calculation_method_current",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Kind of method in calculation_method_current.\n\nAccepted values are:\n\n- absolute\n- perturbative.",
-      "dtypeStr": "C",
-      "name": "calculation_method_kind",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "derived": true,
-      "description": "String that uniquely represents the method used to calculate energy_total, If the present calculation_method_current is a perturbative method Y that uses method X as starting point, this string is automatically created as X@Y, where X is taken from calculation_method_current and Y from method_to_method_ref. In order to activate this, method_to_method_kind must have the value starting_point (see the [method_to_method_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/method-to-method-kind)).",
-      "dtypeStr": "C",
-      "name": "calculation_method",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "The number of restricted uris in restricted_uri list.",
-      "dtypeStr": "i",
-      "name": "number_of_restricted_uri",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_restricted_uri"
-      ]
-    }, {
-      "description": "The list of nomad uri(s) identifying the restricted info/file corresponding to this calculation",
-      "dtypeStr": "C",
-      "name": "restricted_uri",
-      "repeats": true,
-      "shape": [
-        "number_of_restricted_uri"
-      ],
-      "superNames": [
-        "section_restricted_uri"
-      ]
-    }, {
-      "description": "The reason of restriction for the uri or file. The reason can be 'propriety license', 'open-source redistribution restricted license', 'other license', or 'author restricted'.",
-      "dtypeStr": "C",
-      "name": "restricted_uri_reason",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_restricted_uri"
-      ]
-    }, {
-      "description": "The issue authority is the restriction owner for the uri or file. This can be license owner such as 'VASP' or 'AMBER', 'NOMAD', or the author of the uri. For example the repository user name of the author.",
-      "dtypeStr": "C",
-      "name": "restricted_uri_issue_authority",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_restricted_uri"
-      ]
-    }, {
-      "description": "The deadline date of the restriction for the uri or file. The end date can be in date format string for those restrictions set by authors or NOMAD otherwise it is set to 'unlimited' for the restriction related to license.",
-      "dtypeStr": "C",
-      "name": "restricted_uri_end_date",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_restricted_uri"
-      ]
-    }, {
-      "description": "The type of restriction for the uri or file. The type can be 'any access' or 'license permitted'.",
-      "dtypeStr": "C",
-      "name": "restricted_uri_restriction",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_restricted_uri"
-      ]
-    }, {
-      "description": "The info of the license that is the reason of restriction.",
-      "dtypeStr": "C",
-      "name": "restricted_uri_license",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_restricted_uri"
-      ]
-    }, {
-      "description": "The number of restricted files in restricted_uri_files list.",
-      "dtypeStr": "i",
-      "name": "number_of_restricted_uri_files",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_restricted_uri"
-      ]
-    }, {
-      "description": "The list of files that are subject to restriction. The files are given with their relative paths to the main_file of parsing.",
-      "dtypeStr": "C",
-      "name": "restricted_uri_files",
-      "repeats": true,
-      "shape": [
-        "number_of_restricted_uri_files"
-      ],
-      "superNames": [
-        "section_restricted_uri"
-      ]
-    }, {
-      "description": "repository pid of this calculation",
-      "dtypeStr": "C",
-      "name": "calculation_pid",
-      "shape": [],
-      "superNames": [
-        "section_calculation_info"
-      ]
-    }, {
-      "description": "URL used to reference an externally stored calculation. The kind of relationship between the present and the referenced section_single_configuration_calculation is specified by calculation_to_calculation_kind.",
-      "dtypeStr": "C",
-      "name": "calculation_to_calculation_external_url",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_calculation_to_calculation_refs"
-      ]
-    }, {
-      "description": "String defining the relationship between the referenced section_single_configuration_calculation and the present section_single_configuration_calculation. Valid values are described in the [calculation_to_calculation_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/calculation-to-calculation-kind). Often calculations are connected, for instance, one calculation is a perturbation performed using a self-consistent field (SCF) calculation as starting point, or a simulated system is partitioned in regions with different but connected Hamiltonians (e.g., QM/MM, or a region treated via Kohn-Sham DFT embedded into a region treated via orbital-free DFT). Hence, the need of keeping track of these connected calculations. The referenced calculation is identified via calculation_to_calculation_ref (typically used for a calculation in the same section_run) or calculation_to_calculation_external_url.",
-      "dtypeStr": "C",
-      "name": "calculation_to_calculation_kind",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_calculation_to_calculation_refs"
-      ]
-    }, {
-      "description": "Reference to another calculation. If both this and calculation_to_calculation_external_url are given, then calculation_to_calculation_ref is a local copy of the URL given in calculation_to_calculation_external_url. The kind of relationship between the present and the referenced section_single_configuration_calculation is specified by calculation_to_calculation_kind.",
-      "dtypeStr": "r",
-      "name": "calculation_to_calculation_ref",
-      "referencedSections": [
-        "section_single_configuration_calculation"
-      ],
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_calculation_to_calculation_refs"
-      ]
-    }, {
-      "description": "URL used to reference a folder containing external calculations. The kind of relationship between the present and the referenced section_single_configuration_calculation is specified by calculation_to_folder_kind.",
-      "dtypeStr": "C",
-      "name": "calculation_to_folder_external_url",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_calculation_to_folder_refs"
-      ]
-    }, {
-      "description": "String defining the relationship between the referenced section_single_configuration_calculation and a folder containing calculations.",
-      "dtypeStr": "C",
-      "name": "calculation_to_folder_kind",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_calculation_to_folder_refs"
-      ]
-    }, {
-      "description": "Upload date of the calculation, given as total number of milliseconds is the elapsed since the unix epoch (1 January 1970)",
-      "dtypeStr": "i64",
-      "name": "calculation_upload_date",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_calculation_info"
-      ]
-    }, {
-      "description": "Name of the uploader of this calculation, given as lastamen, firstname",
-      "dtypeStr": "C",
-      "name": "calculation_uploader_name",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_calculation_info"
-      ]
-    }, {
-      "derived": true,
-      "description": "String that specifies the centering, origin and basis vector settings of the 3D space group that defines the symmetry group of the simulated physical system (see section_system). Values are as defined by spglib.",
-      "dtypeStr": "C",
-      "name": "choice",
-      "shape": [],
-      "superNames": [
-        "section_symmetry"
-      ]
-    }, {
-      "description": "Properties defining the current configuration.",
-      "kindStr": "type_abstract_document_content",
-      "name": "configuration_core",
-      "repeats": false,
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Array labeling which of the lattice vectors use periodic boundary conditions. Note for the parser developers: This value is not expected to be given for each section_single_configuration_calculation. It is assumed to be valid from the section_single_configuration_calculation where it is defined for all subsequent section_single_configuration_calculation in section_run, until redefined.",
-      "dtypeStr": "b",
-      "name": "configuration_periodic_dimensions",
-      "repeats": true,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "configuration_core"
-      ]
-    }, {
-      "description": "checksum of the configuration_core, i.e. the geometry of the system. The values are not normalized in any way so equivalent configurations might have different values",
-      "dtypeStr": "C",
-      "name": "configuration_raw_gid",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "A quantity that is preserved during the time propagation (for example, kinetic+potential energy during NVE).",
-      "kindStr": "type_abstract_document_content",
-      "name": "conserved_quantity",
-      "repeats": false,
-      "shape": [],
-      "superNames": []
-    }, {
-      "derived": true,
-      "description": "Name of the crystal system. Can be one of the following: triclinic, monoclinic, orthorhombic, tetragonal, trigonal, hexagonal or cubic.",
-      "dtypeStr": "C",
-      "name": "crystal_system",
-      "shape": [],
-      "superNames": [
-        "section_symmetry"
-      ]
-    }, {
-      "derived": true,
-      "description": "Array containing the set of discrete energy values with respect to the top of the valence band for the density (electronic-energy) of states (DOS). This is the total DOS, see atom_projected_dos_energies and species_projected_dos_energies for partial density of states.",
-      "dtypeStr": "f",
-      "name": "dos_energies_normalized",
-      "shape": [
-        "number_of_dos_values"
-      ],
-      "superNames": [
-        "section_dos"
-      ],
-      "units": "J"
-    }, {
-      "description": "Array containing the set of discrete energy values for the density (electronic-energy or vibrational energy) of states (DOS). This is the total DOS, see atom_projected_dos_energies and species_projected_dos_energies for partial density of states.",
-      "dtypeStr": "f",
-      "name": "dos_energies",
-      "shape": [
-        "number_of_dos_values"
-      ],
-      "superNames": [
-        "section_dos"
-      ],
-      "units": "J"
-    }, {
-      "description": "Stores the Fermi energy of the density of states.",
-      "dtypeStr": "f",
-      "name": "dos_fermi_energy",
-      "shape": [],
-      "superNames": [
-        "section_dos"
-      ]
-    }, {
-      "description": "Integrated density of states (starting at $-\\infty$), pseudo potential calculations should start with the number of core electrons if they cover only the active electrons",
-      "dtypeStr": "f",
-      "name": "dos_integrated_values",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_dos_values"
-      ],
-      "superNames": [
-        "section_dos"
-      ]
-    }, {
-      "description": "String to specify the kind of density of states (either electronic or vibrational).",
-      "dtypeStr": "C",
-      "name": "dos_kind",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_dos"
-      ]
-    }, {
-      "description": "Tuples of $l$ and $m$ values for which dos_values_lm are given. For the quantum number $l$ the conventional meaning of azimuthal quantum number is always adopted. For the integer number $m$, besides the conventional use as magnetic quantum number ($l+1$ integer values from $-l$ to $l$), a set of different conventions is accepted (see the [m_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind). The actual adopted convention is specified by dos_m_kind.",
-      "dtypeStr": "i",
-      "name": "dos_lm",
-      "shape": [
-        "number_of_dos_lms",
-        2
-      ],
-      "superNames": [
-        "section_dos"
-      ]
-    }, {
-      "description": "String describing what the integer numbers of $m$ in dos_lm mean. The allowed values are listed in the [m_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
-      "dtypeStr": "C",
-      "name": "dos_m_kind",
-      "shape": [],
-      "superNames": [
-        "section_dos"
-      ]
-    }, {
-      "description": "Array containing the density (electronic-energy) of states values projected on the various spherical harmonics (integrated on all atoms), see atom_projected_dos_values_lm for atom values.",
-      "dtypeStr": "f",
-      "name": "dos_values_lm",
-      "shape": [
-        "number_of_dos_lms",
-        "number_of_spin_channels",
-        "number_of_atoms",
-        "number_of_dos_values"
-      ],
-      "superNames": [
-        "section_dos"
-      ],
-      "units": "J"
-    }, {
-      "description": "Values (number of states for a given energy divided by the numer of atoms, the set of discrete energy values is given in dos_energies) of density (electronic-energy or vibrational-energy) of states.",
-      "dtypeStr": "f",
-      "name": "dos_values_per_atoms",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_dos_values"
-      ],
-      "superNames": [
-        "section_dos"
-      ]
-    }, {
-      "description": "Values (number of states for a given energy divided by volume, the set of discrete energy values is given in dos_energies) of density (electronic-energy or vibrational-energy) of states.",
-      "dtypeStr": "f",
-      "name": "dos_values_per_unit_volume",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_dos_values"
-      ],
-      "superNames": [
-        "section_dos"
-      ]
-    }, {
-      "description": "Values (number of states for a given energy, the set of discrete energy values is given in dos_energies) of density (electronic-energy or vibrational-energy) of states. This refers to the simulation cell, i.e. integrating over all energies will give the number of electrons in the simulation cell.",
-      "dtypeStr": "f",
-      "name": "dos_values",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_dos_values"
-      ],
-      "superNames": [
-        "section_dos"
-      ]
-    }, {
-      "description": "A short string describing the kind of eigenvalues, as defined in the [eigenvalues_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/eigenvalues-kind).",
-      "dtypeStr": "C",
-      "name": "eigenvalues_kind",
-      "shape": [],
-      "superNames": [
-        "section_eigenvalues"
-      ],
-      "values": {
-        "normal": "all eigenvalues of the Kohn Sham / Fock operator",
-        "partial": "partial eigenvalue spectrum, usually around the HOMO-LOMO. In this case, number_of_eigenvalues only refers to the number of stored eigenvalues, not the full spectrum."
-      }
-    }, {
-      "description": "Multiplicity of the $k$ point (i.e., how many distinct points per cell this expands to after applying all symmetries). This defaults to 1. If expansion is preformed then each point will have weight eigenvalues_kpoints_weights/eigenvalues_kpoints_multiplicity.",
-      "dtypeStr": "f",
-      "name": "eigenvalues_kpoints_multiplicity",
-      "shape": [
-        "number_of_eigenvalues_kpoints"
-      ],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "Weights of the $k$ points (in the basis of the reciprocal lattice vectors) used for the evaluation of the eigenvalues tabulated in eigenvalues_values, should account for symmetry too.",
-      "dtypeStr": "f",
-      "name": "eigenvalues_kpoints_weights",
-      "shape": [
-        "number_of_eigenvalues_kpoints"
-      ],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "Coordinates of the $k$ points (in the basis of the reciprocal lattice vectors) used for the evaluation of the eigenvalues tabulated in eigenvalues_values.",
-      "dtypeStr": "f",
-      "name": "eigenvalues_kpoints",
-      "shape": [
-        "number_of_eigenvalues_kpoints",
-        3
-      ],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "Occupation of the eigenstates. The corresponding eigenvalues (energy) are given in eigenvalues_values. The coordinates in the reciprocal space are defined in eigenvalues_kpoints.",
-      "dtypeStr": "f",
-      "name": "eigenvalues_occupation",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_eigenvalues_kpoints",
-        "number_of_eigenvalues"
-      ],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "Values of the (electronic-energy) eigenvalues. The coordinates of the corresponding eigenstates in the reciprocal space are defined in eigenvalues_kpoints and their occupations are given in eigenvalues_occupation.",
-      "dtypeStr": "f",
-      "name": "eigenvalues_values",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_eigenvalues_kpoints",
-        "number_of_eigenvalues"
-      ],
-      "superNames": [
-        "section_eigenvalues"
-      ],
-      "units": "J"
-    }, {
-      "description": "Electronic kinetic energy as defined in XC_method during the self-consistent field (SCF) iterations.",
-      "dtypeStr": "f",
-      "name": "electronic_kinetic_energy_scf_iteration",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Self-consistent electronic kinetic energy as defined in XC_method.",
-      "dtypeStr": "f",
-      "name": "electronic_kinetic_energy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Non-unique string identifying the used electronic structure method. It is not unique in the sense that two calculations with the same electronic_structure_method string may have not been performed with exactly the same method. The allowed strings are given in the [electronic structure method wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/electronic-structure-method).",
-      "dtypeStr": "C",
-      "name": "electronic_structure_method",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "settings_XC"
-      ]
-    }, {
-      "description": "Is the system embedded into a host geometry?.",
-      "dtypeStr": "b",
-      "name": "embedded_system",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "configuration_core"
-      ]
-    }, {
-      "description": "Correlation (C) energy calculated with the method described in XC_functional.",
-      "dtypeStr": "f",
-      "name": "energy_C",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_type_C"
-      ],
-      "units": "J"
-    }, {
-      "description": "Stores the change of total energy with respect to the previous self-consistent field (SCF) iteration.",
-      "dtypeStr": "f",
-      "name": "energy_change_scf_iteration",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "error_estimate_contribution",
-        "section_scf_iteration",
-        "energy_value"
-      ],
-      "units": "J"
-    }, {
-      "description": "Type of the code-independent total energy (obtained by subtracting a reference energy calculated with the same code), created to be comparable among different codes and numerical settings. Details can be found on the [energy_code_independent wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/energy-code-independent).",
-      "dtypeStr": "C",
-      "name": "energy_code_independent_kind",
-      "shape": [],
-      "superNames": [
-        "section_energy_code_independent"
-      ]
-    }, {
-      "description": "Value of the code-independent total energy (obtained by subtracting a reference energy calculated with the same code). This value is created to be comparable among different codes and numerical settings. Details can be found on the [energy_code_independent wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/energy-code-independent).",
-      "dtypeStr": "f",
-      "name": "energy_code_independent_value",
-      "shape": [],
-      "superNames": [
-        "energy_total_potential",
-        "section_energy_code_independent"
-      ],
-      "units": "J"
-    }, {
-      "description": "A value of an energy component per atom, concurring in defining the total energy per atom.",
-      "kindStr": "type_abstract_document_content",
-      "name": "energy_component_per_atom",
-      "shape": [],
-      "superNames": [
-        "energy_value"
-      ]
-    }, {
-      "description": "A value of an energy component, expected to be an extensive property.",
-      "kindStr": "type_abstract_document_content",
-      "name": "energy_component",
-      "shape": [],
-      "superNames": [
-        "energy_value"
-      ]
-    }, {
-      "description": "Entropy correction to the potential energy to compensate for the change in occupation so that forces at finite T do not need to keep the change of occupation in account. The array lists the values of the entropy correction for each self-consistent field (SCF) iteration. Defined consistently with XC_method.",
-      "dtypeStr": "f",
-      "name": "energy_correction_entropy_scf_iteration",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Entropy correction to the potential energy to compensate for the change in occupation so that forces at finite T do not need to keep the change of occupation in account. Defined consistently with XC_method.",
-      "dtypeStr": "f",
-      "name": "energy_correction_entropy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Correction to the density-density electrostatic energy in the sum of eigenvalues (that uses the mixed density on one side), and the fully consistent density-density electrostatic energy during the self-consistent field (SCF) iterations. Defined consistently with XC_method.",
-      "dtypeStr": "f",
-      "name": "energy_correction_hartree_scf_iteration",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Correction to the density-density electrostatic energy in the sum of eigenvalues (that uses the mixed density on one side), and the fully consistent density-density electrostatic energy. Defined consistently with XC_method.",
-      "dtypeStr": "f",
-      "name": "energy_correction_hartree",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Value of the energy calculated with calculation_method_current. energy_current is equal to energy_total for non-perturbative methods. For perturbative methods, energy_current is equal to the correction: energy_total minus energy_total of the calculation_to_calculation_ref with calculation_to_calculation_kind = starting_point (see the [method_to_method_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/method-to-method-kind)). See also [energy_current wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/energy-current).",
-      "dtypeStr": "f",
-      "name": "energy_current",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_total_potential",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Total electrostatic energy (nuclei + electrons) during each self-consistent field (SCF) iteration.",
-      "dtypeStr": "f",
-      "name": "energy_electrostatic_scf_iteration",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Total electrostatic energy (nuclei + electrons), defined consistently with calculation_method.",
-      "dtypeStr": "f",
-      "name": "energy_electrostatic",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Free energy per atom (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with XC_method during the self-consistent field (SCF) iterations.",
-      "dtypeStr": "f",
-      "name": "energy_free_per_atom_scf_iteration",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component_per_atom",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "derived": true,
-      "description": "Free energy per atom (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with XC_method.",
-      "dtypeStr": "f",
-      "name": "energy_free_per_atom",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component_per_atom",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Free energy (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with the method described in XC_method during the self-consistent field (SCF) iterations.",
-      "dtypeStr": "f",
-      "name": "energy_free_scf_iteration",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_total_potential",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Free energy (nuclei + electrons) (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with the method described in XC_method.",
-      "dtypeStr": "f",
-      "name": "energy_free",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_total_potential",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Error in the Hartree (electrostatic) potential energy during each self-consistent field (SCF) iteration. Defined consistently with XC_method.",
-      "dtypeStr": "f",
-      "name": "energy_hartree_error_scf_iteration",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "error_estimate_contribution",
-        "section_scf_iteration",
-        "energy_value"
-      ],
-      "units": "J"
-    }, {
-      "description": "Error in the Hartree (electrostatic) potential energy. Defined consistently with XC_method.",
-      "dtypeStr": "f",
-      "name": "energy_hartree_error",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "error_estimate_contribution",
-        "energy_value",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Scaled exact-exchange energy that depends on the mixing parameter of the functional. For example in hybrid functionals, the exchange energy is given as a linear combination of exact-energy and exchange energy of an approximate DFT functional; the exact exchange energy multiplied by the mixing coefficient of the hybrid functional would be stored in this metadata. Defined consistently with XC_method.",
-      "dtypeStr": "f",
-      "name": "energy_hartree_fock_X_scaled",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Converged exact-exchange (Hartree-Fock) energy. Defined consistently with XC_method.",
-      "dtypeStr": "f",
-      "name": "energy_hartree_fock_X",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_type_X"
-      ],
-      "units": "J"
-    }, {
-      "description": "Value of the energy calculated with the method calculation_method_current. Depending on calculation_method_kind it might be a total energy or only a correction.",
-      "dtypeStr": "f",
-      "name": "energy_method_current",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "derived": true,
-      "description": "Value of the energy per atom, where the energy is defined as the sum of the eigenvalues of the Hamiltonian matrix given by XC_method, during each self-consistent field (SCF) iteration.",
-      "dtypeStr": "f",
-      "name": "energy_sum_eigenvalues_per_atom_scf_iteration",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component_per_atom",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "derived": true,
-      "description": "Value of the energy per atom, where the energy is defined as the sum of the eigenvalues of the Hamiltonian matrix given by XC_method.",
-      "dtypeStr": "f",
-      "name": "energy_sum_eigenvalues_per_atom",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component_per_atom",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Sum of the eigenvalues of the Hamiltonian matrix defined by XC_method, during each self-consistent field (SCF) iteration.",
-      "dtypeStr": "f",
-      "name": "energy_sum_eigenvalues_scf_iteration",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Sum of the eigenvalues of the Hamiltonian matrix defined by XC_method.",
-      "dtypeStr": "f",
-      "name": "energy_sum_eigenvalues",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Value of the total energy per atom, calculated with the method described in XC_method and extrapolated to $T=0$, based on a free-electron gas argument.",
-      "dtypeStr": "f",
-      "name": "energy_T0_per_atom",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_total_potential_per_atom",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "A value of the total potential energy per atom. Note that a direct comparison may not be possible because of a difference in the methods for computing total energies and numerical implementations of various codes might leads to different energy zeros (see section_energy_code_independent for a code-independent definition of the energy).",
-      "kindStr": "type_abstract_document_content",
-      "name": "energy_total_potential_per_atom",
-      "shape": [],
-      "superNames": [
-        "energy_component"
-      ]
-    }, {
-      "description": "A value of the total potential energy. Note that a direct comparison may not be possible because of a difference in the methods for computing total energies and numerical implementations of various codes might leads to different energy zeros (see section_energy_code_independent for a code-independent definition of the energy).",
-      "kindStr": "type_abstract_document_content",
-      "name": "energy_total_potential",
-      "shape": [],
-      "superNames": [
-        "energy_component"
-      ]
-    }, {
-      "description": "Value of the total electronic energy calculated with the method described in XC_method during each self-consistent field (SCF) iteration.",
-      "dtypeStr": "f",
-      "name": "energy_total_scf_iteration",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_total_potential",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Value of the total energy, calculated with the method described in XC_method per atom extrapolated to $T=0$, based on a free-electron gas argument, during each self-consistent field (SCF) iteration.",
-      "dtypeStr": "f",
-      "name": "energy_total_T0_per_atom_scf_iteration",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_total_potential_per_atom",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "derived": true,
-      "description": "Value of the total energy, calculated with the method described in XC_method per atom extrapolated to $T=0$, based on a free-electron gas argument.",
-      "dtypeStr": "f",
-      "name": "energy_total_T0_per_atom",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_total_potential_per_atom",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Value of the total energy (or equivalently free energy), calculated with the method described in XC_method and extrapolated to $T=0$, based on a free-electron gas argument, during each self-consistent field (SCF) iteration.",
-      "dtypeStr": "f",
-      "name": "energy_total_T0_scf_iteration",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_total_potential",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Value of the total energy (or equivalently free energy), calculated with the method described in XC_method and extrapolated to $T=0$, based on a free-electron gas argument.",
-      "dtypeStr": "f",
-      "name": "energy_total_T0",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_total_potential",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Value of the total energy, calculated with the method described in XC_method and extrapolated to $T=0$, based on a free-electron gas argument.",
-      "dtypeStr": "f",
-      "name": "energy_total",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_total_potential",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "This metadata stores the correlation (C) energy.",
-      "dtypeStr": "f",
-      "kindStr": "type_abstract_document_content",
-      "name": "energy_type_C",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "This metadata stores an energy used as reference point.",
-      "dtypeStr": "f",
-      "kindStr": "type_abstract_document_content",
-      "name": "energy_type_reference",
-      "shape": [],
-      "superNames": [
-        "energy_value"
-      ],
-      "units": "J"
-    }, {
-      "description": "This metadata stores the converged van der Waals energy.",
-      "dtypeStr": "f",
-      "kindStr": "type_abstract_document_content",
-      "name": "energy_type_van_der_Waals",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "This metadata stores the exchange-correlation (XC) energy.",
-      "dtypeStr": "f",
-      "kindStr": "type_abstract_document_content",
-      "name": "energy_type_XC",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "This metadata stores the exchange (X) energy.",
-      "dtypeStr": "f",
-      "kindStr": "type_abstract_document_content",
-      "name": "energy_type_X",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "This metadata stores an energy value.",
-      "kindStr": "type_abstract_document_content",
-      "name": "energy_value",
-      "shape": [],
-      "superNames": []
-    }, {
-      "description": "Method used to compute van der Waals energy stored in energy_van_der_Waals_value. This metadata is used when more than one van der Waals method is applied in the same *single configuration calculation* (see section_single_configuration_calculation). The method used for van der Waals  (the one consistent with energy_current and, e.g., for evaluating the forces for a relaxation or dynamics) is defined in settings_van_der_Waals.",
-      "dtypeStr": "C",
-      "name": "energy_van_der_Waals_kind",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_energy_van_der_Waals"
-      ]
-    }, {
-      "description": "Value of van der Waals energy, calculated with the method defined in energy_van_der_Waals_kind. This metadata is used when more than one van der Waals method is applied in the same *single configuration calculation* (see section_single_configuration_calculation). The value of the van der Waals energy consistent with energy_current and used, e.g., for evaluating the forces for a relaxation or dynamics, is given in energy_van_der_Waals and defined in settings_van_der_Waals.",
-      "dtypeStr": "f",
-      "name": "energy_van_der_Waals_value",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_energy_van_der_Waals",
-        "energy_type_van_der_Waals"
-      ],
-      "units": "J"
-    }, {
-      "description": "Value for the converged van der Waals energy calculated using the method described in van_der_Waals_method, and used in energy_current. This is the van der Waals method consistent with, e.g., forces used for relaxation or dynamics. Alternative methods are listed in section_energy_van_der_Waals.",
-      "dtypeStr": "f",
-      "name": "energy_van_der_Waals",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_type_van_der_Waals"
-      ],
-      "units": "J"
-    }, {
-      "description": "Value of the exchange-correlation (XC) energy calculated with the functional stored in XC_functional.",
-      "dtypeStr": "f",
-      "name": "energy_XC_functional",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_type_XC"
-      ],
-      "units": "J"
-    }, {
-      "description": "Value for exchange-correlation (XC) potential energy: the integral of the first order derivative of the functional stored in XC_functional (integral of v_xc*electron_density), i.e., the component of XC that is in the sum of the eigenvalues. Values are given for each self-consistent field (SCF) iteration (i.e., not the converged value, the latter being stored in energy_XC_potential).",
-      "dtypeStr": "f",
-      "name": "energy_XC_potential_scf_iteration",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Value of the exchange-correlation (XC) potential energy: the integral of the first order derivative of the functional stored in XC_functional (integral of v_xc*electron_density), i.e., the component of XC that is in the sum of the eigenvalues. Value associated with the configuration, should be the most converged value.",
-      "dtypeStr": "f",
-      "name": "energy_XC_potential",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Value for exchange-correlation (XC) energy obtained during each self-consistent field (SCF) iteration, using the method described in XC_method.",
-      "dtypeStr": "f",
-      "name": "energy_XC_scf_iteration",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Value of the exchange-correlation (XC) energy calculated with the method described in XC_method.",
-      "dtypeStr": "f",
-      "name": "energy_XC",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_type_XC"
-      ],
-      "units": "J"
-    }, {
-      "description": "Value fo the exchange (X) energy calculated with the method described in XC_method.",
-      "dtypeStr": "f",
-      "name": "energy_X",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_type_X"
-      ],
-      "units": "J"
-    }, {
-      "description": "Value for the converged zero-point vibrations energy calculated using the method described in zero_point_method , and used in energy_current .",
-      "dtypeStr": "f",
-      "name": "energy_zero_point",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ],
-      "unit": "J"
-    }, {
-      "description": "Kind of sampled ensemble stored in section_frame_sequence; valid values are defined in [ensemble_type wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/ensemble-type).",
-      "dtypeStr": "C",
-      "name": "ensemble_type",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]
-    }, {
-      "derived": true,
-      "description": "Gives a mapping table of atoms to symmetrically independent atoms in the original cell. This is used to find symmetrically equivalent atoms.",
-      "dtypeStr": "i",
-      "name": "equivalent_atoms_original",
-      "shape": [
-        "number_of_atoms"
-      ],
-      "superNames": [
-        "section_original_system"
-      ]
-    }, {
-      "derived": true,
-      "description": "Gives a mapping table of atoms to symmetrically independent atoms in the primitive cell. This is used to find symmetrically equivalent atoms.",
-      "dtypeStr": "i",
-      "name": "equivalent_atoms_primitive",
-      "shape": [
-        "number_of_atoms_primitive"
-      ],
-      "superNames": [
-        "section_primitive_system"
-      ]
-    }, {
-      "derived": true,
-      "description": "Gives a mapping table of atoms to symmetrically independent atoms in the standardized cell. This is used to find symmetrically equivalent atoms.",
-      "dtypeStr": "i",
-      "name": "equivalent_atoms_std",
-      "shape": [
-        "number_of_atoms_std"
-      ],
-      "superNames": [
-        "section_std_system"
-      ]
-    }, {
-      "description": "An estimate of a partial quantity contributing to the error for a given quantity.",
-      "kindStr": "type_abstract_document_content",
-      "name": "error_estimate_contribution",
-      "repeats": false,
-      "shape": [],
-      "superNames": []
-    }, {
-      "description": "An estimate of the error on the converged (final) value.",
-      "kindStr": "type_abstract_document_content",
-      "name": "error_estimate",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "error_estimate_contribution"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the frame_sequence_conserved_quantity values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "frame_sequence_conserved_quantity_frames",
-      "shape": [
-        "number_of_conserved_quantity_evaluations_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "derived": true,
-      "description": "Average value of energy-like frame_sequence_conserved_quantity, and its standard deviation, over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
-      "dtypeStr": "f",
-      "name": "frame_sequence_conserved_quantity_stats",
-      "shape": [
-        2
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ],
-      "units": "J"
-    }, {
-      "description": "Array containing the values of a quantity that should be conserved,  along a sequence of frames (i.e., a trajectory). A frame is one section_single_configuration_calculation), for example the total energy in the NVE ensemble. If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_conserved_quantity_frames.",
-      "dtypeStr": "f",
-      "name": "frame_sequence_conserved_quantity",
-      "shape": [
-        "number_of_conserved_quantity_evaluations_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ],
-      "units": "J"
-    }, {
-      "description": "Type of continuation that has been performed from the previous sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation), upon restart.",
-      "dtypeStr": "C",
-      "name": "frame_sequence_continuation_kind",
-      "referencedSections": [
-        "section_frame_sequence"
-      ],
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ],
-      "values": {
-        "all": "Restart everything, including, e.g., thermostats, etc.",
-        "pos": "Position of atom and cell only",
-        "pos_vel": "Restart atom positions, cells and velocities"
-      }
-    }, {
-      "description": "If the energy, forces, and other quantities for the frames (a frame is one section_single_configuration_calculation) in  section_frame_sequence are obtained by calling a different code than the code that drives the sequence (e.g., a wrapper that drives a molecular dynamics, Monte Carlo, geometry optimization and calls an electronic-structure code for energy and forces for each configuration), this metadata holds the reference to where the section_single_configuration_calculation for each frame are located. The format for this reference is described in the [frame_sequence_external_url wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/frame-sequence-external-url).",
-      "dtypeStr": "C",
-      "name": "frame_sequence_external_url",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices referring to the frames of frame_sequence_kinetic_energy. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "frame_sequence_kinetic_energy_frames",
-      "shape": [
-        "number_of_kinetic_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "derived": true,
-      "description": "Average kinetic energy and its standard deviation over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
-      "dtypeStr": "f",
-      "name": "frame_sequence_kinetic_energy_stats",
-      "shape": [
-        2
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ],
-      "units": "J"
-    }, {
-      "description": "Array containing the values of the kinetic energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_kinetic_energy_frames.",
-      "dtypeStr": "f",
-      "name": "frame_sequence_kinetic_energy",
-      "shape": [
-        "number_of_kinetic_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ],
-      "units": "J"
-    }, {
-      "description": "Reference from each frame (a frame is one section_single_configuration_calculation) in this section_frame_sequence to the corresponding section_single_configuration_calculation. Each section_frame_sequence binds a collection of section_single_configuration_calculation, because they all belong to, e.g., a molecular dynamics trajectory, or geometry optimization. The full information for each frame is stored in section_single_configuration_calculation and this metadata establishes the link for each frame.",
-      "dtypeStr": "r",
-      "name": "frame_sequence_local_frames_ref",
-      "referencedSections": [
-        "section_single_configuration_calculation"
-      ],
-      "shape": [
-        "number_of_frames_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices referring to the frames of frame_sequence_potential_energy. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "frame_sequence_potential_energy_frames",
-      "shape": [
-        "number_of_potential_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "derived": true,
-      "description": "Average potential energy and its standard deviation over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
-      "dtypeStr": "f",
-      "name": "frame_sequence_potential_energy_stats",
-      "shape": [
-        2
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ],
-      "units": "J"
-    }, {
-      "description": "Array containing the value of the potential energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). This is equal to energy_total of the corresponding section_single_configuration_calculation and repeated here in a summary array for easier access. If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_potential_energy_frames.",
-      "dtypeStr": "f",
-      "name": "frame_sequence_potential_energy",
-      "shape": [
-        "number_of_potential_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ],
-      "units": "J"
-    }, {
-      "description": "Array containing the strictly increasing indices referring to the frames of frame_sequence_pressure. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "frame_sequence_pressure_frames",
-      "shape": [
-        "number_of_pressure_evaluations_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "derived": true,
-      "description": "Average pressure (one third of the trace of the stress tensor) and standard deviation over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
-      "dtypeStr": "f",
-      "name": "frame_sequence_pressure_stats",
-      "shape": [
-        2
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ],
-      "units": "Pa"
-    }, {
-      "description": "Array containing the values of the pressure (one third of the trace of the stress tensor) along this sequence of frames (a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_pressure_frames.",
-      "dtypeStr": "f",
-      "name": "frame_sequence_pressure",
-      "shape": [
-        "number_of_pressure_evaluations_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ],
-      "units": "Pa"
-    }, {
-      "description": "Array containing the strictly increasing indices referring to the frames of frame_sequence_temperature. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "frame_sequence_temperature_frames",
-      "shape": [
-        "number_of_temperatures_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "derived": true,
-      "description": "Average temperature and its standard deviation over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
-      "dtypeStr": "f",
-      "name": "frame_sequence_temperature_stats",
-      "shape": [
-        2
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ],
-      "units": "K"
-    }, {
-      "description": "Array containing the values of the instantaneous temperature (a quantity, proportional to frame_sequence_kinetic_energy, whose ensemble average equals the thermodynamic temperature) along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_temperature_frames.",
-      "dtypeStr": "f",
-      "name": "frame_sequence_temperature",
-      "shape": [
-        "number_of_temperatures_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ],
-      "units": "K"
-    }, {
-      "description": "Time along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). Time start is arbitrary, but when a sequence is a continuation of another time should be continued too.",
-      "dtypeStr": "f",
-      "name": "frame_sequence_time",
-      "shape": [
-        "number_of_frames_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ],
-      "units": "s"
-    }, {
-      "description": "Reference from the present section_frame_sequence to the section_sampling_method, that defines the parameters used in this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
-      "dtypeStr": "r",
-      "name": "frame_sequence_to_sampling_ref",
-      "referencedSections": [
-        "section_sampling_method"
-      ],
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices referring to the frames of frame_sequence_user_quantity. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "frame_sequence_user_quantity_frames",
-      "shape": [
-        "number_of_user_quantity_evaluations_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence_user_quantity"
-      ]
-    }, {
-      "description": "Descriptive name of a user-defined quantity, sampled along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). Dedicated metadata are created for the conserved energy-like quantity (frame_sequence_conserved_quantity), the kinetic and potential energies (frame_sequence_kinetic_energy and frame_sequence_potential_energy), the instantaneous temperature (frame_sequence_temperature) and pressure (frame_sequence_pressure). This metadata should be used for other quantities that are monitored along a sequence of frames.",
-      "dtypeStr": "C",
-      "name": "frame_sequence_user_quantity_name",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence_user_quantity"
-      ]
-    }, {
-      "derived": true,
-      "description": "Average of frame_sequence_user_quantity and its standard deviation in this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
-      "dtypeStr": "f",
-      "name": "frame_sequence_user_quantity_stats",
-      "shape": [
-        2,
-        "number_of_frame_sequence_user_quantity_components"
-      ],
-      "superNames": [
-        "section_frame_sequence_user_quantity"
-      ]
-    }, {
-      "description": "Array containing the values of the user-defined quantity defined in frame_sequence_user_quantity_name, evaluated along this sequence of frames (i.e., trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_kinetic_energy_frames. If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_kinetic_energy_frames.",
-      "dtypeStr": "f",
-      "name": "frame_sequence_user_quantity",
-      "shape": [
-        "number_of_user_quantity_evaluations_in_sequence",
-        "number_of_frame_sequence_user_quantity_components"
-      ],
-      "superNames": [
-        "section_frame_sequence_user_quantity"
-      ]
-    }, {
-      "description": "contraction coefficients $c_{i j}$ defining the contracted basis functions with respect to *normalized* primitive Gaussian functions. They define the Gaussian basis functions as described in section_gaussian_basis_group.",
-      "dtypeStr": "f",
-      "name": "gaussian_basis_group_contractions",
-      "shape": [
-        "number_of_gaussian_basis_group_contractions",
-        "number_of_gaussian_basis_group_exponents"
-      ],
-      "superNames": [
-        "section_gaussian_basis_group"
-      ]
-    }, {
-      "description": "Exponents $\\alpha_j$ of the Gaussian functions defining this basis set $exp(-\\alpha_j r^2)$. One should be careful about the units of the coefficients.",
-      "dtypeStr": "f",
-      "name": "gaussian_basis_group_exponents",
-      "shape": [
-        "number_of_gaussian_basis_group_exponents"
-      ],
-      "superNames": [
-        "section_gaussian_basis_group"
-      ],
-      "units": "1/m^2"
-    }, {
-      "description": "Azimuthal quantum number ($l$) values (of the angular part given by the spherical harmonic $Y_{l m}$ of the various contracted basis functions).",
-      "dtypeStr": "f",
-      "name": "gaussian_basis_group_ls",
-      "shape": [
-        "number_of_gaussian_basis_group_contractions"
-      ],
-      "superNames": [
-        "section_gaussian_basis_group"
-      ]
-    }, {
-      "description": "Arrays specify whether a geometry optimization is converged.",
-      "dtypeStr": "b",
-      "name": "geometry_optimization_converged",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Value of threshold for the energy_total change between two geometry optimization steps, as convergence criterion of the geometry_optimization_method. A geometry optimization is considered converged when the energy_total change between two geometry optimization steps is below the threshold (possibly in combination with other criteria)",
-      "dtypeStr": "f",
-      "name": "geometry_optimization_energy_change",
-      "shape": [],
-      "superNames": [
-        "settings_geometry_optimization"
-      ],
-      "units": "J"
-    }, {
-      "description": "Value of threshold for the displacement of the nuclei between two geometry optimization steps as convergence criterion of the geometry_optimization_method. A geometry optimization is considered converged when the maximum among the displacements of the nuclei between two geometry optimization steps is below the threshold (possibly in combination with other criteria)",
-      "dtypeStr": "f",
-      "name": "geometry_optimization_geometry_change",
-      "shape": [],
-      "superNames": [
-        "settings_geometry_optimization"
-      ],
-      "units": "m"
-    }, {
-      "description": "Algorithm for the geometry optimization. Allowed values are listed in the [geometry_optimization_method wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/geometry-optimization-method).",
-      "dtypeStr": "C",
-      "name": "geometry_optimization_method",
-      "shape": [],
-      "superNames": [
-        "settings_geometry_optimization"
-      ]
-    }, {
-      "description": "Value of threshold for the force modulus as convergence criterion of the geometry_optimization_method. A geometry optimization is considered converged when the maximum of the moduli of the force on each of the atoms is below this threshold (possibly in combination with other criteria)",
-      "dtypeStr": "f",
-      "name": "geometry_optimization_threshold_force",
-      "shape": [],
-      "superNames": [
-        "settings_geometry_optimization"
-      ],
-      "units": "N"
-    }, {
-      "derived": true,
-      "description": "The Hall number for this system.",
-      "dtypeStr": "i",
-      "name": "hall_number",
-      "shape": [],
-      "superNames": [
-        "section_symmetry"
-      ]
-    }, {
-      "derived": true,
-      "description": "The Hall symbol for this system.",
-      "dtypeStr": "C",
-      "name": "hall_symbol",
-      "shape": [],
-      "superNames": [
-        "section_symmetry"
-      ]
-    }, {
-      "description": "Stores the Helmholtz free energy per unit cell at constant volume of a thermodynamic calculation.",
-      "dtypeStr": "f",
-      "name": "helmholz_free_energy",
-      "shape": [
-        "number_of_thermodynamical_property_values"
-      ],
-      "superNames": [
-        "section_thermodynamical_properties"
-      ],
-      "units": "J"
-    }, {
-      "description": "The matrix with the second derivative with respect to atom displacements.",
-      "dtypeStr": "f",
-      "name": "hessian_matrix",
-      "shape": [
-        "number_of_atoms",
-        "number_of_atoms",
-        3,
-        3
-      ],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "derived": true,
-      "description": "Specifies the International Union of Crystallography (IUC) short symbol of the 3D space group of this system",
-      "dtypeStr": "C",
-      "name": "international_short_symbol",
-      "shape": [],
-      "superNames": [
-        "section_symmetry"
-      ]
-    }, {
-      "derived": true,
-      "description": "If the normalized path is along the default path defined in W. Setyawan and S. Curtarolo, [Comput. Mater. Sci. **49**, 299-312 (2010)](http://dx.doi.org/10.1016/j.commatsci.2010.05.010).",
-      "dtypeStr": "b",
-      "name": "k_band_path_normalized_is_standard",
-      "shape": [],
-      "superNames": [
-        "section_k_band_normalized"
-      ]
-    }, {
-      "description": "List of all the k points in the $k$-point mesh. These are the k point used to evaluate energy_total, and are in fractional coordinates (in the basis of the reciprocal-lattice vectors).",
-      "dtypeStr": "f",
-      "name": "k_mesh_points",
-      "shape": [
-        "number_of_k_mesh_points",
-        3
-      ],
-      "superNames": [
-        "settings_k_points"
-      ]
-    }, {
-      "description": "Weights of all the k points in the $k$-point mesh. These are the weights for k_mesh_points (i.e. the k point used to evaluate energy_total).",
-      "dtypeStr": "f",
-      "name": "k_mesh_weights",
-      "shape": [
-        "number_of_k_mesh_points"
-      ],
-      "superNames": [
-        "settings_k_points"
-      ]
-    }, {
-      "derived": true,
-      "description": "Primitive lattice vectors. The vectors are the rows of this matrix.",
-      "dtypeStr": "f",
-      "name": "lattice_vectors_primitive",
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "section_primitive_system"
-      ],
-      "units": "m"
-    }, {
-      "derived": true,
-      "description": "Standardized lattice vectors of the conventional cell. The vectors are the rows of this matrix.",
-      "dtypeStr": "f",
-      "name": "lattice_vectors_std",
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "section_std_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "Holds the lattice vectors (in Cartesian coordinates) of the simulation cell. The last (fastest) index runs over the $x,y,z$ Cartesian coordinates, and the first index runs over the 3 lattice vectors.",
-      "dtypeStr": "f",
-      "name": "lattice_vectors",
-      "repeats": false,
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "configuration_core"
-      ],
-      "units": "m"
-    }, {
-      "description": "A rotation matrix defining the orientation of each atom. If the rotation matrix only needs to be specified for some atoms, the remaining atoms should set it to the zero matrix (not the identity!)",
-      "dtypeStr": "f",
-      "name": "local_rotations",
-      "repeats": false,
-      "shape": [
-        "number_of_atoms",
-        3,
-        3
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Internal nomad upload id",
-      "dtypeStr": "C",
-      "name": "upload_id",
-      "shape": [],
-      "superNames": [
-        "section_calculation_info"
-      ]
-    }, {
-      "description": "Internal nomad calc id",
-      "dtypeStr": "C",
-      "name": "calc_id",
-      "shape": [],
-      "superNames": [
-        "section_calculation_info"
-      ]
-    }, {
-      "description": "Calculation hash based on raw file contents.",
-      "dtypeStr": "C",
-      "name": "calc_hash",
-      "shape": [],
-      "superNames": [
-        "section_calculation_info"
-      ]
-    }, {
-      "description": "nomad uri identifying the main file corresponding to this calculation",
-      "dtypeStr": "C",
-      "name": "main_file_uri",
-      "shape": [],
-      "superNames": [
-        "section_calculation_info"
-      ]
-    }, {
-      "description": "Path to the main file within the upload.",
-      "dtypeStr": "C",
-      "name": "main_file",
-      "shape": [],
-      "superNames": [
-        "section_calculation_info"
-      ]
-    }, {
-      "description": "An array of the dimension of number_of_atoms where each atom (identified by the index in the array) is assigned to an atom-centered basis set, for this section_single_configuration_calculation. The actual definition of the atom-centered basis set is in the section_basis_set_atom_centered that is referred to by this metadata.",
-      "dtypeStr": "r",
-      "name": "mapping_section_basis_set_atom_centered",
-      "referencedSections": [
-        "section_basis_set_atom_centered"
-      ],
-      "shape": [
-        "number_of_atoms"
-      ],
-      "superNames": [
-        "section_basis_set"
-      ]
-    }, {
-      "description": "Assignment of the cell-dependent (i.e., non atom centered, e.g., plane-waves) parts of the basis set, which is defined (type, parameters) in section_basis_set_cell_dependent that is referred to by this metadata.",
-      "dtypeStr": "r",
-      "name": "mapping_section_basis_set_cell_dependent",
-      "referencedSections": [
-        "section_basis_set_cell_dependent"
-      ],
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_basis_set"
-      ]
-    }, {
-      "description": "A debugging message of the computational program, associated with a *single configuration calculation* (see section_single_configuration_calculation).",
-      "dtypeStr": "C",
-      "name": "message_debug_evaluation",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "message_debug",
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "A debugging message of the computational program, associated with a run.",
-      "dtypeStr": "C",
-      "name": "message_debug_run",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_run",
-        "message_debug"
-      ]
-    }, {
-      "description": "A debugging message of the computational program.",
-      "dtypeStr": "C",
-      "kindStr": "type_abstract_document_content",
-      "name": "message_debug",
-      "shape": [],
-      "superNames": []
-    }, {
-      "description": "An error message of the computational program, associated with a *single configuration calculation* (see section_single_configuration_calculation).",
-      "dtypeStr": "C",
-      "name": "message_error_evaluation",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "message_error",
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "An error message of the computational program, associated with a run.",
-      "dtypeStr": "C",
-      "name": "message_error_run",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_run",
-        "message_error"
-      ]
-    }, {
-      "description": "An error message of the computational program.",
-      "dtypeStr": "C",
-      "kindStr": "type_abstract_document_content",
-      "name": "message_error",
-      "shape": [],
-      "superNames": [
-        "message_warning"
-      ]
-    }, {
-      "description": "An information message of the computational program, associated with a *single configuration calculation* (see section_single_configuration_calculation).",
-      "dtypeStr": "C",
-      "name": "message_info_evaluation",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "message_info",
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "An information message of the computational program, associated with a run.",
-      "dtypeStr": "C",
-      "name": "message_info_run",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_run",
-        "message_info"
-      ]
-    }, {
-      "description": "An information message of the computational program.",
-      "dtypeStr": "C",
-      "kindStr": "type_abstract_document_content",
-      "name": "message_info",
-      "shape": [],
-      "superNames": [
-        "message_debug"
-      ]
-    }, {
-      "description": "A warning message of the computational program.",
-      "dtypeStr": "C",
-      "name": "message_warning_evaluation",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "message_warning",
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "A warning message of the computational program, associated with a run.",
-      "dtypeStr": "C",
-      "name": "message_warning_run",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_run",
-        "message_warning"
-      ]
-    }, {
-      "description": "A warning message of the computational program.",
-      "dtypeStr": "C",
-      "kindStr": "type_abstract_document_content",
-      "name": "message_warning",
-      "shape": [],
-      "superNames": [
-        "message_info"
-      ]
-    }, {
-      "description": "Atomic number (number of protons) of this atom kind, use 0 if not an atom.",
-      "dtypeStr": "i",
-      "name": "method_atom_kind_atom_number",
-      "shape": [],
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    }, {
-      "description": "Number of explicit electrons (often called valence).",
-      "dtypeStr": "f",
-      "name": "method_atom_kind_explicit_electrons",
-      "shape": [],
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    }, {
-      "description": "String used to identify the atoms of this kind. This should correspond to the atom_labels of the configuration. It is possible for one atom kind to have multiple labels (in order to allow two atoms of the same kind to have two differently defined sets of atom-centered basis functions or two different pseudo-potentials). Atom kind is typically the symbol of the atomic species but it can be also a ghost or pseudo-atom.",
-      "dtypeStr": "C",
-      "name": "method_atom_kind_label",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    }, {
-      "description": "Mass of the kind of this kind of atoms.",
-      "dtypeStr": "f",
-      "name": "method_atom_kind_mass",
-      "shape": [],
-      "superNames": [
-        "section_method_atom_kind"
-      ],
-      "units": "u"
-    }, {
-      "description": "Name identifying the pseudopotential used.",
-      "dtypeStr": "C",
-      "name": "method_atom_kind_pseudopotential_name",
-      "shape": [],
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    }, {
-      "description": "URL used to reference an externally stored section_method. The kind of relationship between the present and the referenced section_method is specified by method_to_method_kind.",
-      "dtypeStr": "C",
-      "name": "method_to_method_external_url",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_method_to_method_refs"
-      ]
-    }, {
-      "description": "String defining the kind of relationship that the referenced section_method has with the present section_method. Valid values are described in the [method_to_method_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/method-to-method-kind). Often calculations are connected, for instance, one calculation is a perturbation performed using a self-consistent field (SCF) calculation as starting point, or a simulated system is partitioned in regions with different but connected Hamiltonians (e.g., QM/MM, or a region treated via Kohn-Sham DFT embedded into a region treated via orbital-free DFT). Hence, the need of keeping track of these connected calculations. The referenced section_method is identified via method_to_method_ref (typically used for a section_method in the same section_run) or method_to_method_external_url.",
-      "dtypeStr": "C",
-      "name": "method_to_method_kind",
-      "shape": [],
-      "superNames": [
-        "section_method_to_method_refs"
-      ]
-    }, {
-      "description": "Reference to a local section_method. If both method_to_method_ref and method_to_method_external_url are given, then method_to_method_ref is a local copy of the value contained in method_to_method_external_url. The kind of relationship between the method defined in the present section_method and the referenced one is described by method_to_method_kind.",
-      "dtypeStr": "r",
-      "name": "method_to_method_ref",
-      "shape": [],
-      "superNames": [
-        "section_method_to_method_refs"
-      ]
-    }, {
-      "description": "Gives the number of energy values for the atom-projected density of states (DOS) based on atom_projected_dos_values_lm and atom_projected_dos_values_total.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_atom_projected_dos_values",
-      "shape": [],
-      "superNames": [
-        "section_atom_projected_dos"
-      ]
-    }, {
-      "description": "Number of atoms in primitive system.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_atoms_primitive",
-      "shape": [],
-      "superNames": [
-        "section_primitive_system"
-      ]
-    }, {
-      "description": "Number of atoms in standardized system.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_atoms_std",
-      "shape": [],
-      "superNames": [
-        "section_std_system"
-      ]
-    }, {
-      "description": "Stores the total number of atoms used in the calculation. For alloys where concentrations of species are given for each site in the unit cell, it stores the number of sites.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_atoms",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Gives the number of eigenvalues in a band segment, see band_energies.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_band_segment_eigenvalues",
-      "shape": [],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "Gives the number of different basis functions in a section_basis_set_atom_centered section. This equals the number of actual coefficients that are specified when using this basis set.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_basis_functions_in_basis_set_atom_centered",
-      "shape": [],
-      "superNames": [
-        "section_basis_set_atom_centered"
-      ]
-    }, {
-      "description": "Stores the total number of basis functions in a section_basis_set section.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_basis_functions",
-      "shape": [],
-      "superNames": [
-        "section_basis_set"
-      ]
-    }, {
-      "description": "Gives the number of conserved quantity evaluations in this sequence. A sequence is a trajectory, which can have number_of_frames_in_sequence each representing one section_single_configuration_calculation section.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_conserved_quantity_evaluations_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of $l$, $m$ combinations for the given projected density of states (DOS) in dos_values and dos_values_lm.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_dos_lms",
-      "shape": [],
-      "superNames": [
-        "section_dos"
-      ]
-    }, {
-      "description": "Gives the number of energy values for the density of states (DOS), see dos_energies.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_dos_values",
-      "shape": [],
-      "superNames": [
-        "section_dos"
-      ]
-    }, {
-      "description": "Gives the number of $k$ points, see eigenvalues_kpoints. $k$ points are calculated within a run and are irreducible if a symmetry is used.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_eigenvalues_kpoints",
-      "shape": [],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "Gives the number of eigenvalues, see eigenvalues_values.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_eigenvalues",
-      "shape": [],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "Gives the number of user-defined quantity defined by frame_sequence_user_quantity_name and monitored in a sequence of frames. A sequence is a trajectory, which can have number_of_frames_in_sequence each representing one section_single_configuration_calculation section.\n\nDedicated metadata monitored along a sequence of frames are created for the conserved energy-like quantity (frame_sequence_conserved_quantity), the kinetic and potential energies ([frame_sequence_kinetic_energy and frame_sequence_potential_energy](frame_sequence_kinetic_energy and frame_sequence_potential_energy)), the instantaneous temperature (frame_sequence_temperature) and the pressure (frame_sequence_pressure).",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_frame_sequence_user_quantity_components",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence_user_quantity"
-      ]
-    }, {
-      "description": "Gives the number of frames in a sequence. A sequence is a trajectory, which can have number_of_frames_in_sequence each representing one section_single_configuration_calculation section.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_frames_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of different contractions, i.e. resulting basis functions in a section_gaussian_basis_group section.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_gaussian_basis_group_contractions",
-      "shape": [],
-      "superNames": [
-        "section_gaussian_basis_group"
-      ]
-    }, {
-      "description": "Gives the number of different Gaussian exponents in a section_gaussian_basis_group section.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_gaussian_basis_group_exponents",
-      "shape": [],
-      "superNames": [
-        "section_gaussian_basis_group"
-      ]
-    }, {
-      "description": "number of k points in the mesh (i.e. the k points used to evaluate energy_total).",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_k_mesh_points",
-      "superNames": [
-        "settings_k_points"
-      ]
-    }, {
-      "description": "Gives the number of $k$ points in the segment of the band structure, see section_k_band_segment.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_k_points_per_segment",
-      "shape": [],
-      "superNames": [
-        "section_k_band_segment"
-      ]
-    }, {
-      "description": "Gives the number of different *kinds* of radial basis functions in the section_basis_set_atom_centered section. Specifically, basis functions with the same $n$ and $l$ quantum numbers are grouped in sets. Each set counts as one *kind*.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_kinds_in_basis_set_atom_centered",
-      "shape": [],
-      "superNames": [
-        "section_basis_set_atom_centered"
-      ]
-    }, {
-      "description": "Gives the number of kinetic energy evaluations in this sequence of frames, see frame_sequence_kinetic_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_kinetic_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of $l$, $m$ combinations for the atom projected density of states (DOS) defined in section_atom_projected_dos.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_lm_atom_projected_dos",
-      "shape": [],
-      "superNames": [
-        "section_atom_projected_dos"
-      ]
-    }, {
-      "description": "Gives the number of $l$, $m$ combinations for atomic multipoles atomic_multipole_lm.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_lm_atomic_multipoles",
-      "shape": [],
-      "superNames": [
-        "section_atomic_multipoles"
-      ]
-    }, {
-      "description": "Gives the number of $l$, $m$ combinations for the species-projected density of states (DOS) defined in section_species_projected_dos.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_lm_species_projected_dos",
-      "shape": [],
-      "superNames": [
-        "section_species_projected_dos"
-      ]
-    }, {
-      "description": "Gives the number of normalized eigenvalues in a band segment, see\nband_energies_normalized.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_normalized_band_segment_eigenvalues",
-      "shape": [],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "Gives the number of $k$ points in the segment of the normalized band structure (see section_k_band_segment_normalized).",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_normalized_k_points_per_segment",
-      "shape": [],
-      "superNames": [
-        "section_k_band_segment_normalized"
-      ]
-    }, {
-      "description": "Gives the number of potential energies evaluation in this sequence. A sequence is a trajectory, which can have number_of_frames_in_sequence each representing one section_single_configuration_calculation section.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_potential_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of pressure evaluations in this sequence. A sequence is a trajectory, which can have number_of_frames_in_sequence each representing one section_single_configuration_calculation section.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_pressure_evaluations_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of performed self-consistent field (SCF) iterations at a specfied level of theory.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_scf_iterations",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "scf_info"
-      ]
-    }, {
-      "description": "number of sites in a variable composition representation. By default (no variable composition) it is the same as number_of_atoms.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_sites",
-      "shape": [
-        "number_of_atoms"
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Gives the number of energy values for the species-projected density of states (DOS) defined in section_species_projected_dos.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_species_projected_dos_values",
-      "shape": [],
-      "superNames": [
-        "section_species_projected_dos"
-      ]
-    }, {
-      "description": "Gives the number of species for the species-projected density of states (DOS) defined in section_species_projected_dos.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_species",
-      "shape": [],
-      "superNames": [
-        "section_species_projected_dos"
-      ]
-    }, {
-      "description": "Gives the number of spin channels, see section_method.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_spin_channels",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Gives the number of temperature frames (frame_sequence_temperature) used in the section_frame_sequence. A sequence is a trajectory, which can have number_of_frames_in_sequence each representing one section_single_configuration_calculation section.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_temperatures_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of thermal properties values available in section_thermodynamical_properties.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_thermodynamical_property_values",
-      "shape": [],
-      "superNames": [
-        "section_thermodynamical_properties"
-      ]
-    }, {
-      "description": "Gives the number of user defined quantity evaluations along a sequence of frame_sequence_user_quantity frames. A sequence is a trajectory, which can have number_of_frames_in_sequence each representing one section_single_configuration_calculation section.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_user_quantity_evaluations_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence_user_quantity"
-      ]
-    }, {
-      "derived": true,
-      "description": "Vector $\\mathbf{p}$ from the origin of the standardized system to the origin of the original system. Together with the matrix $\\mathbf{P}$, found in space_group_3D_transformation_matrix, the transformation between the standardized coordinates $\\mathbf{x}_s$ and original coordinates $\\mathbf{x}$ is then given by $\\mathbf{x}_s = \\mathbf{P} \\mathbf{x} + \\mathbf{p}$.",
-      "dtypeStr": "f",
-      "name": "origin_shift",
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "section_symmetry"
-      ]
-    }, {
-      "description": "Contains information on the parallelization of the program, i.e. which parallel programming language was used and its version, how many cores had been working on the calculation and the flags and parameters needed to run the parallelization of the code.",
-      "kindStr": "type_abstract_document_content",
-      "name": "parallelization_info",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "accessory_info"
-      ]
-    }, {
-      "description": "Status returned by the first parser that translated the main_file_uri",
-      "dtypeStr": "C",
-      "name": "parse_status",
-      "shape": [],
-      "superNames": [
-        "section_calculation_info"
-      ],
-      "values": {
-        "ParseFailure": "The parser failed to parse this main file",
-        "ParseSkipped": "The parser skipped this main file",
-        "ParseSuccess": "Parsing was successfull (does not mean that the file is valid or meaningful, simply that the parser could process it)",
-        "ParseWithWarnings": "The Parser had serious warnings"
-      }
-    }, {
-      "description": "Information about the used archive processing steps and their execution.",
-      "kindStr": "type_section",
-      "name": "section_archive_processing_info",
-      "repeats": true,
-      "superNames": [
-        "section_calculation_info"
-      ]
-    }, {
-      "description": "Name of the applied archive processing program.",
-      "dtypeStr": "C",
-      "name": "archive_processor_name",
-      "shape": [],
-      "superNames": [
-        "section_archive_processing_info"
-      ]
-    }, {
-      "description": "The main error during execution of the archive processing program that failed the program.",
-      "dtypeStr": "C",
-      "name": "archive_processor_error",
-      "shape": [],
-      "superNames": [
-        "section_archive_processing_info"
-      ]
-    }, {
-      "description": "Number of warnings during execution of the archive processing program.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "archive_processor_warning_number",
-      "superNames": [
-        "section_archive_processing_info"
-      ]
-    }, {
-      "description": "Warnings during execution of the archive processing program.",
-      "dtypeStr": "C",
-      "name": "archive_processor_warnings",
-      "shape": [ "archive_processor_warning_number" ],
-      "superNames": [
-        "section_archive_processing_info"
-      ]
-    }, {
-      "description": "Status returned by archive processing program.",
-      "dtypeStr": "C",
-      "name": "archive_processor_status",
-      "shape": [],
-      "superNames": [
-        "section_archive_processing_info"
-      ],
-      "values": {
-        "Failure": "The program failed.",
-        "Success": "The program was successful.",
-        "WithWarnings": "The program had serious warnings"
-      }
-    }, {
-      "description": "id of the parser used to extract this information",
-      "dtypeStr": "C",
-      "name": "parser_id",
-      "shape": [],
-      "superNames": [
-        "section_calculation_info"
-      ]
-    }, {
-      "description": "name of the parser used to extract this information",
-      "dtypeStr": "C",
-      "name": "parser_name",
-      "shape": [],
-      "superNames": [
-        "section_calculation_info"
-      ]
-    }, {
-      "description": "This field is used for debugging messages of the parsing program associated with a run, see section_run.",
-      "dtypeStr": "C",
-      "name": "parsing_message_debug_evaluation",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "parsing_message_debug",
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "This field is used for debugging messages of the parsing program associated with a single configuration calculation, see section_single_configuration_calculation.",
-      "dtypeStr": "C",
-      "name": "parsing_message_debug_run",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_run",
-        "parsing_message_debug"
-      ]
-    }, {
-      "description": "This field is used for debugging messages of the parsing program.",
-      "dtypeStr": "C",
-      "kindStr": "type_abstract_document_content",
-      "name": "parsing_message_debug",
-      "repeats": true,
-      "shape": [],
-      "superNames": []
-    }, {
-      "description": "This field is used for error messages of the parsing program associated with a run, see section_run.",
-      "dtypeStr": "C",
-      "name": "parsing_message_error_run",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_run",
-        "parsing_message_error"
-      ]
-    }, {
-      "description": "This field is used for error messages of the parsing program associated with a single configuration calculation, see section_single_configuration_calculation.",
-      "dtypeStr": "C",
-      "name": "parsing_message_error_single_configuration",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "parsing_message_error",
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "This field is used for error messages of the parsing program.",
-      "dtypeStr": "C",
-      "kindStr": "type_abstract_document_content",
-      "name": "parsing_message_error",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "parsing_message_warning"
-      ]
-    }, {
-      "description": "This field is used for info messages of the parsing program associated with a run, see section_run.",
-      "dtypeStr": "C",
-      "name": "parsing_message_info_run",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_run",
-        "parsing_message_info"
-      ]
-    }, {
-      "description": "This field is used for info messages of the parsing program associated with a single configuration calculation, see section_single_configuration_calculation.",
-      "dtypeStr": "C",
-      "name": "parsing_message_info_single_configuration",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "parsing_message_info",
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "This field is used for info messages of the parsing program.",
-      "dtypeStr": "C",
-      "kindStr": "type_abstract_document_content",
-      "name": "parsing_message_info",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "parsing_message_debug"
-      ]
-    }, {
-      "description": "This field is used for warning messages of the parsing program associated with a run, see section_run.",
-      "dtypeStr": "C",
-      "name": "parsing_message_warning_evaluation",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "parsing_message_warning",
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "This field is used for warning messages of the parsing program associated with a run, see section_run.",
-      "dtypeStr": "C",
-      "name": "parsing_message_warning_run",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_run",
-        "parsing_message_warning"
-      ]
-    }, {
-      "description": "This field is used for warning messages of the parsing program.",
-      "dtypeStr": "C",
-      "kindStr": "type_abstract_document_content",
-      "name": "parsing_message_warning",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "parsing_message_info"
-      ]
-    }, {
-      "derived": true,
-      "description": "Symbol of the crystallographic point group in the Hermann-Mauguin notation.",
-      "dtypeStr": "C",
-      "name": "point_group",
-      "shape": [],
-      "superNames": [
-        "section_symmetry"
-      ]
-    }, {
-      "description": "Contains a reference to the previous sequence. A sequence is a trajectory, which can have number_of_frames_in_sequence each representing one section_single_configuration_calculation section. If not given, a start from an initial configuration is assumed.",
-      "dtypeStr": "r",
-      "name": "previous_sequence_ref",
-      "referencedSections": [
-        "section_frame_sequence"
-      ],
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Id (name+version) of the processor that generated or added information to the current calculation.",
-      "dtypeStr": "C",
-      "name": "processor_id",
-      "superNames": [
-        "section_processor_info"
-      ]
-    }, {
-      "description": "Level of the logging, a lower number has more priority. The levels are the same as log4j: FATAL -> 100, ERROR -> 200, WARN -> 300, INFO -> 400, DEBUG -> 500, TRACE -> 600",
-      "dtypeStr": "i",
-      "name": "processor_log_event_level",
-      "superNames": [
-        "section_processor_log_event"
-      ]
-    }, {
-      "description": "The log message",
-      "dtypeStr": "C",
-      "name": "processor_log_event_message",
-      "superNames": [
-        "section_processor_log_event"
-      ]
-    }, {
-      "description": "The processor id of the processor creating this log",
-      "dtypeStr": "C",
-      "name": "processor_log_processor_id",
-      "superNames": [
-        "section_processor_log"
-      ]
-    }, {
-      "description": "Start of the log (in ansi notation YYYY-MM-TT...)",
-      "dtypeStr": "C",
-      "name": "processor_log_start",
-      "superNames": [
-        "section_processor_log"
-      ]
-    }, {
-      "description": "number of contexts evaluated with this processor in the current current calculation.",
-      "dtypeStr": "i64",
-      "name": "processor_number_of_evaluated_contexts",
-      "superNames": [
-        "section_processor_info"
-      ]
-    }, {
-      "description": "number of contexts in the current current calculation that had failure for this processor.",
-      "dtypeStr": "i64",
-      "name": "processor_number_of_failed_contexts",
-      "superNames": [
-        "section_processor_info"
-      ]
-    }, {
-      "description": "number of contexts skipped by this processor in the current current calculation.",
-      "dtypeStr": "i64",
-      "name": "processor_number_of_skipped_contexts",
-      "superNames": [
-        "section_processor_info"
-      ]
-    }, {
-      "description": "number of contexts in the current calculation that where successfully handled by this processor.",
-      "dtypeStr": "i64",
-      "name": "processor_number_of_successful_contexts",
-      "superNames": [
-        "section_processor_info"
-      ]
-    }, {
-      "description": "detailed version information on the processor that generated or added information to the current calculation.",
-      "dtypeStr": "D",
-      "name": "processor_version_details",
-      "superNames": [
-        "section_processor_info"
-      ]
-    }, {
-      "description": "The type of basis set used by the program to represent wave functions.\n\nValid values are:\n\n  * Numeric AOs\n  * Gaussians\n  * (L)APW+lo\n  * FLAPW (full-potential linearized augmented planewave)\n  * Plane waves\n  * Real-space grid\n  * Local-orbital minimum-basis",
-      "dtypeStr": "C",
-      "name": "program_basis_set_type",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Contains the program compilation date and time from *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds. For date and times without a timezone, the default timezone GMT is used.",
-      "dtypeStr": "f",
-      "name": "program_compilation_datetime",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "program_info"
-      ],
-      "units": "s"
-    }, {
-      "description": "Specifies the host on which the program was compiled.",
-      "dtypeStr": "C",
-      "name": "program_compilation_host",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "program_info"
-      ]
-    }, {
-      "description": "Contains information on the program that generated the data, i.e. the program_name, program_version, program_compilation_host and program_compilation_datetime as direct children of this field.",
-      "kindStr": "type_abstract_document_content",
-      "name": "program_info",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "accessory_info",
-        "section_run"
-      ]
-    }, {
-      "description": "Specifies the name of the program that generated the data.",
-      "dtypeStr": "C",
-      "name": "program_name",
-      "shape": [],
-      "superNames": [
-        "program_info"
-      ]
-    }, {
-      "description": "Specifies the version of the program that was used. This should be the version number of an official release, the version tag or a commit id as well as the location of the repository.",
-      "dtypeStr": "C",
-      "name": "program_version",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "program_info"
-      ]
-    }, {
-      "description": "AFLOW id of the prototype (see http://aflowlib.org/CrystalDatabase/prototype_index.html) identified on the basis of the space_group and normalized_wyckoff.",
-      "dtypeStr": "C",
-      "name": "prototype_aflow_id",
-      "shape": [],
-      "superNames": [
-        "section_prototype"
-      ]
-    }, {
-      "description": "Url to the AFLOW definition of the prototype (see http://aflowlib.org/CrystalDatabase/prototype_index.html) identified on the basis of the space_group and normalized_wyckoff.",
-      "dtypeStr": "C",
-      "name": "prototype_aflow_url",
-      "shape": [],
-      "superNames": [
-        "section_prototype"
-      ]
-    }, {
-      "description": "Method used to identify the prototype",
-      "dtypeStr": "C",
-      "name": "prototype_assignement_method",
-      "shape": [],
-      "superNames": [
-        "section_prototype"
-      ],
-      "values": {
-        "normalized-wyckoff": "normalized wyckoff positions and spacegroups calculated with the default symmetry method were used to identify the prototype"
-      }
-    }, {
-      "description": "Label of the prototype identified on the basis of the space_group and normalized_wyckoff. The label is in the same format as in the read_prototypes function: <space_group_number>-<prototype_name>-<Pearson's symbol>).",
-      "dtypeStr": "C",
-      "name": "prototype_label",
-      "shape": [],
-      "superNames": [
-        "section_prototype"
-      ]
-    }, {
-      "description": "Describes the relativistic treatment used for the calculation of the final energy and related quantities. If skipped or empty, no relativistic treatment is applied.",
-      "dtypeStr": "C",
-      "name": "relativity_method",
-      "shape": [],
-      "superNames": [
-        "settings_relativity"
-      ],
-      "values": {
-        "": "No special treatment",
-        "4_component_relativistic": "Full 4 component Dirac equation",
-        "atomic_ZORA": "Scalar Zeroth-Order Regular Approximation to the Dirac equation, scaled using on-site free-atom potentials, as described in: *J.H. van Lenthe et al.*, Chem. Phys. Lett. **328**, 107 (2000) DOI: [10.1016/S0009-2614(00)00832-0](https://dx.doi.org/10.1016/S0009-2614(00)00832-0).",
-        "pseudo_scalar_relativistic": "Scalar relativistic corrections through pseudo potential fitting",
-        "scalar_relativistic": "Scalar relativistic corrections",
-        "scaled_ZORA": "Scaled version of scalar Zeroth-Order Regular Approximation to the Dirac equation, as explained in: *E. van Lenthe et al.*, J. Chem. Phys. **101**, 9783 (1994) DOI: [10.1063/1.467943](https://dx.doi.org/10.1063/1.467943)."
-      }
-    }, {
-      "description": "Indicates whether this run terminated properly (true), or if it was killed or exited with an error code unequal to zero (false).",
-      "dtypeStr": "b",
-      "name": "run_clean_end",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "An associative list of host(s) that performed this simulation. This is an associative list that contains program-dependent information (*key*) on how the host was used (*value*). Useful for debugging purposes.",
-      "dtypeStr": "D",
-      "name": "run_hosts",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "parallelization_info",
-        "section_run"
-      ]
-    }, {
-      "description": "Order up to which the potential energy surface was expanded in a Taylor series (see sampling_method).",
-      "dtypeStr": "i",
-      "name": "sampling_method_expansion_order",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]
-    }, {
-      "description": "Type of method used to do the sampling.\n\nAllowed values are:\n\n| Sampling method                | Description                      |\n| ------------------------------ | -------------------------------- |\n| `\"geometry_optimization\"`      | Geometry optimization            |\n| `\"molecular_dynamics\"`         | Molecular dynamics               |\n| `\"montecarlo\"`                 | (Metropolis) Monte Carlo         |\n| `\"steered_molecular_dynamics\"` | Steered molecular dynamics (with time dependent external forces) |\n| `\"meta_dynamics\"`              | Biased molecular dynamics with history-dependent Hamiltonian |\n| `\"wang_landau_montecarlo\"`     | Monte Carlo according to the Wang-Landau formulation. |\n| `\"blue_moon\"`                  | Blue Moon sampling               |\n| `\"langevin_dynamics\"`          | Langevin dynamics                |\n| `\"taylor_expansion\"`           | Taylor expansion of the potential energy surface |",
-      "dtypeStr": "C",
-      "name": "sampling_method",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]
-    }, {
-      "description": "Specifies the matrix that transforms the unit-cell into the super-cell in which the actual calculation is performed.",
-      "dtypeStr": "i",
-      "name": "SC_matrix",
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Contains information on the self-consistent field (SCF) procedure, i.e. the number of SCF iterations (number_of_scf_iterations) or a section_scf_iteration section with detailed information on the SCF procedure of specified quantities.",
-      "kindStr": "type_abstract_document_content",
-      "name": "scf_info",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Specifies the maximum number of allowed self-consistent field (SCF) iterations in a calculation run, see section_run.",
-      "dtypeStr": "f",
-      "name": "scf_max_iteration",
-      "shape": [],
-      "superNames": [
-        "settings_scf"
-      ]
-    }, {
-      "description": "Specifies the threshold for the energy_total_scf_iteration change between two subsequent self-consistent field (SCF) iterations. The SCF is considered converged when the total-energy change between two SCF cycles is below the threshold (possibly in combination with other criteria).",
-      "dtypeStr": "f",
-      "name": "scf_threshold_energy_change",
-      "shape": [],
-      "superNames": [
-        "settings_scf"
-      ],
-      "units": "J"
-    }, {
-      "description": "Section collecting the information on an atom projected density of states (DOS) evaluation.",
-      "kindStr": "type_section",
-      "name": "section_atom_projected_dos",
-      "repeats": true,
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Section describing multipoles (charges/monopoles, dipoles, quadrupoles, ...) for each atom.",
-      "kindStr": "type_section",
-      "name": "section_atomic_multipoles",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "This section contains the description of the basis functions (at least one function) of the (atom-centered) basis set defined in section_basis_set_atom_centered.",
-      "kindStr": "type_section",
-      "name": "section_basis_functions_atom_centered",
-      "superNames": [
-        "section_basis_set_atom_centered"
-      ]
-    }, {
-      "description": "This section describes the atom-centered basis set. The main contained information is a short, non unique but human-interpretable, name for identifying the basis set (basis_set_atom_centered_short_name), a longer, unique name (basis_set_atom_centered_unique_name), the atomic number of the atomic species the basis set is meant for (basis_set_atom_number), and a list of actual basis functions in the section_basis_functions_atom_centered section.",
-      "kindStr": "type_section",
-      "name": "section_basis_set_atom_centered",
-      "superNames": [
-        "basis_set_description"
-      ]
-    }, {
-      "description": "Section describing a cell-dependent (atom-independent) basis set, e.g. plane waves. The contained information is the type of basis set (in basis_set_cell_dependent_kind), its parameters (e.g., for plane waves in basis_set_planewave_cutoff), and a name that identifies the actually used basis set (a string combining the type and the parameter(s), stored in basis_set_cell_dependent_name).",
-      "kindStr": "type_section",
-      "name": "section_basis_set_cell_dependent",
-      "superNames": [
-        "basis_set_description"
-      ]
-    }, {
-      "description": "This section contains references to *all* basis sets used in this section_single_configuration_calculation. More than one basis set instance per *single configuration calculation* (see section_single_configuration_calculation) may be needed. This is true for example, for codes that implement adaptive basis sets along the self-consistent field (SCF) convergence (e.g., exciting). In such cases, there is a section_basis_set instance per SCF iteration, if necessary. Another example is having a basis set for wavefunctions, a different one for the density, an auxiliary basis set for resolution of identity (RI), etc.\n\nSupported are the two broad classes of basis sets: *atom-centered* (e.g., Gaussian-type, numerical atomic orbitals) and *cell-dependent* (like plane waves or real-space grids, so named because they are typically used for periodic-system calculations and dependent to the simulated cell as a whole).\n\nBasis sets used in this section_single_configuration_calculation, belonging to either class, are defined in the dedicated section: [section_basis_set_cell_dependent ](section_basis_set_cell_dependent) or section_basis_set_atom_centered. The correspondence between the basis sets listed in this section and the definition given in the dedicated sessions is given by the two concrete metadata: mapping_section_basis_set_cell_dependent and mapping_section_basis_set_atom_centered. The latter metadata is a list that connects each atom in the system with its basis set, where the same basis set can be assigned to more than one atom.",
-      "kindStr": "type_section",
-      "name": "section_basis_set",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Restricted URIs on this calculation (Coverage: any info or files that are related with this calculation can be subject to restriction)",
-      "kindStr": "type_section",
-      "name": "section_restricted_uri",
-      "superNames": []
-    }, {
-      "description": "Information on this calculation",
-      "kindStr": "type_section",
-      "name": "section_calculation_info",
-      "superNames": []
-    }, {
-      "description": "Section that describes the relationship between different section_single_configuration_calculation sections.\n\nFor instance, one calculation is a perturbation performed using a self-consistent field (SCF) calculation as starting point, or a simulated system is partitioned in regions with different but connected Hamiltonians (e.g., QM/MM, or a region treated via Kohn-Sham DFT embedded into a region treated via orbital-free DFT).\n\nThe kind of relationship between the calculation defined in this section and the referenced one is described by calculation_to_calculation_kind. The referenced section_single_configuration_calculation is identified via calculation_to_calculation_ref (typically used for a section_single_configuration_calculation in the same section_run) or calculation_to_calculation_external_url.",
-      "kindStr": "type_section",
-      "name": "section_calculation_to_calculation_refs",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Section that describes the relationship between section_single_configuration_calculationa and the folder containing the original calulations",
-      "kindStr": "type_section",
-      "name": "section_calculation_to_folder_refs",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Section collecting information of a (electronic-energy or vibrational-energy) density of states (DOS) evaluation.",
-      "kindStr": "type_section",
-      "name": "section_dos",
-      "repeats": true,
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Section containing (electronic-energy) eigenvalues for one spin channel. If, for example, the eigenvalues of the Kohn-Sham operator are to be stored, a string identifying this kind of eigenvalues is put in eigenvalues_kind, the coordinates of the $k$-points at which the eigenvalues are evaluated is stored in eigenvalues_kpoints, and the energy values of the eigenstates and their occupation is stored in eigenvalues_values and eigenvalues_occupation, respectively.",
-      "kindStr": "type_section",
-      "name": "section_eigenvalues",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Section describing a code-independent total energy obtained by subtracting some reference energy calculated with the same code. It contains the type in energy_code_independent_kind and the computed code-independent total energy in energy_code_independent_value. The computed energy allows for comparisons among different codes and numerical settings.",
-      "kindStr": "type_section",
-      "name": "section_energy_code_independent",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Section containing the Van der Waals energy value (energy_van_der_Waals_value) of type van_der_Waals_kind. This is used when more than one Van der Waals methods are applied in the same *single configuration calculation*, see section_single_configuration_calculation. The main Van der Waals method (the one concurring to energy_current, and used, e.g., for evaluating the forces for a relaxation or dynamics) is given in energy_van_der_Waals and is defined in settings_van_der_Waals.",
-      "kindStr": "type_section",
-      "name": "section_energy_van_der_Waals",
-      "repeats": true,
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Section collecting some user-defined quantities evaluated along a sequence of frame.",
-      "kindStr": "type_section",
-      "name": "section_frame_sequence_user_quantity",
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Section containing a sequence of frames, i.e. a trajectory which can have number_of_frames_in_sequence each representing one section_single_configuration_calculation section evaluated with a sampling method (e.g, molecular dynamics, Monte Carlo, geometry optimization). The sampling method might be a subset of the whole trajectory.\n\nInformation on the method used for the sampling can be found in the section_sampling_method section and information of each frame of the sequence are found in the section_single_configuration_calculation section.",
-      "kindStr": "type_section",
-      "name": "section_frame_sequence",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Section that describes a group of Gaussian contractions. Groups allow one to calculate the primitive Gaussian integrals once for several different linear combinations of them. This defines basis functions with radial part $f_i(r) = r^{l_i} \\\\sum_{j} c_{i j} A(l_i, \\\\alpha_j) exp(-\\\\alpha_j r^2)$ where $A(l_i, \\\\alpha_j)$ is a the normalization coefficient for primitive Gaussian basis functions. Here, $\\\\alpha_j$ is defined in gaussian_basis_group_exponents, $l_i$ is given in gaussian_basis_group_ls, and $c_{i j}$ is given in gaussian_basis_group_contractions, whereas the radial part is given by the spherical harmonics $Y_{l m}$.\n\nThis section is defined only if the original basis function uses Gaussian basis functions, and the sequence of radial functions $f_i$ across all section_gaussian_basis_group in section_basis_set_atom_centered should match the one of basis_set_atom_centered_radial_functions.",
-      "kindStr": "type_section",
-      "name": "section_gaussian_basis_group",
-      "superNames": [
-        "section_basis_set_atom_centered"
-      ]
-    }, {
-      "derived": true,
-      "description": "This section stores information on a normalized $k$-band (electronic band structure) evaluation along one-dimensional pathways in the $k$ (reciprocal) space given in section_k_band_segment. Eigenvalues calculated at the actual $k$-mesh used for energy_total evaluations, can be found in the section_eigenvalues section.",
-      "kindStr": "type_section",
-      "name": "section_k_band_normalized",
-      "repeats": true,
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "derived": true,
-      "description": "Section collecting the information on a normalized $k$-band segment. This section stores band structures along a one-dimensional pathway in the $k$ (reciprocal) space.\n\nEigenvalues calculated at the actual $k$-mesh used for energy_total evaluations are defined in section_eigenvalues and the band structures are represented as third-order tensors: one dimension for the spin channels, one for the sequence of $k$ points for the segment (given in number_of_k_points_per_segment), and one for the sequence of eigenvalues at a given $k$ point. The values of the $k$ points in each segment are stored in band_k_points. The energies and occupation for each eigenstate, at each $k$ point, segment, and spin channel are stored in band_energies and band_occupations, respectively. The labels for the segment are specified in band_segm_labels.",
-      "kindStr": "type_section",
-      "name": "section_k_band_segment_normalized",
-      "repeats": true,
-      "superNames": [
-        "section_k_band_normalized"
-      ]
-    }, {
-      "description": "Section collecting the information on a $k$-band or $q$-band segment. This section stores band structures along a one-dimensional pathway in the $k$ or $q$ (reciprocal) space.\n\nEigenvalues calculated at the actual $k$-mesh used for energy_total evaluations are defined in section_eigenvalues and the band structures are represented as third-order tensors: one dimension for the spin channels, one for the sequence of $k$ or $q$ points for the segment (given in number_of_k_points_per_segment), and one for the sequence of eigenvalues at a given $k$ or $q$ point. The values of the $k$ or $q$ points in each segment are stored in band_k_points. The energies and occupation for each eigenstate, at each $k$ or $q$ point, segment, and spin channel are stored in band_energies and band_occupations, respectively. The labels for the segment are specified in band_segm_labels.",
-      "kindStr": "type_section",
-      "name": "section_k_band_segment",
-      "repeats": true,
-      "superNames": [
-        "section_k_band"
-      ]
-    }, {
-      "description": "This section stores information on a $k$-band (electronic or vibrational band structure) evaluation along one-dimensional pathways in the $k$ or $q$ (reciprocal) space given in section_k_band_segment. Eigenvalues calculated at the actual $k$-mesh used for energy_total evaluations, can be found in the section_eigenvalues section.",
-      "kindStr": "type_section",
-      "name": "section_k_band",
-      "repeats": true,
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Every section_method_atom_kind section contains method-related information about a kind of atom, and is identified by one or more strings stored in method_atom_kind_label.\n\nThis categorization into atom kinds is more flexible than just atomic species, because to different atoms of the same species different atom-centered basis sets or pseudo-potentials may be assigned. For instance, if two different oxygen atoms are assigned to different basis sets or pseudo-potentials, they have to distinguished into two different *kinds* of O atoms, by creating two distinct section_method_atom_kind sections.",
-      "kindStr": "type_section",
-      "name": "section_method_atom_kind",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Section that describes the relationship between different section_method sections.\n\nFor instance, one calculation is a perturbation performed using a self-consistent field (SCF) calculation as starting point, or a simulated system is partitioned in regions with different but connected Hamiltonians (e.g., QM/MM, or a region treated via Kohn-Sham DFT embedded into a region treated via orbital-free DFT).\n\nThe kind of relationship between the method defined in this section and the referenced one is described by method_to_method_kind. The referenced section section_method is identified via method_to_method_ref (typically used for a section_method section in the same section_run) or method_to_method_external_url.",
-      "kindStr": "type_section",
-      "name": "section_method_to_method_refs",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Section containing the various parameters that define the theory and the approximations (convergence, thresholds,...) to perform a *single configuration calculation*, see section_single_configuration_calculation.\n\n*NOTE*: This section does not contain settings for molecular dynamics, geometry optimization etc. See section frame_sequence for these other settings instead.",
-      "kindStr": "type_section",
-      "name": "section_method",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Section containing symmetry information that is specific to the original system.",
-      "kindStr": "type_section",
-      "name": "section_original_system",
-      "superNames": [
-        "section_symmetry"
-      ]
-    }, {
-      "description": "Section containing symmetry information that is specific to the primitive system. The primitive system is derived from the standardized system with a transformation that is specific to the centring. The transformation matrices can be found e.g. from here: https://atztogo.github.io/spglib/definition.html#transformation-to-the-primitive-cell",
-      "kindStr": "type_section",
-      "name": "section_primitive_system",
-      "superNames": [
-        "section_symmetry"
-      ]
-    }, {
-      "description": "Section with information about a processor that generated or added information to the current calculation.",
-      "kindStr": "type_section",
-      "name": "section_processor_info",
-      "repeats": true,
-      "superNames": []
-    }, {
-      "description": "A log event",
-      "kindStr": "type_section",
-      "name": "section_processor_log_event",
-      "superNames": [
-        "section_processor_log"
-      ]
-    }, {
-      "description": "log of a processor",
-      "kindStr": "type_section",
-      "name": "section_processor_log",
-      "superNames": []
-    }, {
-      "description": "Information on the prototype corresponding to the current section.",
-      "kindStr": "type_section",
-      "name": "section_prototype",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Every section_run represents a single call of a program. What exactly is contained in a run depends on the run type (see for example section_method and section_single_configuration_calculation) and the program (see [program_info ](program_info)).",
-      "kindStr": "type_section",
-      "name": "section_run",
-      "superNames": []
-    }, {
-      "description": "Section containing the settings describing a (potential-energy surface) sampling method.\n\nResults and monitored quantities of such sampling are collected in a sequence of frames, section_frame_sequence.",
-      "kindStr": "type_section",
-      "name": "section_sampling_method",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Every section_scf_iteration represents a self-consistent field (SCF) iteration, see scf_info, and gives detailed information on the SCF procedure of the specified quantities.",
-      "kindStr": "type_section",
-      "name": "section_scf_iteration",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "scf_info",
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Every section_single_configuration_calculation section contains the values computed during a *single configuration calculation*, i.e. a calculation performed on a given configuration of the system (as defined in section_system) and a given computational method (e.g., exchange-correlation method, basis sets, as defined in section_method).\n\nThe link between the current section_single_configuration_calculation and the related section_system and section_method sections is established by the values stored in single_configuration_calculation_to_system_ref and single_configuration_to_calculation_method_ref, respectively.\n\nThe reason why information on the system configuration and computational method is stored separately is that several *single configuration calculations* can be performed on the same system configuration, viz. several system configurations can be evaluated with the same computational method. This storage strategy avoids redundancies.",
-      "kindStr": "type_section",
-      "name": "section_single_configuration_calculation",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Section collecting the information on a species-projected density of states (DOS) evaluation.",
-      "kindStr": "type_section",
-      "name": "section_species_projected_dos",
-      "repeats": true,
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Section_springer_classsification contains a classification tag of a material according to Springer Materials",
-      "kindStr": "type_section",
-      "name": "section_springer_classification",
-      "superNames": [
-        "section_springer_material"
-      ]
-    }, {
-      "description": "Description of a compound class (according to Springer Materials) of the current material. This is a property of the chemical formula of the compound",
-      "kindStr": "type_section",
-      "name": "section_springer_compound_class",
-      "superNames": [
-        "section_springer_material"
-      ]
-    }, {
-      "description": "Identifiers used by Springer Materials",
-      "kindStr": "type_section",
-      "name": "section_springer_id",
-      "superNames": [
-        "section_springer_material"
-      ]
-    }, {
-      "description": "Every section_springer_material contains results of classification of materials with the same formula according to Springer Materials - it contains section_springer_classsification, section_springer_compound, section_springer_id, section_springer_references",
-      "kindStr": "type_section",
-      "name": "section_springer_material",
-      "superNames": []
-    }, {
-      "description": "Contains the information about references related to current material according to Springer Materials",
-      "kindStr": "type_section",
-      "name": "section_springer_references",
-      "superNames": [
-        "section_springer_material"
-      ]
-    }, {
-      "description": "Section containing symmetry information that is specific to the standardized system. The standardized system is defined as given by spglib and the details can be found from https://arxiv.org/abs/1506.01455",
-      "kindStr": "type_section",
-      "name": "section_std_system",
-      "superNames": [
-        "section_symmetry"
-      ]
-    }, {
-      "description": "Section collecting alternative values to stress_tensor that have been calculated.\n\nThis section allows the storage of multiple definitions and evaluated values of the stress tensor, while only one definition is used for, e.g., molecular dynamics or geometry optimization (if needed).",
-      "kindStr": "type_section",
-      "name": "section_stress_tensor",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Section containing information about the symmetry properties of the system.",
-      "kindStr": "type_section",
-      "name": "section_symmetry",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Section that describes the relationship between different section_system sections.\n\nFor instance, if a phonon calculation using a finite difference approach is performed the force evaluation is typically done in a larger supercell but the properties such as the phonon band structure are still calculated for the primitive cell.\n\nThe kind of relationship between the system defined in this section and the referenced one is described by system_to_system_kind. The referenced section_system is identified via system_to_system_ref.",
-      "kindStr": "type_section",
-      "name": "section_system_to_system_refs",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Every section_system contains all needed properties required to describe the simulated physical system, e.g. the given atomic configuration, the definition of periodic cell (if present), the external potentials and other parameters.",
-      "kindStr": "type_section",
-      "name": "section_system",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Section that defines thermodynamical properties about the system in a section_frame_sequence.",
-      "kindStr": "type_section",
-      "name": "section_thermodynamical_properties",
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Section defining a set of volumetric data on a uniform real-space\ngrid.\n\nTo store an array (e.g. a density or a potential), define:\n * three grid point displacement vectors (\"displacements\")\n * number of grid points along each axis (\"nx\", \"ny\" and \"nz\")\n * the origin of the coordinate system, i.e. coordinates of the first grid\n   point (\"origin\")\n * how many spatial functions are represented, e.g., two for a\n   normal spin-polarized density (\"multiplicity\")\n * the values for each grid point (\"values\")\n * the unit that applies to each value (\"units\")\n * the kind of array represented by the volumetric data (\"kind\").\n\nAllowed kinds are (please add new kinds as necessary): \"density\",\n\"potential_hartree\" and \"potential_effective\".  Densities and\npotentials that are spin-polarized should have multiplicity two.\nRules for more complex spins are to be decided when necessary.",
-      "kindStr": "type_section",
-      "name": "section_volumetric_data",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Section containing one of the exchange-correlation (XC) functionals for the present section_method that are combined to form the XC_functional.",
-      "kindStr": "type_section",
-      "name": "section_XC_functionals",
-      "superNames": [
-        "settings_XC_functional"
-      ]
-    }, {
-      "description": "Contains the name for the self-interaction correction (SIC) treatment used to calculate the final energy and related quantities. If skipped or empty, no special correction is applied.\n\nThe following SIC methods are available:\n\n| SIC method                | Description                       |\n| ------------------------- | --------------------------------  |\n| `\"\"`                      | No correction                     |\n| `\"SIC_AD\"`                | The average density correction    |\n| `\"SIC_SOSEX\"`             | Second order screened exchange    |\n| `\"SIC_EXPLICIT_ORBITALS\"` | (scaled) Perdew-Zunger correction explicitly on a set of orbitals |\n| `\"SIC_MAURI_SPZ\"`         | (scaled) Perdew-Zunger expression on the spin density / doublet unpaired orbital |\n| `\"SIC_MAURI_US\"`          | A (scaled) correction proposed by Mauri and co-workers on the spin density / doublet unpaired orbital |",
-      "dtypeStr": "C",
-      "name": "self_interaction_correction_method",
-      "shape": [],
-      "superNames": [
-        "settings_self_interaction_correction"
-      ]
-    }, {
-      "description": "Contains parameters controlling the barostat in a molecular dynamics calculation.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_barostat",
-      "superNames": [
-        "settings_molecular_dynamics"
-      ]
-    }, {
-      "description": "Contains parameters for the coupled-cluster method (CC) in the post Hartree-Fock step.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_coupled_cluster",
-      "superNames": [
-        "settings_post_hartree_fock"
-      ]
-    }, {
-      "description": "Contains parameters controlling the geometry optimization.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_geometry_optimization",
-      "superNames": [
-        "settings_sampling"
-      ]
-    }, {
-      "description": "Contains parameters for the GW-method in the post Hartree-Fock step, that expands the self-energy in terms of the single particle Green's function $G$ and the screened Coulomb interaction $W$.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_GW",
-      "superNames": [
-        "settings_post_hartree_fock"
-      ]
-    }, {
-      "description": "Contains parameters that control the molecular dynamics (MD) integrator.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_integrator",
-      "superNames": [
-        "settings_molecular_dynamics"
-      ]
-    }, {
-      "description": "Contains parameters that control the $k$-point mesh.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_k_points",
-      "superNames": [
-        "settings_potential_energy_surface"
-      ]
-    }, {
-      "description": "Contains parameters for the multi-configurational self-consistent-field (MCSCF) method.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_MCSCF",
-      "superNames": [
-        "settings_post_hartree_fock"
-      ]
-    }, {
-      "description": "Contains parameters that control the metadynamics sampling.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_metadynamics",
-      "superNames": [
-        "settings_sampling"
-      ]
-    }, {
-      "description": "Contains parameters that control the molecular dynamics sampling.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_molecular_dynamics",
-      "superNames": [
-        "settings_sampling"
-      ]
-    }, {
-      "description": "Contains parameters for Møller–Plesset perturbation theory.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_moller_plesset_perturbation_theory",
-      "superNames": [
-        "settings_post_hartree_fock"
-      ]
-    }, {
-      "description": "Contains parameters that control the Monte-Carlo sampling.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_Monte_Carlo",
-      "superNames": [
-        "settings_sampling"
-      ]
-    }, {
-      "description": "Contains parameters for the multi-reference single and double configuration interaction method.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_multi_reference",
-      "superNames": [
-        "settings_post_hartree_fock"
-      ]
-    }, {
-      "description": "A parameter that can influence the convergence, but not the physics (unlike settings_physical_parameter)",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_numerical_parameter",
-      "superNames": []
-    }, {
-      "description": "A parameter that defines the physical model used. Use settings_numerical_parameter for parameters that that influence only the convergence/accuracy.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_physical_parameter",
-      "superNames": []
-    }, {
-      "description": "Contains parameters for the post Hartree-Fock method.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_post_hartree_fock",
-      "superNames": [
-        "settings_XC"
-      ]
-    }, {
-      "description": "Contains parameters that control the potential energy surface.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_potential_energy_surface",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Contains parameters and information connected with the relativistic treatment used in the calculation.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_relativity",
-      "superNames": [
-        "settings_XC"
-      ]
-    }, {
-      "description": "Contains parameters that control the whole run (but not the *single configuration calculation*, see section_single_configuration_calculation).",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_run",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Contains parameters controlling the sampling.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_sampling",
-      "superNames": [
-        "section_sampling_method"
-      ]
-    }, {
-      "description": "Contains parameters connected with the convergence of the self-consistent field (SCF) iterations.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_scf",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Contains parameters and information connected with the self-interaction correction (SIC) method being used in self_interaction_correction_method.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_self_interaction_correction",
-      "superNames": [
-        "settings_XC"
-      ]
-    }, {
-      "description": "Contain parameters that control the smearing of the orbital occupation at finite electronic temperatures.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_smearing",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Settings to calculate the stress tensor (stress_tensor) consistent with the total energy of the system given in energy_total.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_stress_tensor",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Contains parameters that control the thermostat in the molecular dynamics (MD) calculations.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_thermostat",
-      "superNames": [
-        "settings_molecular_dynamics"
-      ]
-    }, {
-      "description": "Contain parameters and information connected with the Van der Waals treatment used in the calculation to compute the Van der Waals energy (energy_van_der_Waals).",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_van_der_Waals",
-      "superNames": [
-        "settings_XC"
-      ]
-    }, {
-      "description": "Contain parameters connected with the definition of the exchange-correlation (XC) functional (see section_XC_functionals and XC_functional).",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_XC_functional",
-      "superNames": [
-        "settings_XC"
-      ]
-    }, {
-      "description": "Contains parameters connected with the definition of the exchange-correlation (XC) *method*. Here, the term *method* is a more general concept than just *functionals* and include, e.g., post Hartree-Fock methods, too.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_XC",
-      "superNames": [
-        "settings_potential_energy_surface"
-      ]
-    }, {
-      "description": "DEPRECATED, use lattice_vectors instead. Holds the lattice vectors (in Cartesian coordinates) of the simulation cell. The last (fastest) index runs over the $x,y,z$ Cartesian coordinates, and the first index runs over the 3 lattice vectors.",
-      "dtypeStr": "f",
-      "name": "simulation_cell",
-      "repeats": false,
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "configuration_core"
-      ],
-      "units": "m"
-    }, {
-      "description": "Determines whether a *single configuration calculation* in section_single_configuration_calculation is converged.",
-      "dtypeStr": "b",
-      "name": "single_configuration_calculation_converged",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Reference to the system (atomic configuration, cell, ...) that is calculated in section_single_configuration_calculation.",
-      "dtypeStr": "r",
-      "name": "single_configuration_calculation_to_system_ref",
-      "referencedSections": [
-        "section_system"
-      ],
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Reference to the method used for the calculation in section_single_configuration_calculation.",
-      "dtypeStr": "r",
-      "name": "single_configuration_to_calculation_method_ref",
-      "referencedSections": [
-        "section_method"
-      ],
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Specifies the kind of smearing on the electron occupation used to calculate the free energy (see energy_free)\n\nValid values are:\n\n| Smearing kind             | Description                       |\n| ------------------------- | --------------------------------- |\n| `\"empty\"`                 | No smearing is applied            |\n| `\"gaussian\"`              | Gaussian smearing                 |\n| `\"fermi\"`                 | Fermi smearing                    |\n| `\"marzari-vanderbilt\"`    | Marzari-Vanderbilt smearing       |\n| `\"methfessel-paxton\"`     | Methfessel-Paxton smearing        |\n| `\"tetrahedra\"`            | Interpolation of state energies and occupations (ignores smearing_width) |",
-      "dtypeStr": "C",
-      "name": "smearing_kind",
-      "shape": [],
-      "superNames": [
-        "settings_smearing"
-      ]
-    }, {
-      "description": "Specifies the width of the smearing in energy for the electron occupation used to calculate the free energy (see energy_free).\n\n*NOTE:* Not all methods specified in smearing_kind uses this value.",
-      "dtypeStr": "f",
-      "name": "smearing_width",
-      "shape": [],
-      "superNames": [
-        "settings_smearing"
-      ]
-    }, {
-      "description": "Identifier used in the source of this calculation. This is an uri like string, with a prefix identifying the source. For example `aflow:<aflow_uid>, `oqmd:<>`, `materials-project:<>`...",
-      "dtypeStr": "C",
-      "name": "source_id",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_calculation_info"
-      ]
-    }, {
-      "description": "Link to a webpage describing the object, material,... within the project that calculated this  of this calculation. For example a link to aflow lib calculation, oqmd or material project material",
-      "dtypeStr": "C",
-      "name": "source_link",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_calculation_info"
-      ]
-    }, {
-      "derived": true,
-      "description": "Specifies the International Union of Crystallography (IUC) number of the 3D space group of this system.",
-      "dtypeStr": "i",
-      "name": "space_group_number",
-      "shape": [],
-      "superNames": [
-        "section_symmetry"
-      ]
-    }, {
-      "derived": true,
-      "description": "Contains the set of discrete energy values with respect to the top of the valence band for the species-projected density of states (DOS). It is derived from the species_projected_dos_energies species field.",
-      "dtypeStr": "f",
-      "name": "species_projected_dos_energies_normalized",
-      "shape": [
-        "number_of_species_projected_dos_values"
-      ],
-      "superNames": [
-        "section_species_projected_dos"
-      ],
-      "units": "J"
-    }, {
-      "description": "Contains the set of discrete energy values for the species-projected density of states (DOS).",
-      "dtypeStr": "f",
-      "name": "species_projected_dos_energies",
-      "shape": [
-        "number_of_species_projected_dos_values"
-      ],
-      "superNames": [
-        "section_species_projected_dos"
-      ],
-      "units": "J"
-    }, {
-      "description": "Consists of tuples of $l$ and $m$ values for all given values in the species_projected_dos_values_lm species field.\n\nThe quantum number $l$ represents the azimuthal quantum number, whereas for the quantum number $m$, besides the conventional use as magnetic quantum number ($l+1$ integer values from $-l$ to $l$), a set of different conventions is accepted. The adopted convention is specified by atom_projected_dos_m_kind.",
-      "dtypeStr": "i",
-      "name": "species_projected_dos_lm",
-      "shape": [
-        "number_of_lm_species_projected_dos",
-        2
-      ],
-      "superNames": [
-        "section_species_projected_dos"
-      ]
-    }, {
-      "description": "Specifies the kind of the integer numbers $m$ used in species_projected_dos_lm.\n\nAllowed values are listed in the [m_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind) and can be (quantum) numbers of\n\n  * spherical\n  * polynomial\n  * real_orbital\n  * integrated\n\nfunctions or values.",
-      "dtypeStr": "C",
-      "name": "species_projected_dos_m_kind",
-      "shape": [],
-      "superNames": [
-        "section_species_projected_dos"
-      ]
-    }, {
-      "description": "Contains labels of the atomic species for the species-projected density of states (DOS).\n\nDifferently from atom_labels, which allow more than one label for the same atomic species (by adding a number or a string to the label), this list is expected to refer to actual atomic species, i.e. belonging to the periodic table of elements. Thus, the species-projected DOS are expected to be as many as the different atomic species in the system.",
-      "dtypeStr": "C",
-      "name": "species_projected_dos_species_label",
-      "shape": [
-        "number_of_species"
-      ],
-      "superNames": [
-        "section_species_projected_dos"
-      ]
-    }, {
-      "description": "Holds species-projected density of states (DOS) values, divided into contributions from each $l,m$ channel.\n\nHere, there are as many species-projected DOS as the number of species, number_of_species. The list of labels of the species is given in species_projected_dos_species_label.",
-      "dtypeStr": "f",
-      "name": "species_projected_dos_values_lm",
-      "shape": [
-        "number_of_lm_species_projected_dos",
-        "number_of_spin_channels",
-        "number_of_species",
-        "number_of_species_projected_dos_values"
-      ],
-      "superNames": [
-        "section_species_projected_dos"
-      ]
-    }, {
-      "description": "Holds species-projected density of states (DOS) values, summed up over all azimuthal quantum numbers $l$.\n\nHere, there are as many species-projected DOS as the number of species, number_of_species. The list of labels of the species is given in species_projected_dos_species_label.",
-      "dtypeStr": "f",
-      "name": "species_projected_dos_values_total",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_species",
-        "number_of_species_projected_dos_values"
-      ],
-      "superNames": [
-        "section_species_projected_dos"
-      ]
-    }, {
-      "description": "Stores the value of the total spin moment operator $S^2$ during the self-consistent field (SCF) iterations of the XC_method. It can be used to calculate the spin contamination in spin-unrestricted calculations.",
-      "dtypeStr": "f",
-      "name": "spin_S2_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "Stores the value of the total spin moment operator $S^2$ for the converged wavefunctions calculated with the XC_method. It can be used to calculate the spin contamination in spin-unrestricted calculations.",
-      "dtypeStr": "f",
-      "name": "spin_S2",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Stores the target (user-imposed) value of the spin multiplicity $M=2S+1$, where $S$ is the total spin. It is an integer number. This value is not necessarily the value obtained at the end of the calculation. See spin_S2 for the converged value of the spin moment.",
-      "dtypeStr": "i",
-      "name": "spin_target_multiplicity",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Contains the classification name of the current material according to Springer Materials",
-      "dtypeStr": "C",
-      "name": "springer_classification",
-      "shape": [],
-      "superNames": [
-        "section_springer_classification"
-      ],
-      "values": {
-        "Pauli paramagnet": "-",
-        "Van Vleck paramagnet": "-",
-        "antiferroelectric AFE": "-",
-        "antiferromagnet AFM": "-",
-        "birefringent": "-",
-        "charge-density wave state CDW": "-",
-        "diamagnetic": "-",
-        "ferrielectric FiE": "-",
-        "ferrimagnet FiM": "-",
-        "ferroelastic FEL": "-",
-        "ferroelectric FE": "-",
-        "ferromagnet FM": "-",
-        "hard magnet": "-",
-        "heavy fermion compound": "-",
-        "helimagnet": "-",
-        "high-Tc superconductor": "-",
-        "intercalation compound": "-",
-        "intermediate valence": "-",
-        "ionic conductor": "-",
-        "metal": "-",
-        "mictomagnet": "-",
-        "nonmetal": "-",
-        "optically isotropic": "-",
-        "piezoelectric": "-",
-        "polaron conductor": "-",
-        "pyroelectric": "-",
-        "semiconductor": "-",
-        "semimetal": "-",
-        "spin glass": "-",
-        "spin-density wave state SDW": "-",
-        "superconductor": "-",
-        "superionic conductor": "-",
-        "–": "-"
-      }
-    }, {
-      "description": "Name of a class of the current compound, as defined in by Springer Materials. This is a property of the chemical formula of the compound",
-      "dtypeStr": "C",
-      "name": "springer_compound_class",
-      "shape": [],
-      "superNames": [
-        "section_springer_compound_class"
-      ],
-      "values": {
-        "NTO": "-",
-        "acetylenedicarboxylate": "-",
-        "amide": "-",
-        "amide-D": "-",
-        "amidoborane": "-",
-        "amidophosphate": "-",
-        "amidosulfate": "-",
-        "amidothiophosphate": "-",
-        "aminotetrazolate": "-",
-        "aminothiadiazolethiolate": "-",
-        "arsenate": "-",
-        "arsenide": "-",
-        "arsenite": "-",
-        "azide": "-",
-        "azobistetrazolate": "-",
-        "biguanide": "-",
-        "bis(dithiole-dithiolato-yl)disulfide": "-",
-        "bis(fluorosulfuryl) imide": "-",
-        "bisoxidotetrazolate": "-",
-        "bistetrazolate": "-",
-        "biuret monothiophosphate": "-",
-        "biuret phosphate": "-",
-        "biuret thiophosphate": "-",
-        "borane": "-",
-        "borane-D": "-",
-        "borate": "-",
-        "boride": "-",
-        "borocarbide": "-",
-        "borohydride": "-",
-        "borohydride-D": "-",
-        "boronitride": "-",
-        "bromanilate": "-",
-        "bromide": "-",
-        "carbamate": "-",
-        "carbide": "-",
-        "carbonate": "-",
-        "carbonyl": "-",
-        "carbonyldiphosphonate": "-",
-        "carboxylate": "-",
-        "chemical element": "-",
-        "chloranilate": "-",
-        "chlorate": "-",
-        "chloride": "-",
-        "chlorite": "-",
-        "chlorodifluoroacetate": "-",
-        "chlorosulfate": "-",
-        "chromate": "-",
-        "croconate": "-",
-        "croconate violet": "-",
-        "cyamelurate": "-",
-        "cyanamide": "-",
-        "cyanamidonitrate": "-",
-        "cyananilate": "-",
-        "cyanate": "-",
-        "cyanide": "-",
-        "cyanoureate": "-",
-        "deuteride": "-",
-        "diamidophosphate": "-",
-        "diamidothiophosphate": "-",
-        "diaminotriazole": "-",
-        "diarsenate": "-",
-        "diazenide": "-",
-        "dibromoiodide": "-",
-        "dichloroiodide": "-",
-        "dichlorophosphate": "-",
-        "dichromate": "-",
-        "dicyanamide": "-",
-        "dicyanotriazolate": "-",
-        "difluorodiphosphate": "-",
-        "difluorodithiazetinide tetraoxide": "-",
-        "difluoronitrate": "-",
-        "difluorophosphate": "-",
-        "digermanate": "-",
-        "dihydrogenphosphide": "-",
-        "dihydroxymalonate": "-",
-        "diiodobromide": "-",
-        "dinitramide": "-",
-        "dinitroguanidine": "-",
-        "dinitrososulfite": "-",
-        "dinitroureate": "-",
-        "dioxobromate(III)": "-",
-        "dioxoiodate": "-",
-        "dioxosulfate": "-",
-        "dioxothiosulfate": "-",
-        "diphosphate": "-",
-        "diphosphonate": "-",
-        "disilicate": "-",
-        "disulfate": "-",
-        "dithiocarbamate": "-",
-        "dithionate": "-",
-        "dithionite": "-",
-        "dithiooxalate": "-",
-        "dithiophosphate": "-",
-        "divanadate": "-",
-        "fluoride": "-",
-        "fluoroborate": "-",
-        "fluorodioxoselenate(IV)": "-",
-        "fluorophosphate": "-",
-        "fluorosulfate": "-",
-        "fluorosulfite": "-",
-        "fluoroxosulfate": "-",
-        "fulleride": "-",
-        "fulminate": "-",
-        "guanidinate": "-",
-        "hexa-μ-peroxodiphosphate": "-",
-        "hexadecafluorophthalocyanine": "-",
-        "hexaoxo-μ-peroxodisulfate": "-",
-        "hexaoxoiodate": "-",
-        "hexaoxotellurate": "-",
-        "hexathionate": "-",
-        "hydra": "-",
-        "hydrate": "-",
-        "hydrate-D": "-",
-        "hydrazinecarboxylate": "-",
-        "hydride": "-",
-        "hydride-T": "-",
-        "hydrogenperoxide": "-",
-        "hydrogensulfite": "-",
-        "hydroxide": "-",
-        "hydroxide-D": "-",
-        "hypochlorite": "-",
-        "hyponitrite": "-",
-        "hypophosphate": "-",
-        "imide": "-",
-        "imide-D": "-",
-        "imidodisulfonate": "-",
-        "iminoditetrazolate": "-",
-        "intermetallic": "-",
-        "iodate": "-",
-        "iodide": "-",
-        "isocyanurate": "-",
-        "manganate(III)": "-",
-        "manganate(V)": "-",
-        "manganate(VI)": "-",
-        "manganate(VII)": "-",
-        "mellitate": "-",
-        "melonate": "-",
-        "mesoxalate": "-",
-        "molybdate": "-",
-        "monothiooxalate": "-",
-        "nitrate": "-",
-        "nitride": "-",
-        "nitriminotetrazolate": "-",
-        "nitriminotetrazolate-H": "-",
-        "nitrite": "-",
-        "nitroformate": "-",
-        "nitrosodisulfonate": "-",
-        "nitrotetrazolate": "-",
-        "nonaflate": "-",
-        "orthoborate": "-",
-        "orthogermanate": "-",
-        "orthonitrate": "-",
-        "orthophosphate": "-",
-        "orthosilicate": "-",
-        "oxalate": "-",
-        "oxide": "-",
-        "ozonide": "-",
-        "pentafluorophenolate": "-",
-        "pentafluorophenylcarboxylate": "-",
-        "pentathionate": "-",
-        "perchlorate": "-",
-        "perchlorylamide": "-",
-        "periodate": "-",
-        "peroxide": "-",
-        "peroxocarbonate": "-",
-        "peroxodicarbonate": "-",
-        "phosphate": "-",
-        "phosphide": "-",
-        "phosphinate": "-",
-        "phosphite": "-",
-        "phosphonate-D": "-",
-        "phosphonoformate": "-",
-        "pyrosulfite": "-",
-        "rhodizinate": "-",
-        "selenide": "-",
-        "selenocyanate": "-",
-        "silicate": "-",
-        "silicide": "-",
-        "squarate": "-",
-        "sulfamate": "-",
-        "sulfamide": "-",
-        "sulfate": "-",
-        "sulfide": "-",
-        "sulfinylamide": "-",
-        "sulfite": "-",
-        "telluride": "-",
-        "tetrabromoterephtalate": "-",
-        "tetrachlorophtalate": "-",
-        "tetrafluorochlorate": "-",
-        "tetrafluoroterephthalate": "-",
-        "tetrakis(thiadiazole)porphyrazine": "-",
-        "tetraoxobromate(VII)": "-",
-        "tetraoxorhenate(VII)": "-",
-        "tetraoxoselenate(VI)": "-",
-        "tetraoxotellurate(VI)": "-",
-        "tetrathiafulvalenetetracarboxylate": "-",
-        "tetrathionate": "-",
-        "tetrathiosquarate": "-",
-        "tetrazolate": "-",
-        "tetrazolecarboxylate": "-",
-        "thiocarbazate": "-",
-        "thiocyanate": "-",
-        "thiophosphate": "-",
-        "thiosulfate": "-",
-        "triazinetricarboxylate": "-",
-        "triazoledicarboxylate": "-",
-        "tribromide": "-",
-        "trichloromethanesulfonate": "-",
-        "tricyanomelaminate": "-",
-        "tricyanomelaminate-H": "-",
-        "tricyanomethanide": "-",
-        "trifluoroacetate": "-",
-        "trifluoromethanesulfonate": "-",
-        "triiodide": "-",
-        "trioxobromate(V)": "-",
-        "trioxoperoxosulfate": "-",
-        "trioxoselenate(IV)": "-",
-        "trioxotellurate(IV)": "-",
-        "triselenocyanate": "-",
-        "trithionate": "-",
-        "trithiophosphate": "-",
-        "tungstate": "-",
-        "vanadate": "-",
-        "violurate": "-",
-        "–": "-"
-      }
-    }, {
-      "description": "The formula of current material according to Springer Materials",
-      "dtypeStr": "C",
-      "name": "springer_formula",
-      "shape": [],
-      "superNames": [
-        "section_springer_material"
-      ]
-    }, {
-      "description": "Id of the classified material according to Springer Materials",
-      "dtypeStr": "C",
-      "name": "springer_id",
-      "shape": [],
-      "superNames": [
-        "section_springer_id"
-      ]
-    }, {
-      "description": "Number of publications/references using this classification for the current material in the Springer Materials database",
-      "dtypeStr": "i",
-      "name": "springer_number_of_classification_reference_per_material",
-      "shape": [],
-      "superNames": [
-        "section_springer_classification"
-      ]
-    }, {
-      "description": "Number of publications/references using this compound class for the current compound in the Springer Materials database",
-      "dtypeStr": "i",
-      "name": "springer_number_of_compound_class_reference_per_material",
-      "shape": [],
-      "superNames": [
-        "section_springer_compound_class"
-      ]
-    }, {
-      "description": "Contains the information about references related to current material according to Springer Materials",
-      "dtypeStr": "C",
-      "name": "springer_reference",
-      "shape": [],
-      "superNames": [
-        "section_springer_references"
-      ]
-    }, {
-      "description": "Information about the space group number of current material according to Springer Materials",
-      "dtypeStr": "i",
-      "name": "springer_space_group_number",
-      "shape": [],
-      "superNames": [
-        "section_springer_material"
-      ]
-    }, {
-      "description": "Url to the source page in Springer Materials describing the current entry",
-      "dtypeStr": "C",
-      "name": "springer_url",
-      "shape": [],
-      "superNames": [
-        "section_springer_id"
-      ]
-    }, {
-      "description": "Specifies the method used to compute the stress tensor stored in stress_tensor_value. This is an *alternative* to the stress tensor defined in stress_tensor_method, which is stored in stress_tensor.\n\nThis field allows for multiple definitions and evaluated values of the stress tensor, while only one definition is used for, e.g., molecular dynamics and geometry optimization.",
-      "dtypeStr": "C",
-      "name": "stress_tensor_kind",
-      "shape": [],
-      "superNames": [
-        "section_stress_tensor"
-      ]
-    }, {
-      "description": "Specifies the method used to calculate stress_tensor for, e.g., molecular dynamics and geometry optimization.\n\nThe allowed values are:\n\n  * numeric\n  * analytic",
-      "dtypeStr": "C",
-      "name": "stress_tensor_method",
-      "shape": [],
-      "superNames": [
-        "settings_stress_tensor"
-      ]
-    }, {
-      "description": "Contains the final value of the default stress tensor (stress_tensor) and/or the value of the stress tensor (stress_tensor_value) of the kind defined in stress_tensor_kind.",
-      "kindStr": "type_abstract_document_content",
-      "name": "stress_tensor_type",
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": []
-    }, {
-      "description": "Contains the value of the stress tensor of the kind defined in stress_tensor_kind. This is an *alternative* to the stress tensor defined in stress_tensor_method.\n\nThis field allows for multiple definitions and evaluated values of the stress tensor, while only one definition is used for, e.g., molecular dynamics and geometry optimization.",
-      "dtypeStr": "f",
-      "name": "stress_tensor_value",
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "section_stress_tensor",
-        "stress_tensor_type"
-      ],
-      "units": "Pa"
-    }, {
-      "description": "Stores the final value of the default stress tensor consistent with energy_total and calculated with the method specified in stress_tensor_method.\n\nThis value is used (if needed) for, e.g., molecular dynamics and geometry optimization. Alternative definitions of the stress tensor can be assigned with stress_tensor_kind",
-      "dtypeStr": "f",
-      "name": "stress_tensor",
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "section_single_configuration_calculation",
-        "stress_tensor_type"
-      ],
-      "units": "Pa"
-    }, {
-      "derived": true,
-      "description": "Identifies the source of the symmetry information contained within this section. If equal to 'spg_normalized' the information comes from a normalization step.",
-      "dtypeStr": "C",
-      "name": "symmetry_method",
-      "shape": [],
-      "superNames": [
-        "section_symmetry"
-      ]
-    }, {
-      "description": "Is the space group symmorphic? Set to True if all translations are zero.",
-      "dtypeStr": "b",
-      "name": "symmorphic",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "derived": true,
-      "description": "Composition, i.e. cumulative chemical formula with atoms ordered by decreasing atomic number Z.",
-      "dtypeStr": "C",
-      "name": "system_composition",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "derived": true,
-      "description": "Flag set is the configuration is consistent",
-      "dtypeStr": "b",
-      "name": "system_configuration_consistent",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Specifies the name of the system. This information is provided by the user in some codes and is stored here for debugging or visualization purposes.",
-      "dtypeStr": "C",
-      "name": "system_name",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "derived": true,
-      "description": "Composition, i.e. cumulative chemical with atoms ordered by decreasing atomic number Z reweighted so that the sum is close to 100, and values are rounded up, and are stable (i.e. it is a fixed point).",
-      "dtypeStr": "C",
-      "name": "system_reweighted_composition",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "String defining the relationship between the referenced section_system and the present section_system. Often systems are connected for example if a phonon calculation using finite differences is performed the force ealuation is done in a larger supercell but properties such as the phonon band structure are still calculated for the primitive cell. Hence, the need of keeping track of these connected systems. The referenced system is identified via system_to_system_ref.",
-      "dtypeStr": "C",
-      "name": "system_to_system_kind",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_system_to_system_refs"
-      ]
-    }, {
-      "description": "Reference to another system. The kind of relationship between the present and the referenced section_system is specified by system_to_system_kind.",
-      "dtypeStr": "r",
-      "name": "system_to_system_ref",
-      "referencedSections": [
-        "section_system"
-      ],
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_system_to_system_refs"
-      ]
-    }, {
-      "derived": true,
-      "description": "Type of the system ",
-      "dtypeStr": "C",
-      "name": "system_type",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "values": {
-        "1D": "systems with one periodic dimension",
-        "2D": "systems with two periodic dimensions",
-        "Atom": "A single atom",
-        "Bulk": "systems with three periodic dimensions",
-        "Molecule / Cluster": "A system with no periodic dimensions",
-        "Polymer": "systems with one periodic dimension and a minimum thickness along the other axes",
-        "Surface": "systems with two periodic dimensions and a minimum thickness along the third axis"
-      }
-    }, {
-      "description": "Method used to calculate the thermodynamic quantities.\n\nValid values:\n\n  * harmonic",
-      "dtypeStr": "C",
-      "name": "thermodynamical_properties_calculation_method",
-      "superNames": [
-        "section_thermodynamical_properties"
-      ]
-    }, {
-      "description": "Stores the heat capacity per cell unit at constant volume.",
-      "dtypeStr": "f",
-      "name": "thermodynamical_property_heat_capacity_C_v",
-      "shape": [
-        "number_of_thermodynamical_property_values"
-      ],
-      "superNames": [
-        "section_thermodynamical_properties"
-      ],
-      "units": "J*K**(-1)"
-    }, {
-      "description": "Specifies the temperatures at which properties such as the Helmholtz free energy are calculated.",
-      "dtypeStr": "f",
-      "name": "thermodynamical_property_temperature",
-      "shape": [
-        "number_of_thermodynamical_property_values"
-      ],
-      "superNames": [
-        "section_thermodynamical_properties"
-      ],
-      "units": "K"
-    }, {
-      "description": "Stores the wall-clock time needed for a calculation using calculation_method_current. Basically, it tracks the real time that has been elapsed from start to end.",
-      "dtypeStr": "f",
-      "name": "time_calculation",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "time_info",
-        "section_single_configuration_calculation"
-      ],
-      "units": "s"
-    }, {
-      "description": "Stores information on the date and timings of the calculation. They are useful for, e.g., debugging or visualization purposes.",
-      "kindStr": "type_abstract_document_content",
-      "name": "time_info",
-      "superNames": [
-        "accessory_info"
-      ]
-    }, {
-      "description": "Is time-reversal symmetry present?",
-      "dtypeStr": "b",
-      "name": "time_reversal_symmetry",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Stores the end time of the run on CPU 1.",
-      "dtypeStr": "f",
-      "name": "time_run_cpu1_end",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "time_info",
-        "section_run"
-      ],
-      "units": "s"
-    }, {
-      "description": "Stores the start time of the run on CPU 1.",
-      "dtypeStr": "f",
-      "name": "time_run_cpu1_start",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "time_info",
-        "section_run"
-      ],
-      "units": "s"
-    }, {
-      "description": "Stores the end date of the run as time since the *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds. For date and times without a timezone, the default timezone GMT is used.",
-      "dtypeStr": "f",
-      "name": "time_run_date_end",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "time_info",
-        "section_run"
-      ],
-      "units": "s"
-    }, {
-      "description": "Stores the start date of the run as time since the *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds. For date and times without a timezone, the default timezone GMT is used.",
-      "dtypeStr": "f",
-      "name": "time_run_date_start",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "time_info",
-        "section_run"
-      ],
-      "units": "s"
-    }, {
-      "description": "Stores the internal wall-clock time at the end of the run.",
-      "dtypeStr": "f",
-      "name": "time_run_wall_end",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "time_info",
-        "section_run"
-      ],
-      "units": "s"
-    }, {
-      "description": "Stores the internal wall-clock time from the start of the run.",
-      "dtypeStr": "f",
-      "name": "time_run_wall_start",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "time_info",
-        "section_run"
-      ],
-      "units": "s"
-    }, {
-      "description": "Stores the end time of a self-consistent field (SCF) iteration on CPU 1.",
-      "dtypeStr": "f",
-      "name": "time_scf_iteration_cpu1_end",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "time_info",
-        "section_scf_iteration"
-      ],
-      "units": "s"
-    }, {
-      "description": "Stores the start time of a self-consistent field (SCF) iteration on CPU 1.",
-      "dtypeStr": "f",
-      "name": "time_scf_iteration_cpu1_start",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "time_info",
-        "section_scf_iteration"
-      ],
-      "units": "s"
-    }, {
-      "description": "Stores the end date of a self-consistent field (SCF) iteration as time since the *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds. For date and times without a timezone, the default timezone GMT is used.",
-      "dtypeStr": "f",
-      "name": "time_scf_iteration_date_end",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "time_info",
-        "section_scf_iteration"
-      ],
-      "units": "s"
-    }, {
-      "description": "Stores the start date of a self-consistent field (SCF) iteration as time since the *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds. For date and times without a timezone, the default timezone GMT is used.",
-      "dtypeStr": "f",
-      "name": "time_scf_iteration_date_start",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "time_info",
-        "section_scf_iteration"
-      ],
-      "units": "s"
-    }, {
-      "description": "Stores the internal wall-clock time at the end of a self-consistent field (SCF) iteration.",
-      "dtypeStr": "f",
-      "name": "time_scf_iteration_wall_end",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "time_info",
-        "section_scf_iteration"
-      ],
-      "units": "s"
-    }, {
-      "description": "Stores the internal wall-clock time from the start of a self-consistent field (SCF) iteration.",
-      "dtypeStr": "f",
-      "name": "time_scf_iteration_wall_start",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "time_info",
-        "section_scf_iteration"
-      ],
-      "units": "s"
-    }, {
-      "description": "Stores the end time of the *single configuration calculation* (see section_single_configuration_calculation) on CPU 1.",
-      "dtypeStr": "f",
-      "name": "time_single_configuration_calculation_cpu1_end",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "time_info",
-        "section_single_configuration_calculation"
-      ],
-      "units": "s"
-    }, {
-      "description": "Stores the start time of the *single configuration calculation* (see section_single_configuration_calculation) on CPU 1.",
-      "dtypeStr": "f",
-      "name": "time_single_configuration_calculation_cpu1_start",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "time_info",
-        "section_single_configuration_calculation"
-      ],
-      "units": "s"
-    }, {
-      "description": "Stores the end date of the *single configuration calculation* (see section_single_configuration_calculation) as time since the *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds. For date and times without a timezone, the default timezone GMT is used.",
-      "dtypeStr": "f",
-      "name": "time_single_configuration_calculation_date_end",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "time_info",
-        "section_single_configuration_calculation"
-      ],
-      "units": "s"
-    }, {
-      "description": "Stores the start date of the *single configuration calculation* (see section_single_configuration_calculation) as time since the *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds. For date and times without a timezone, the default timezone GMT is used.",
-      "dtypeStr": "f",
-      "name": "time_single_configuration_calculation_date_start",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "time_info",
-        "section_single_configuration_calculation"
-      ],
-      "units": "s"
-    }, {
-      "description": "Stores the internal wall-clock time at the end of the *single configuration calculation* (see section_single_configuration_calculation).",
-      "dtypeStr": "f",
-      "name": "time_single_configuration_calculation_wall_end",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "time_info",
-        "section_single_configuration_calculation"
-      ],
-      "units": "s"
-    }, {
-      "description": "Stores the internal wall-clock time from the start of the *single configuration calculation* (see section_single_configuration_calculation).",
-      "dtypeStr": "f",
-      "name": "time_single_configuration_calculation_wall_start",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "time_info",
-        "section_single_configuration_calculation"
-      ],
-      "units": "s"
-    }, {
-      "description": "Provides the total amount of charge of the system in a run.",
-      "dtypeStr": "i",
-      "name": "total_charge",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ],
-      "units": "C"
-    }, {
-      "derived": true,
-      "description": "Matrix $\\mathbf{P}$ that is used to transform the standardized coordinates to the original coordinates. Together with the vector $\\mathbf{p}$, found in space_group_3D_origin_shift, the transformation between the standardized coordinates $\\mathbf{x}_s$ and original coordinates $\\mathbf{x}$ is then given by $\\mathbf{x}_s = \\mathbf{P} \\mathbf{x} + \\mathbf{p}$.",
-      "dtypeStr": "f",
-      "name": "transformation_matrix",
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "section_symmetry"
-      ]
-    }, {
-      "description": "Describes the Van der Waals method. If skipped or an empty string is used, it means no Van der Waals correction is applied.\n\nAllowed values are:\n\n| Van der Waals method  | Description                               |\n| --------------------- | ----------------------------------------- |\n| `\"\"`                  | No Van der Waals correction               |\n| `\"TS\"`                | A. Tkatchenko and M. Scheffler, [Phys. Rev. Lett. **102**, 073005 (2009)](http://dx.doi.org/10.1103/PhysRevLett.102.073005) |\n| `\"OBS\"`               | F. Ortmann, F. Bechstedt, and W. G. Schmidt, [Phys. Rev. B **73**, 205101 (2006)](http://dx.doi.org/10.1103/PhysRevB.73.205101) |\n| `\"G06\"`               | S. Grimme, [J. Comput. Chem. **27**, 1787 (2006)](http://dx.doi.org/10.1002/jcc.20495) |\n| `\"JCHS\"`              | P. Jurečka, J. Černý, P. Hobza, and D. R. Salahub, [Journal of Computational Chemistry **28**, 555 (2007)](http://dx.doi.org/10.1002/jcc.20570) |\n| `\"MDB\"`               | Many-body dispersion. A. Tkatchenko, R. A. Di Stasio Jr, R. Car, and M. Scheffler, [Physical Review Letters **108**, 236402 (2012)](http://dx.doi.org/10.1103/PhysRevLett.108.236402) and A. Ambrosetti, A. M. Reilly, R. A. Di Stasio Jr, and A. Tkatchenko, [The Journal of Chemical Physics **140**, 18A508 (2014)](http://dx.doi.org/10.1063/1.4865104) |\n| `\"XC\"`                | The method to calculate the Van der Waals energy uses a non-local functional which is described in section_XC_functionals. |",
-      "dtypeStr": "C",
-      "name": "van_der_Waals_method",
-      "shape": [],
-      "superNames": [
-        "settings_van_der_Waals"
-      ]
-    }, {
-      "description": "Holds the vibrational free energy per atom at constant volume.",
-      "dtypeStr": "f",
-      "name": "vibrational_free_energy_at_constant_volume",
-      "shape": [
-        "number_of_thermodynamical_property_values"
-      ],
-      "superNames": [
-        "section_thermodynamical_properties"
-      ],
-      "units": "J"
-    }, {
-      "description": "displacement vectors between grid points along each axis; same indexing rules as lattice_vectors.  In many cases, displacements and number of points are related to lattice_vectors through: [displacement] * [number of points + N] = [lattice_vector],where N is 1 for periodic directions and 0 for non-periodic ones",
-      "dtypeStr": "f",
-      "name": "volumetric_data_displacements",
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "section_volumetric_data"
-      ],
-      "units": "m"
-    }, {
-      "description": "The kind of function, e.g. density, potential_hartree, potential_effective.  The unit of measurement for \"volumetric_data_values\" depends on the kind: Densities are 1/m^3 and potentials are J/m^3.  See [full specification on the wiki](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/volumetric-data).",
-      "dtypeStr": "C",
-      "name": "volumetric_data_kind",
-      "shape": [],
-      "superNames": [
-        "section_volumetric_data"
-      ]
-    }, {
-      "description": "number of functions stored",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "volumetric_data_multiplicity",
-      "shape": [],
-      "superNames": [
-        "section_volumetric_data"
-      ]
-    }, {
-      "description": "number of points along x axis",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "volumetric_data_nx",
-      "shape": [],
-      "superNames": [
-        "section_volumetric_data"
-      ]
-    }, {
-      "description": "number of points along y axis",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "volumetric_data_ny",
-      "shape": [],
-      "superNames": [
-        "section_volumetric_data"
-      ]
-    }, {
-      "description": "number of points along z axis",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "volumetric_data_nz",
-      "shape": [],
-      "superNames": [
-        "section_volumetric_data"
-      ]
-    }, {
-      "description": "location of the first grid point; same coordinate system as atom_positions when applicable.",
-      "dtypeStr": "f",
-      "name": "volumetric_data_origin",
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "section_volumetric_data"
-      ]
-    }, {
-      "description": "Array of shape (multiplicity, nx, ny, nz) containing the values.  The units of these values depend on which kind of data the values represent; see \"volumetric_data_kind\".",
-      "dtypeStr": "f",
-      "name": "volumetric_data_values",
-      "shape": [
-        "volumetric_data_multiplicity",
-        "volumetric_data_nx",
-        "volumetric_data_ny",
-        "volumetric_data_nz"
-      ],
-      "superNames": [
-        "section_volumetric_data"
-      ]
-    }, {
-      "derived": true,
-      "description": "Wyckoff letters for atoms in the original cell.",
-      "dtypeStr": "C",
-      "name": "wyckoff_letters_original",
-      "shape": [
-        "number_of_atoms"
-      ],
-      "superNames": [
-        "section_original_system"
-      ]
-    }, {
-      "derived": true,
-      "description": "Wyckoff letters for atoms in the primitive cell.",
-      "dtypeStr": "C",
-      "name": "wyckoff_letters_primitive",
-      "shape": [
-        "number_of_atoms_primitive"
-      ],
-      "superNames": [
-        "section_primitive_system"
-      ]
-    }, {
-      "derived": true,
-      "description": "Wyckoff letters for atoms in the standardized cell.",
-      "dtypeStr": "C",
-      "name": "wyckoff_letters_std",
-      "shape": [
-        "number_of_atoms_std"
-      ],
-      "superNames": [
-        "section_std_system"
-      ]
-    }, {
-      "derived": true,
-      "description": "This value describes a DFT exchange-correlation (XC) functional used for evaluating the energy value stored in energy_XC_functional and related quantities (e.g., forces).\n\nIt is a unique short name obtained by combining the data stored in section_XC_functionals, more specifically by combining different XC_functional_name as described in the [XC_functional wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional).",
-      "dtypeStr": "C",
-      "name": "XC_functional",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "settings_XC_functional",
-        "settings_physical_parameter"
-      ]
-    }, {
-      "description": "Provides the name of one of the exchange and/or correlation (XC) functionals combined in XC_functional.\n\nThe valid unique names that can be used are listed in the [XC_functional wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional).\n\n*NOTE*: This value should refer to a correlation, an exchange or an exchange-correlation functional only.",
-      "dtypeStr": "C",
-      "name": "XC_functional_name",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_XC_functionals",
-        "settings_physical_parameter"
-      ]
-    }, {
-      "description": "Contains an associative list of non-default values of the parameters for the functional declared in XC_functional_name of the section_XC_functionals section.\n\nFor example, if a calculations using a hybrid XC functional (e.g., HSE06) specifies a user-given value of the mixing parameter between exact and GGA exchange, then this non-default value is stored in this metadata.\n\nThe labels and units of these values are defined in the paragraph dedicated to the specified functional declared in XC_functional_name of the [XC_functional wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional).\n\nIf this metadata is not given, the default parameter values for the XC_functional_name are assumed.",
-      "dtypeStr": "D",
-      "name": "XC_functional_parameters",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_XC_functionals",
-        "settings_physical_parameter"
-      ]
-    }, {
-      "description": "Provides the value of the weight for the exchange, correlation, or exchange-correlation functional declared in XC_functional_name (see section_XC_functionals).\n\nThis weight is used in the linear combination of the different XC functional names (XC_functional_name) in different section_XC_functionals sections to form the XC_functional used for evaluating energy_XC_functional and related quantities.\n\nIf not specified then the default is set to 1.",
-      "dtypeStr": "f",
-      "name": "XC_functional_weight",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_XC_functionals",
-        "settings_physical_parameter"
-      ]
-    }, {
-      "derived": true,
-      "description": "Describes the exchange correlation (XC) method used for evaluating the XC energy (energy_XC). Differently from XC_functional, perturbative treatments are also accounted for, where the string contains the reference to both the perturbative (e.g., MP2) and the starting point (e.g, Hartree-Fock) XC method defined in the section section_method.\n\nThe value consists of XC_method_current concatenated with the `@` character and the XC method (XC_method) defined in section_method that is referred to by method_to_method_ref where method_to_method_kind = \"starting_point_method\".",
-      "dtypeStr": "C",
-      "name": "XC_method",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "settings_XC"
-      ]
-    }, {
-      "derived": true,
-      "description": "Identifies the exchange correlation (XC) method used for energy_XC and related quantities in a standardized short form as a string.\n\nIt is built by joining the values in the following order using the underscore `_` character: electronic_structure_method, XC_functional, self_interaction_correction_method, van_der_Waals_method and relativity_method.\n\nIf any of the methods listed in the string contain non-standard settings, then the first 10 characters of the Base64 URL encoding of SHA 512 checksum of a normalized JSON with all non-redundant non-derived settings_XC are appended to the the string preceded by an underscore.\n\nWith empty strings, the underscore `_` character is skipped.\n\nIf the method defined in the section_method section is perturbative, the XC_method_current contains only the perturbative method, not the starting point (e.g. the DFT XC functional used as a starting point for a RPA perturbative calculation). In this case, the string that contains both the perturbative and starting point method is stored in XC_method.",
-      "dtypeStr": "C",
-      "name": "XC_method_current",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "settings_XC"
-      ]
-    }, {
-      "description": "Describes the zero-point vibrations method. If skipped or an empty string is used, it means no zero-point vibrations correction is applied.",
-      "dtypeStr": "C",
-      "name": "zero_point_method",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "The chemical composition as full formula of the system, based on atom species.",
-      "dtypeStr": "C",
-      "name": "chemical_composition",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "The chemical composition as reduced formula of the system, based on atom species.",
-      "dtypeStr": "C",
-      "name": "chemical_composition_reduced",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "The chemical composition as reduced bulk formula of the system, based on atom species.",
-      "dtypeStr": "C",
-      "name": "chemical_composition_bulk_reduced",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }
-  ]
-}
diff --git a/gulpparser/nomad_meta_info/qbox.nomadmetainfo.json b/gulpparser/nomad_meta_info/qbox.nomadmetainfo.json
deleted file mode 100644
index 23cdd37eed3ffd35032e227493f07d96945f671a..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/qbox.nomadmetainfo.json
+++ /dev/null
@@ -1,405 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the qbox parser",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "x component of atomic force",
-      "dtypeStr": "f",
-      "name": "x_qbox_atom_force_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "N"
-    }, {
-      "description": "y component of atomic force",
-      "dtypeStr": "f",
-      "name": "x_qbox_atom_force_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "N"
-    }, {
-      "description": "z component of atomic force",
-      "dtypeStr": "f",
-      "name": "x_qbox_atom_force_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "N"
-    }, {
-      "description": "atom dynamics control variable",
-      "dtypeStr": "C",
-      "name": "x_qbox_atoms_dyn",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "cell dynamics control variable",
-      "dtypeStr": "C",
-      "name": "x_qbox_cell_dyn",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "xc function",
-      "dtypeStr": "C",
-      "name": "x_qbox_functional_name",
-      "shape": [],
-      "superNames": [
-        "x_qbox_section_functionals"
-      ]
-    }, {
-      "description": "x component of dipole",
-      "dtypeStr": "f",
-      "name": "x_qbox_dipole_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_qbox_section_dipole"
-      ],
-      "units": "electron Bohr"
-    }, {
-      "description": "y component of dipole",
-      "dtypeStr": "f",
-      "name": "x_qbox_dipole_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_qbox_section_dipole"
-      ],
-      "units": "electron Bohr"
-    }, {
-      "description": "z component of dipole",
-      "dtypeStr": "f",
-      "name": "x_qbox_dipole_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_qbox_section_dipole"
-      ],
-      "units": "electron Bohr"
-    }, {
-      "description": "plane-wave basis energy cutoff, according to qbox,  it must given in Rydberg units.",
-      "dtypeStr": "f",
-      "name": "x_qbox_ecut",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ],
-      "units": "J"
-    }, {
-      "description": "x component of efield",
-      "dtypeStr": "f",
-      "name": "x_qbox_efield_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ],
-      "units": "Hartree/(electron*Bohr)"
-    }, {
-      "description": "y component of efield",
-      "dtypeStr": "f",
-      "name": "x_qbox_efield_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ],
-      "units": "Hartree/(electron*Bohr)"
-    }, {
-      "description": "z component of efield",
-      "dtypeStr": "f",
-      "name": "x_qbox_efield_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ],
-      "units": "Hartree/(electron*Bohr)"
-    }, {
-      "description": "labels of atom",
-      "dtypeStr": "C",
-      "name": "x_qbox_geometry_atom_labels",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "x component of atomic position",
-      "dtypeStr": "f",
-      "name": "x_qbox_geometry_atom_positions_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "y component of atomic position",
-      "dtypeStr": "f",
-      "name": "x_qbox_geometry_atom_positions_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "z component of atomic position",
-      "dtypeStr": "f",
-      "name": "x_qbox_geometry_atom_positions_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "x component of vector of unit cell",
-      "dtypeStr": "f",
-      "name": "x_qbox_geometry_lattice_vector_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "y component of vector of unit cell",
-      "dtypeStr": "f",
-      "name": "x_qbox_geometry_lattice_vector_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "z component of vector of unit cell",
-      "dtypeStr": "f",
-      "name": "x_qbox_geometry_lattice_vector_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "x component of atomic position in maximally localized Wannier functions(MLWF)",
-      "dtypeStr": "f",
-      "name": "x_qbox_geometry_MLWF_atom_positions_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_qbox_section_MLWF"
-      ],
-      "units": "m"
-    }, {
-      "description": "y component of atomic position in maximally localized Wannier functions(MLWF)",
-      "dtypeStr": "f",
-      "name": "x_qbox_geometry_MLWF_atom_positions_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_qbox_section_MLWF"
-      ],
-      "units": "m"
-    }, {
-      "description": "z component of atomic position in maximally localized Wannier functions(MLWF)",
-      "dtypeStr": "f",
-      "name": "x_qbox_geometry_MLWF_atom_positions_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_qbox_section_MLWF"
-      ],
-      "units": "m"
-    }, {
-      "description": "spread of atomic position in maximally localized Wannier functions(MLWF)",
-      "dtypeStr": "f",
-      "name": "x_qbox_geometry_MLWF_atom_spread",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_qbox_section_MLWF"
-      ],
-      "units": "m"
-    }, {
-      "description": "weight k point",
-      "dtypeStr": "f",
-      "name": "x_qbox_k_point_weight",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "x component of vector of k point",
-      "dtypeStr": "f",
-      "name": "x_qbox_k_point_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "y component of vector of k point",
-      "dtypeStr": "f",
-      "name": "x_qbox_k_point_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "z component of vector of k point",
-      "dtypeStr": "f",
-      "name": "x_qbox_k_point_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "compute node",
-      "dtypeStr": "C",
-      "name": "x_qbox_nodename",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "-",
-      "kindStr": "type_section",
-      "name": "x_qbox_section_dipole",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "-",
-      "kindStr": "type_section",
-      "name": "x_qbox_section_efield",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "-",
-      "kindStr": "type_section",
-      "name": "x_qbox_section_MLWF",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "-",
-      "kindStr": "type_section",
-      "name": "x_qbox_section_stress_tensor",
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "-",
-      "kindStr": "type_section",
-      "name": "x_qbox_section_functionals",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "xx component of stress tensor",
-      "dtypeStr": "f",
-      "name": "x_qbox_stress_tensor_xx",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_qbox_section_stress_tensor"
-      ],
-      "units": "Pa"
-    }, {
-      "description": "xy component of stress tensor",
-      "dtypeStr": "f",
-      "name": "x_qbox_stress_tensor_xy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_qbox_section_stress_tensor"
-      ],
-      "units": "Pa"
-    }, {
-      "description": "xz component of stress tensor",
-      "dtypeStr": "f",
-      "name": "x_qbox_stress_tensor_xz",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_qbox_section_stress_tensor"
-      ],
-      "units": "Pa"
-    }, {
-      "description": "yy component of stress tensor",
-      "dtypeStr": "f",
-      "name": "x_qbox_stress_tensor_yy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_qbox_section_stress_tensor"
-      ],
-      "units": "Pa"
-    }, {
-      "description": "yz component of stress tensor",
-      "dtypeStr": "f",
-      "name": "x_qbox_stress_tensor_yz",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_qbox_section_stress_tensor"
-      ],
-      "units": "Pa"
-    }, {
-      "description": "zz component of stress tensor",
-      "dtypeStr": "f",
-      "name": "x_qbox_stress_tensor_zz",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_qbox_section_stress_tensor"
-      ],
-      "units": "Pa"
-    }, {
-      "description": "The xml file used in this calculation",
-      "dtypeStr": "C",
-      "name": "x_qbox_loading_xml_file",
-      "shape": [],
-      "superNames": [
-        "x_qbox_section_xml_file"
-      ]
-   }, {
-      "description": "-",
-      "kindStr": "type_section",
-      "name": "x_qbox_section_xml_file",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "wave function dynamics control variable",
-      "dtypeStr": "C",
-      "name": "x_qbox_wf_dyn",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/quantum_espresso.nomadmetainfo.json b/gulpparser/nomad_meta_info/quantum_espresso.nomadmetainfo.json
deleted file mode 100644
index 9d5b6d2e3ebc0f9efc6f317ad3beaeb24ab3aab1..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/quantum_espresso.nomadmetainfo.json
+++ /dev/null
@@ -1,3289 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the Quantum Espresso parser, all names are expected to start with qe_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [
-    {
-      "description": "Name of program from Quantum Espresso suite",
-      "name": "x_qe_program_name",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "description": "Filename input was read from",
-      "name": "x_qe_input_filename",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "description": "Temporary: Warnings from Quantum Espresso",
-      "name": "x_qe_t_warning",
-      "dtypeStr": "C",
-      "shape": [],
-      "repeats": true,
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "description": "Warnings from Quantum Espresso",
-      "name": "x_qe_warning",
-      "dtypeStr": "C",
-      "shape": [],
-      "repeats": true,
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_qe_section_parallel",
-      "kindStr": "type_section",
-      "description": "section for run-time parallization options of Quantum Espresso",
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_qe_section_compile_options",
-      "kindStr": "type_section",
-      "description": "section for compile-time options of Quantum Espresso",
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "description": "Maximum number of different atom species",
-      "name": "x_qe_ntypx",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "x_qe_section_compile_options"
-      ]
-    },
-    {
-      "description": "Maximum dimension of radial grid (Pseudopotential)",
-      "name": "x_qe_ndmx",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "x_qe_section_compile_options"
-      ]
-    },
-    {
-      "description": "Maximum number of k-points",
-      "name": "x_qe_npk",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "x_qe_section_compile_options"
-      ]
-    },
-    {
-      "description": "Maximum non local angular momentum (Pseudopotential)",
-      "name": "x_qe_lmaxx",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "x_qe_section_compile_options"
-      ]
-    },
-    {
-      "description": "Maximum number of beta functions (Pseudopotential)",
-      "name": "x_qe_nbrx",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "x_qe_section_compile_options"
-      ]
-    },
-    {
-      "description": "Maximum number of coefficients in Q smoothing (Pseudopotential)",
-      "name": "x_qe_nqfx",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "x_qe_section_compile_options"
-      ]
-    },
-    {
-      "description": "Maximum number of atomic wavefunctions per Pseudopotential",
-      "name": "x_qe_nchix",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "x_qe_section_compile_options"
-      ]
-    },
-    {
-      "name": "x_qe_t_section_pp_report",
-      "kindStr": "type_section",
-      "description": "section to collect 'pseudopotential report' information in new QE, used only for 'old', non-UPF pseudopotentials",
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Temporary: PP report: species number",
-      "name": "x_qe_t_pp_report_species",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "x_qe_t_section_pp_report"
-      ]
-    },
-    {
-      "description": "Temporary: PP report: pp version",
-      "name": "x_qe_t_pp_report_version",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "x_qe_t_section_pp_report"
-      ]
-    },
-    {
-      "description": "Temporary: PP report: parsed line",
-      "name": "x_qe_t_pp_report_line",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "x_qe_t_section_pp_report"
-      ]
-    },
-    {
-      "name": "x_qe_t_section_pp_warning",
-      "kindStr": "type_section",
-      "description": "section to collect 'pseudopotential warning' information in old QE",
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Temporary: renormalized WFCs in pseudopotential: pp index",
-      "name": "x_qe_t_pp_warning_idx",
-      "shape": [],
-      "dtypeStr": "i",
-      "superNames": [
-        "x_qe_t_section_pp_warning"
-      ]
-    },
-    {
-      "description": "Temporary: renormalized WFCs in pseudopotential: filename",
-      "name": "x_qe_t_pp_warning_filename",
-      "shape": [],
-      "dtypeStr": "C",
-      "superNames": [
-        "x_qe_t_section_pp_warning"
-      ]
-    },
-    {
-      "description": "Temporary: renormalized WFCs in pseudopotential: pseudo-wavefunction index",
-      "name": "x_qe_t_pp_warning_wfcidx",
-      "shape": [],
-      "dtypeStr": "i",
-      "superNames": [
-        "x_qe_t_section_pp_warning"
-      ]
-    },
-    {
-      "description": "Temporary: renormalized WFCs in pseudopotential: pseudo-wavefunction label",
-      "name": "x_qe_t_pp_warning_wfclabel",
-      "shape": [],
-      "dtypeStr": "C",
-      "superNames": [
-        "x_qe_t_section_pp_warning"
-      ]
-    },
-    {
-      "description": "Temporary: renormalized WFCs in pseudopotential: pseudo-wavefunction original norm",
-      "name": "x_qe_t_pp_warning_wfcnorm",
-      "shape": [],
-      "dtypeStr": "f",
-      "superNames": [
-        "x_qe_t_section_pp_warning"
-      ]
-    },
-    {
-      "description": "Number of OpenMP threads",
-      "name": "x_qe_nthreads",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "x_qe_section_parallel"
-      ]
-    },
-    {
-      "description": "Number of MPI ranks",
-      "name": "x_qe_nproc",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "x_qe_section_parallel"
-      ]
-    },
-    {
-      "description": "Number of K-Point pools",
-      "name": "x_qe_npool",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "x_qe_section_parallel"
-      ]
-    },
-    {
-      "description": "Parallelization compile-time options",
-      "name": "x_qe_compile_parallel_version",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "x_qe_section_compile_options"
-      ]
-    },
-    {
-      "description": "Temporary: DFT-D species label",
-      "name": "x_qe_t_species_dispersion_correction_label",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Temporary: DFT-D species vdW radius",
-      "name": "x_qe_t_species_dispersion_correction_vdw_radius",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Temporary: DFT-D species C6 coefficient",
-      "name": "x_qe_t_species_dispersion_correction_C6",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Calculation includes semi-empirical DFT-D dispersion correction",
-      "name": "x_qe_dispersion_correction",
-      "dtypeStr": "b",
-      "shape": [],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "DFT-D species vdW radius",
-      "name": "x_qe_dispersion_correction_vdw_radius",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_method_atom_kind"]
-    },
-    {
-      "description": "DFT-D species C6 coefficient",
-      "name": "x_qe_dispersion_correction_C6",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_method_atom_kind"]
-    },
-    {
-      "description": "Usage of gamma-only optimized algorithms",
-      "name": "x_qe_gamma_algorithms",
-      "dtypeStr": "b",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Exact-exchange k+q grid is the same as k grid (flag)",
-      "name": "x_qe_exx_grid_same_as_k_grid",
-      "dtypeStr": "b",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Algorithm used in subspace diagonalization",
-      "name": "x_qe_diagonalization_algorithm",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_sticks_sum_dense",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_sticks_sum_smooth",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_sticks_sum_PW",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_sticks_sum_G_dense",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_sticks_sum_G_smooth",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_sticks_sum_G_PW",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_sticks_tot_dense",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_sticks_tot_smooth",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_sticks_tot_PW",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_sticks_old",
-      "dtypeStr": "C",
-      "shape": [],
-      "repeats": true,
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Temporary: radius used to integrate charge/magnetization over (per species)",
-      "name": "x_qe_t_species_integration_radius",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Radius used to integrate charge/magnetization over (per species)",
-      "name": "x_qe_species_integration_radius",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_method_atom_kind"]
-    },
-    {
-      "description": "Temporary: radius used to integrate charge/magnetization over (per species), species index",
-      "name": "x_qe_t_species_integration_radius_idx",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Bravais lattice index, constant during a run",
-      "name": "x_qe_ibrav",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Lattice Parameter 'a', constant during a run and used as unit in other quantities",
-      "name": "x_qe_alat",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Volume of unit cell",
-      "name": "x_qe_cell_volume",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Number of Atom species, a.k.a. unique Atom labels; a label may include symmetry-breaking suffices, e.g. 'Fe1' and 'Fe2', as some quantities can only prescribed per species and not per site",
-      "name": "x_qe_number_of_species",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Temporary: Number of electrons in system",
-      "name": "x_qe_t_number_of_electrons",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "configuration_core"
-      ]
-    },
-    {
-      "description": "Temporary: Number of electrons in system (spin up)",
-      "name": "x_qe_t_number_of_electrons_up",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "configuration_core"
-      ]
-    },
-    {
-      "description": "Temporary: Number of electrons in system (spin down)",
-      "name": "x_qe_t_number_of_electrons_down",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "configuration_core"
-      ]
-    },
-    {
-      "description": "Number of Kohn-Sham states/bands",
-      "name": "x_qe_number_of_states",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Cutoff for defining the direct-space grid used to compute Fock exchange in EXX",
-      "name": "x_qe_fock_operator_cutoff",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Short name of User-enforced XC functional; overrides the setting implied by the pseudopotentials",
-      "name": "x_qe_t_xc_functional_shortname_enforced",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Convergence threshold for potentials",
-      "name": "x_qe_potential_convergence_threshold",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Mixing scheme: parameter beta",
-      "name": "x_qe_potential_mixing_beta",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Mixing scheme: number of previous iterations",
-      "name": "x_qe_potential_mixing_iterations",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Mixing scheme: type of mixing",
-      "name": "x_qe_potential_mixing_scheme",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "True if the user enforced setting the XC functional; overrides the setting implied by the pseudopotentials",
-      "name": "x_qe_xc_functional_user_enforced",
-      "dtypeStr": "b",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Short name of XC functional used in calculation",
-      "name": "x_qe_xc_functional_shortname",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "QE Index number representation of XC functional",
-      "name": "x_qe_xc_functional_num",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Name of XC functional component in Quantum Espresso context",
-      "name": "x_qe_xc_name",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_XC_functionals"
-      ]
-    },
-    {
-      "description": "Name of XC functional (density exchange component) in Quantum Espresso context",
-      "name": "x_qe_xc_iexch_name",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Name of XC functional (density correlation component) in Quantum Espresso context",
-      "name": "x_qe_xc_icorr_name",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Name of XC functional (gradient exchange component) in Quantum Espresso context",
-      "name": "x_qe_xc_igcx_name",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Name of XC functional (gradient correlation component) in Quantum Espresso context",
-      "name": "x_qe_xc_igcc_name",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Name of XC functional (meta-gga component) in Quantum Espresso context",
-      "name": "x_qe_xc_imeta_name",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Name of XC functional (Van-der-Waals non-local component) in Quantum Espresso context",
-      "name": "x_qe_xc_inlc_name",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Quantum Espresso comment about XC functional (density exchange component) ",
-      "name": "x_qe_xc_iexch_comment",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Quantum Espresso comment about XC functional (density correlation component) ",
-      "name": "x_qe_xc_icorr_comment",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Quantum Espresso comment about XC functional (gradient exchange component) ",
-      "name": "x_qe_xc_igcx_comment",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Quantum Espresso comment about XC functional (gradient correlation component) ",
-      "name": "x_qe_xc_igcc_comment",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Quantum Espresso comment about XC functional (meta-gga component) ",
-      "name": "x_qe_xc_imeta_comment",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Quantum Espresso comment about XC functional (Van-der-Waals non-local component) ",
-      "name": "x_qe_xc_inlc_comment",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Quantum Espresso internal code-specific index of XC functional (density exchange component) ",
-      "name": "x_qe_xc_iexch",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Quantum Espresso internal code-specific index of XC functional (density correlation component) ",
-      "name": "x_qe_xc_icorr",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Quantum Espresso internal code-specific index of XC functional (gradient exchange component) ",
-      "name": "x_qe_xc_igcx",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Quantum Espresso internal code-specific index of XC functional (gradient correlation component) ",
-      "name": "x_qe_xc_igcc",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Quantum Espresso internal code-specific index of XC functional (meta-gga component) ",
-      "name": "x_qe_xc_imeta",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Quantum Espresso internal code-specific index of XC functional (Van-der-Waals non-local component) ",
-      "name": "x_qe_xc_inlc",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Quantum Espresso comment about meaning of XC functional component",
-      "name": "x_qe_xc_comment",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_XC_functionals"
-      ]
-    },
-    {
-      "description": "Name of Index within Quantum Espresso where XC functional component was set from",
-      "name": "x_qe_xc_index_name",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_XC_functionals"
-      ]
-    },
-    {
-      "description": "Index value within Quantum Espresso where XC functional component was set from",
-      "name": "x_qe_xc_index",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_XC_functionals"
-      ]
-    },
-    {
-      "description": "Temporary: store fraction of exact-exchange before defining section_xc_functionals",
-      "name": "x_qe_t_exact_exchange_fraction",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Fraction of exact-exchange in EXX-refinement",
-      "name": "x_qe_exact_exchange_fraction",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Maximum number of ionic+electronic steps in dynamics (MD/relax) calculation",
-      "name": "x_qe_md_max_steps",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Mass of cell in MD/relax calculation",
-      "name": "x_qe_md_cell_mass",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Finite E-field: direction",
-      "name": "x_qe_berry_efield_direction",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Berry phase with E-field: intensity",
-      "name": "x_qe_berry_efield_intensity",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Berry phase with E-field: number of k-points in string",
-      "name": "x_qe_berry_efield_strings_nk",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Berry phase with E-field: number of iterative cycles",
-      "name": "x_qe_berry_efield_niter",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Berry phase with E-field: flag if berry-efield-calc was done",
-      "name": "x_qe_berry_efield",
-      "dtypeStr": "b",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Temporary: iteration per-site magnetization data, atom index",
-      "name": "x_qe_t_iter_mpersite_idx",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },
-    {
-      "description": "Temporary: iteration per-site magnetization data, atom charge",
-      "name": "x_qe_t_iter_mpersite_charge",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },
-    {
-      "description": "Temporary: iteration per-site magnetization data, atom magnetization",
-      "name": "x_qe_t_iter_mpersite_magn",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },
-    {
-      "description": "Temporary: iteration per-site magnetization data, constraints",
-      "name": "x_qe_t_iter_mpersite_constr",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },
-    {
-      "description": "iteration per-site magnetization data, atom index",
-      "name": "x_qe_iter_mpersite_idx",
-      "dtypeStr": "i",
-      "shape": ["number_of_atoms"],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },
-    {
-      "description": "iteration per-site magnetization data, atom charge",
-      "name": "x_qe_iter_mpersite_charge",
-      "dtypeStr": "f",
-      "shape": ["number_of_atoms"],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },
-    {
-      "description": "iteration per-site magnetization data, atom magnetization",
-      "name": "x_qe_iter_mpersite_magn",
-      "dtypeStr": "f",
-      "shape": ["number_of_atoms"],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },
-    {
-      "description": "iteration per-site magnetization data, constraints",
-      "name": "x_qe_iter_mpersite_constr",
-      "dtypeStr": "f",
-      "shape": ["number_of_atoms"],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },
-    {
-      "description": "E-field: expectation value of exp(iGx), real part, in iteration",
-      "name": "x_qe_iteration_efield_eeigx_re",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },
-    {
-      "description": "E-field: expectation value of exp(iGx), imaginary part, in iteration",
-      "name": "x_qe_iteration_efield_eeigx_im",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },
-    {
-      "description": "E-field: Electronic dipole, in iteration",
-      "name": "x_qe_iteration_efield_dipole_electronic",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },
-    {
-      "description": "E-field: Ionic dipole, in iteration",
-      "name": "x_qe_iteration_efield_dipole_ionic",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },
-    {
-      "description": "Temporary: spin-orbit msg: magnetic mode (non-)collinear / (non-)magnetic",
-      "name": "x_qe_t_spin_orbit_magn",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Temporary: spin-orbit msg: with/without spin-orbit",
-      "name": "x_qe_t_spin_orbit_mode",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Spin-orbit coupling flag: with/without spin-orbit",
-      "name": "x_qe_spin_orbit",
-      "dtypeStr": "b",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Noncollinear spin mode",
-      "name": "x_qe_spin_noncollinear",
-      "dtypeStr": "b",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Temporary storage for QE cell dimensions",
-      "name": "x_qe_t_celldm",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "QE cell dimensions",
-      "name": "x_qe_celldm",
-      "dtypeStr": "f",
-      "shape": [
-        6
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Temporary storage for supercell translation vector in fractional coordinates, x-component",
-      "name": "x_qe_t_vec_supercell_x",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Temporary storage for supercell translation vector in fractional coordinates, y-component",
-      "name": "x_qe_t_vec_supercell_y",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Temporary storage for supercell translation vector in fractional coordinates, z-component",
-      "name": "x_qe_t_vec_supercell_z",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Supercell translation vector(s) in fractional coordinates",
-      "name": "x_qe_vec_supercell",
-      "dtypeStr": "f",
-      "shape": [
-          "x_qe_number_of_supercell_translations",
-          3
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Supercell flag",
-      "name": "x_qe_supercell",
-      "dtypeStr": "b",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Temporary storage for direct lattice vectors, units",
-      "name": "x_qe_t_vec_a_units",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Temporary storage for direct lattice vectors, x-component",
-      "name": "x_qe_t_vec_a_x",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Temporary storage for direct lattice vectors, y-component",
-      "name": "x_qe_t_vec_a_y",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Temporary storage for direct lattice vectors, z-component",
-      "name": "x_qe_t_vec_a_z",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Temporary storage for reciprocal lattice vectors, x-component",
-      "name": "x_qe_t_vec_b_x",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Temporary storage for reciprocal lattice vectors, y-component",
-      "name": "x_qe_t_vec_b_y",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Temporary storage for reciprocal lattice vectors, z-component",
-      "name": "x_qe_t_vec_b_z",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Reciprocal Lattice vectors (in Cartesian coordinates). The first index runs over the $x,y,z$ Cartesian coordinates, and the second index runs over the 3 lattice vectors.",
-      "dtypeStr": "f",
-      "name": "x_qe_reciprocal_cell",
-      "repeats": false,
-      "shape": [
-        3,
-        3
-      ],
-      "superNames": [
-        "configuration_core"
-      ],
-      "units": "1/m"
-    },
-    {
-      "name": "x_qe_t_section_pseudopotential",
-      "kindStr": "type_section",
-      "description": "pseudo-section for collecting pseudopotential data (atomic number lookup requires table printed later in output)",
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Temporary: Index of Pseudopotential on Espresso side",
-      "name": "x_qe_t_pp_idx",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "i",
-      "superNames": [
-        "x_qe_t_section_pseudopotential"
-      ]
-    },
-    {
-      "description": "Temporary: Radial grid of Pseudopotential on Espresso side",
-      "name": "x_qe_t_pp_ndmx",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "i",
-      "superNames": [
-        "x_qe_t_section_pseudopotential"
-      ]
-    },
-    {
-      "description": "Temporary: Label of Pseudopotential on Espresso side",
-      "name": "x_qe_t_pp_label",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "C",
-      "superNames": [
-        "x_qe_t_section_pseudopotential"
-      ]
-    },
-    {
-      "description": "Filename of pseudopotential",
-      "name": "x_qe_t_pp_filename",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "C",
-      "superNames": [
-        "x_qe_t_section_pseudopotential"
-      ]
-    },
-    {
-      "description": "Temporary: Type of pseudopotential, e.g. 'Norm-conserving' or 'Ultrasoft'",
-      "name": "x_qe_t_pp_type",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "C",
-      "superNames": [
-        "x_qe_t_section_pseudopotential"
-      ]
-    },
-    {
-      "description": "Temporary: MD5 checksum of pseudopotential file",
-      "name": "x_qe_t_pp_md5sum",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "C",
-      "superNames": [
-        "x_qe_t_section_pseudopotential"
-      ]
-    },
-    {
-      "description": "Temporary: comment about pseudopotential",
-      "name": "x_qe_t_pp_comment",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "C",
-      "superNames": [
-        "x_qe_t_section_pseudopotential"
-      ]
-    },
-    {
-      "description": "Temporary: number of integration directions (PAW)",
-      "name": "x_qe_t_pp_integral_ndirections",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "i",
-      "superNames": [
-        "x_qe_t_section_pseudopotential"
-      ]
-    },
-    {
-      "description": "Temporary: maximum l for which integration is exact (PAW)",
-      "name": "x_qe_t_pp_integral_lmax_exact",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "i",
-      "superNames": [
-        "x_qe_t_section_pseudopotential"
-      ]
-    },
-    {
-      "description": "Temporary: shape of augmentation charge",
-      "name": "x_qe_t_pp_augmentation_shape",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "C",
-      "superNames": [
-        "x_qe_t_section_pseudopotential"
-      ]
-    },
-    {
-      "description": "Temporary: Number of Valence electrons in pseudopotential",
-      "name": "x_qe_t_pp_valence",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "f",
-      "superNames": [
-        "x_qe_t_section_pseudopotential"
-      ]
-    },
-    {
-      "description": "Temporary: Number of beta functions in pseudopotential on Espresso side",
-      "name": "x_qe_t_pp_nbeta",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "i",
-      "superNames": [
-        "x_qe_t_section_pseudopotential"
-      ]
-    },
-    {
-      "description": "Temporary: beta function l index in pseudopotential on Espresso side",
-      "name": "x_qe_t_pp_l_idx",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "i",
-      "superNames": [
-        "x_qe_t_section_pseudopotential"
-      ]
-    },
-    {
-      "description": "Temporary: beta function l in pseudopotential on Espresso side",
-      "name": "x_qe_t_pp_l",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "i",
-      "superNames": [
-        "x_qe_t_section_pseudopotential"
-      ]
-    },
-    {
-      "description": "Temporary: Number of coefficients in pseudopotential",
-      "name": "x_qe_t_pp_ncoefficients",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "i",
-      "superNames": [
-        "x_qe_t_section_pseudopotential"
-      ]
-    },
-    {
-      "description": "Temporary: Inner Radii of pseudopotential",
-      "name": "x_qe_t_rinner",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "C",
-      "superNames": [
-        "x_qe_t_section_pseudopotential"
-      ]
-    },
-    {
-      "description": "Temporary: renormalized WFCs in pseudopotential: filename",
-      "name": "x_qe_t_pp_renormalized_filename",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "C",
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Temporary: renormalized WFCs in pseudopotential",
-      "name": "x_qe_t_pp_renormalized_wfc",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "C",
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Temporary: renormalized WFCs in pseudopotential",
-      "name": "x_qe_pp_renormalized_wfc",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "C",
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    },
-    {
-      "description": "Index of Pseudopotential on Espresso side",
-      "name": "x_qe_pp_idx",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "i",
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    },
-    {
-      "description": "Label of Pseudopotential on Espresso side",
-      "name": "x_qe_pp_label",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "C",
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    },
-    {
-      "description": "Filename of pseudopotential",
-      "name": "x_qe_pp_filename",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "C",
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    },
-    {
-      "description": "Type of pseudopotential, e.g. 'Norm-conserving' or 'Ultrasoft'",
-      "name": "x_qe_pp_type",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "C",
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    },
-    {
-      "description": "MD5 checksum of pseudopotential file",
-      "name": "x_qe_pp_md5sum",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "C",
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    },
-    {
-      "description": "Comment about pseudopotential",
-      "name": "x_qe_pp_comment",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "C",
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    },
-    {
-      "description": "Number of integration directions (PAW)",
-      "name": "x_qe_pp_integral_ndirections",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "i",
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    },
-    {
-      "description": "Maximum l for which integration is exact (PAW)",
-      "name": "x_qe_pp_integral_lmax_exact",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "i",
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    },
-    {
-      "description": "Shape of augmentation charge",
-      "name": "x_qe_pp_augmentation_shape",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "C",
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    },
-    {
-      "description": "Pseudopotential report: version of PP",
-      "name": "x_qe_pp_report_version",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "C",
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    },
-    {
-      "description": "Pseudopotential report: contents of PP report",
-      "name": "x_qe_pp_report_contents",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "C",
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    },
-    {
-      "description": "Number of Valence electrons in pseudopotential",
-      "name": "x_qe_pp_valence",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "f",
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_pp_weight",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "f",
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    },
-    {
-      "description": "Number of coefficients in pseudopotential",
-      "name": "x_qe_pp_ncoefficients",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "i",
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    },
-    {
-      "description": "Temporary: Inner Radii of pseudopotential",
-      "name": "x_qe_rinner",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "C",
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    },
-    {
-      "description": "Atomic mass of species",
-      "name": "x_qe_kind_mass",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "f",
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    },
-    {
-      "description": "Radial grid of Pseudopotential on Espresso side",
-      "name": "x_qe_pp_ndmx",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "i",
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    },
-    {
-      "description": "Number of beta functions in pseudopotential on Espresso side",
-      "name": "x_qe_pp_nbeta",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "i",
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    },
-    {
-      "description": "Beta function l index in pseudopotential on Espresso side",
-      "name": "x_qe_pp_l_idx",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "i",
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    },
-    {
-      "description": "Beta function l in pseudopotential on Espresso side",
-      "name": "x_qe_pp_l",
-      "shape": [],
-      "repeats": true,
-      "dtypeStr": "i",
-      "superNames": [
-        "section_method_atom_kind"
-      ]
-    },
-    {
-      "description": "Temporary: Starting magnetic configuration: Species name",
-      "name" : "x_qe_t_starting_magnetization_species",
-      "shape": [],
-      "dtypeStr": "C",
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Temporary: Starting magnetic configuration: Species magnetization",
-      "name" : "x_qe_t_starting_magnetization_value",
-      "shape": [],
-      "dtypeStr": "f",
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Starting magnetic configuration: Atom magnetization",
-      "name" : "x_qe_atom_starting_magnetization",
-      "shape": ["number_of_atoms"],
-      "dtypeStr": "f",
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Number of detected symmetry operations",
-      "name": "x_qe_nsymm",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Number of detected symmetry operations including fractional translations",
-      "name": "x_qe_nsymm_with_fractional_translation",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Number of ignored symmetry operations, due to uncommensurable fractional translations",
-      "name": "x_qe_nsymm_ignored",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Temporary: Inversion symmetry",
-      "name": "x_qe_t_symm_inversion",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Inversion symmetry",
-      "name": "x_qe_symm_inversion",
-      "dtypeStr": "b",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Index of atom on Espresso side",
-      "name": "x_qe_atom_idx",
-      "dtypeStr": "i",
-      "shape": [
-          "number_of_atoms"
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Temporary: Units for atom position",
-      "name": "x_qe_t_atpos_units",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Temporary: Index of atom on Espresso side",
-      "name": "x_qe_t_atom_idx",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Temporary: Label of atom on Espresso side",
-      "name": "x_qe_t_atom_labels",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    },
-    {
-      "description": "Temporary storage for atom position, x-component",
-      "name": "x_qe_t_atpos_x",
-      "dtypeStr": "f",
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "Temporary storage for atom position, y-component",
-      "name": "x_qe_t_atpos_y",
-      "dtypeStr": "f",
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "Temporary storage for atom position, z-component",
-      "name": "x_qe_t_atpos_z",
-      "dtypeStr": "f",
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "K-point info, number of k-points",
-      "name": "x_qe_nk",
-      "dtypeStr": "i",
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "K-point info, QE number represenation of smearing technique",
-      "name": "x_qe_smearing_ngauss",
-      "dtypeStr": "i",
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "K-point info, QE string represenation of smearing technique",
-      "name": "x_qe_smearing_kind",
-      "dtypeStr": "C",
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "Temporary storage for k-point info, k-index",
-      "name": "x_qe_t_k_info_ik",
-      "dtypeStr": "i",
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "Temporary storage for k-point info, x-component",
-      "name": "x_qe_t_k_info_vec_x",
-      "dtypeStr": "f",
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "Temporary storage for k-point info, y-component",
-      "name": "x_qe_t_k_info_vec_y",
-      "dtypeStr": "f",
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "Temporary storage for k-point info, z-component",
-      "name": "x_qe_t_k_info_vec_z",
-      "dtypeStr": "f",
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "Temporary storage for k-point info, weight",
-      "name": "x_qe_t_k_info_wk",
-      "dtypeStr": "f",
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "K-point info, k-index",
-      "name": "x_qe_k_info_ik",
-      "dtypeStr": "i",
-      "shape": [
-        "x_qe_nk"
-      ],
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "K-point info, cartesian coordinate",
-      "name": "x_qe_k_info_vec",
-      "dtypeStr": "f",
-      "shape": [
-        "x_qe_nk",
-        3
-      ],
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "K-point info, weight",
-      "name": "x_qe_k_info_wk",
-      "dtypeStr": "f",
-      "shape": [
-        "x_qe_nk"
-      ],
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "Dense-grid info, G cutoff",
-      "name": "x_qe_dense_g_cutoff",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "Dense-grid info, number of G vectors",
-      "name": "x_qe_dense_g_vectors",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "Temporary: Dense-grid info, FFT grid x",
-      "name": "x_qe_t_dense_FFT_grid_x",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "Temporary: Dense-grid info, FFT grid y",
-      "name": "x_qe_t_dense_FFT_grid_y",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "Temporary: Dense-grid info, FFT grid z",
-      "name": "x_qe_t_dense_FFT_grid_z",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "Dense-grid info, FFT grid",
-      "name": "x_qe_dense_FFT_grid",
-      "dtypeStr": "i",
-      "shape": [
-          3
-      ],
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "Smooth-grid info, G cutoff",
-      "name": "x_qe_smooth_g_cutoff",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "Smooth-grid info, number of G vectors",
-      "name": "x_qe_smooth_g_vectors",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "Temporary: Smooth-grid info, FFT grid x",
-      "name": "x_qe_t_smooth_FFT_grid_x",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "Temporary: Smooth-grid info, FFT grid y",
-      "name": "x_qe_t_smooth_FFT_grid_y",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "Temporary: Smooth-grid info, FFT grid z",
-      "name": "x_qe_t_smooth_FFT_grid_z",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "Smooth-grid info, FFT grid",
-      "name": "x_qe_smooth_FFT_grid",
-      "dtypeStr": "i",
-      "shape": [
-          3
-      ],
-      "superNames": ["section_system"]
-    },
-    {
-      "description": "Temporary: allocated arrays, name",
-      "name": "x_qe_t_allocated_array_name",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Temporary: allocated arrays, size",
-      "name": "x_qe_t_allocated_array_size",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Temporary: allocated arrays, dimensions",
-      "name": "x_qe_t_allocated_array_dimensions",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Allocated arrays, name",
-      "name": "x_qe_allocated_array_name",
-      "dtypeStr": "C",
-      "shape": [
-          "x_qe_allocated_arrays"
-      ],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Allocated arrays, size",
-      "name": "x_qe_allocated_array_size",
-      "dtypeStr": "f",
-      "shape": [
-          "x_qe_allocated_arrays"
-      ],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Allocated arrays, dimensions",
-      "name": "x_qe_allocated_array_dimensions",
-      "dtypeStr": "C",
-      "shape": [
-          "x_qe_allocated_arrays"
-      ],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Temporary: temporary arrays, name",
-      "name": "x_qe_t_temporary_array_name",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Temporary: temporary arrays, size",
-      "name": "x_qe_t_temporary_array_size",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Temporary: temporary arrays, dimensions",
-      "name": "x_qe_t_temporary_array_dimensions",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Temporary arrays, name",
-      "name": "x_qe_temporary_array_name",
-      "dtypeStr": "C",
-      "shape": [
-          "x_qe_temporary_arrays"
-      ],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Temporary arrays, size",
-      "name": "x_qe_temporary_array_size",
-      "dtypeStr": "f",
-      "shape": [
-          "x_qe_temporary_arrays"
-      ],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Temporary arrays, dimensions",
-      "name": "x_qe_temporary_array_dimensions",
-      "dtypeStr": "C",
-      "shape": [
-          "x_qe_temporary_arrays"
-      ],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "QE check: negative core charge",
-      "name": "x_qe_core_charge_negative",
-      "repeats": true,
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "QE check: imaginary core charge",
-      "name": "x_qe_core_charge_imaginary",
-      "repeats": true,
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "QE flag: core charge treated in real space",
-      "name": "x_qe_core_charge_realspace",
-      "dtypeStr": "b",
-      "shape": [],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Starting density from file",
-      "name": "x_qe_starting_density_file",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Starting potential",
-      "name": "x_qe_starting_potential",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Starting charge (warning about negative starting charge)",
-      "name": "x_qe_starting_charge_negative",
-      "dtypeStr": "f",
-      "shape": [],
-      "repeats": true,
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Starting charge up (warning about negative starting charge)",
-      "name": "x_qe_starting_charge_negative_up",
-      "dtypeStr": "f",
-      "repeats": true,
-      "shape": [],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Starting charge down (warning about negative starting charge)",
-      "name": "x_qe_starting_charge_negative_down",
-      "dtypeStr": "f",
-      "shape": [],
-      "repeats": true,
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Starting charge",
-      "name": "x_qe_starting_charge",
-      "repeats": true,
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Starting charge, renormalized",
-      "name": "x_qe_starting_charge_renormalized",
-      "dtypeStr": "f",
-      "repeats": true,
-      "shape": [],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Starting Wave functions",
-      "name": "x_qe_starting_wfc",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "CPU time, setup up until first iteration",
-      "name": "x_qe_time_setup_cpu1_end",
-      "dtypeStr": "f",
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Per-process dynamical memory",
-      "name": "x_qe_per_process_mem",
-      "dtypeStr": "f",
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Method used if system is assumed to be isolated",
-      "name": "x_qe_isolated_system_method",
-      "dtypeStr": "C",
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Isolated system with Martyna-Tuckerman method, parameter alpha",
-      "name": "x_qe_isolated_system_method_martyna_tuckerman_alpha",
-      "dtypeStr": "f",
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Isolated system with Martyna-Tuckerman method, parameter beta",
-      "name": "x_qe_isolated_system_method_martyna_tuckerman_beta",
-      "dtypeStr": "f",
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Temporary storage for spin channel",
-      "name": "x_qe_t_spin_channel",
-      "dtypeStr": "C",
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary storage for k-point, x-component",
-      "name": "x_qe_t_k_x",
-      "dtypeStr": "f",
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary storage for k-point, y-component",
-      "name": "x_qe_t_k_y",
-      "dtypeStr": "f",
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary storage for k-point, z-component",
-      "name": "x_qe_t_k_z",
-      "dtypeStr": "f",
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary: number of plane waves for this k-point",
-      "name": "x_qe_t_k_pw",
-      "dtypeStr": "i",
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Number of plane waves for each k-point",
-      "name": "x_qe_eigenvalues_number_of_planewaves",
-      "dtypeStr": "i",
-      "shape": ["number_of_eigenvalues_kpoints"],
-      "superNames": ["section_eigenvalues"]
-    },
-    {
-      "description": "Temporary: k-point band energies",
-      "name": "x_qe_t_k_point_energies",
-      "dtypeStr": "C",
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Iteration number",
-      "name": "x_qe_iteration_number",
-      "dtypeStr": "i",
-      "superNames": ["section_scf_iteration"]
-    },
-    {
-      "description": "PW cutoff used during iteration",
-      "name": "x_qe_iteration_ecutwfc",
-      "dtypeStr": "f",
-      "superNames": ["section_scf_iteration"]
-    },
-    {
-      "description": "Mixing parameter Beta during iteration",
-      "name": "x_qe_iteration_beta",
-      "dtypeStr": "f",
-      "superNames": ["section_scf_iteration"]
-    },
-    {
-      "name": "x_qe_section_scf_diagonalization",
-      "kindStr": "type_section",
-      "description": "section for diagonalization info in QE scf iterations",
-      "repeats": true,
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },
-    {
-      "description": "Temporary: Diagonalization algorithm",
-      "name": "x_qe_t_scf_diagonalization_algorithm",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["x_qe_section_scf_diagonalization"]
-    },
-    {
-      "description": "Diagonalization algorithm",
-      "name": "x_qe_scf_diagonalization_algorithm",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["x_qe_section_scf_diagonalization"]
-    },
-    {
-      "description": "Number of uncoverged eigenvalues (Warning)",
-      "name": "x_qe_scf_diagonalization_warn_n_unconverged_eigenvalues",
-      "dtypeStr": "i",
-      "shape": [],
-      "repeats": true,
-      "superNames": ["x_qe_section_scf_diagonalization"]
-    },
-    {
-      "description": "Number of uncoverged eigenvalues (Warning from function c_bands)",
-      "name": "x_qe_scf_diagonalization_c_bands_n_unconverged_eigenvalues",
-      "dtypeStr": "i",
-      "shape": [],
-      "repeats": true,
-      "superNames": ["x_qe_section_scf_diagonalization"]
-    },
-    {
-      "description": "Convergence Threshold in scf diagonalization",
-      "name": "x_qe_scf_diagonalization_ethr",
-      "dtypeStr": "f",
-      "repeats": true,
-      "superNames": ["x_qe_section_scf_diagonalization"]
-    },
-    {
-      "description": "Average of iterations in scf diagonalization",
-      "name": "x_qe_scf_diagonalization_iteration_avg",
-      "dtypeStr": "f",
-      "repeats": true,
-      "superNames": ["x_qe_section_scf_diagonalization"]
-    },
-    {
-      "name": "x_qe_section_bands_diagonalization",
-      "kindStr": "type_section",
-      "description": "section for diagonalization info in QE band structure calculation",
-      "repeats": true,
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary: Diagonalization algorithm",
-      "name": "x_qe_t_bands_diagonalization_algorithm",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["x_qe_section_bands_diagonalization"]
-    },
-    {
-      "description": "Diagonalization algorithm",
-      "name": "x_qe_bands_diagonalization_algorithm",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["x_qe_section_bands_diagonalization"]
-    },
-    {
-      "description": "Number of uncoverged eigenvalues (Warning)",
-      "name": "x_qe_bands_diagonalization_warn_n_unconverged_eigenvalues",
-      "dtypeStr": "i",
-      "shape": [],
-      "repeats": true,
-      "superNames": ["x_qe_section_bands_diagonalization"]
-    },
-    {
-      "description": "Number of uncoverged eigenvalues (Warning from function c_bands)",
-      "name": "x_qe_bands_diagonalization_c_bands_n_unconverged_eigenvalues",
-      "dtypeStr": "i",
-      "shape": [],
-      "repeats": true,
-      "superNames": ["x_qe_section_bands_diagonalization"]
-    },
-    {
-      "description": "Convergence Threshold in bands diagonalization",
-      "name": "x_qe_bands_diagonalization_ethr",
-      "dtypeStr": "f",
-      "repeats": true,
-      "superNames": ["x_qe_section_bands_diagonalization"]
-    },
-    {
-      "description": "Average of iterations in bands diagonalization",
-      "name": "x_qe_bands_diagonalization_iteration_avg",
-      "dtypeStr": "f",
-      "repeats": true,
-      "superNames": ["x_qe_section_bands_diagonalization"]
-    },
-    {
-      "description": "Charge in iteration (up)",
-      "name": "x_qe_iteration_charge_negative_up",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_scf_iteration"]
-    },
-    {
-      "description": "Charge in iteration (down)",
-      "name": "x_qe_iteration_charge_negative_down",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_scf_iteration"]
-    },
-    {
-      "description": "Harris-Foulkes estimate of total energy",
-      "name": "x_qe_energy_total_harris_foulkes_estimate_iteration",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_scf_iteration"]
-    },
-    {
-      "description": "Accuracy estimate of total energy",
-      "name": "x_qe_energy_total_accuracy_estimate_iteration",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_scf_iteration"]
-    },
-    {
-      "description": "Total per-cell magnetization in iteration",
-      "name": "x_qe_magnetization_total_iteration",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_scf_iteration"]
-    },
-    {
-      "description": "Absolute per-cell magnetization in iteration",
-      "name": "x_qe_magnetization_absolute_iteration",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_scf_iteration"]
-    },
-    {
-      "description": "Harris-Foulkes estimate of total energy",
-      "name": "x_qe_energy_total_harris_foulkes_estimate",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Accuracy estimate of total energy",
-      "name": "x_qe_energy_total_accuracy_estimate",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Estimated error on exchange",
-      "name": "x_qe_energy_exchange_error_estimate",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Averaged Fock potential",
-      "name": "x_qe_energy_exchange_average_fock_potential",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Fock energy",
-      "name": "x_qe_energy_fock",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "All-electron total energy from PAW",
-      "name": "x_qe_energy_total_paw_all_electron",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary: Energy of highest occupied state",
-      "name": "x_qe_t_energy_reference_highest_occupied",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Energy of lowest unoccupied state",
-      "name": "x_qe_t_energy_reference_lowest_unoccupied",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary: Fermi Energy",
-      "name": "x_qe_t_energy_reference_fermi",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary: Fermi Energy (spin up)",
-      "name": "x_qe_t_energy_reference_fermi_up",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary: Fermi Energy (spin down)",
-      "name": "x_qe_t_energy_reference_fermi_down",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary: Total energy decomposition: contribution name",
-      "name": "x_qe_t_energy_decomposition_name",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary: Total energy decomposition: contribution value",
-      "name": "x_qe_t_energy_decomposition_value",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Total energy decomposition: contribution name",
-      "name": "x_qe_energy_decomposition_name",
-      "dtypeStr": "C",
-      "shape": [ "x_qe_number_of_energy_components" ],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Total energy decomposition: contribution value",
-      "name": "x_qe_energy_decomposition_value",
-      "dtypeStr": "f",
-      "shape": [ "x_qe_number_of_energy_components" ],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Total per-cell magnetization",
-      "name": "x_qe_magnetization_total",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Absolute per-cell magnetization",
-      "name": "x_qe_magnetization_absolute",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Number of iterations after which self-consistency has been achieved",
-      "name": "x_qe_convergence_iterations",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Flag: Exact-exchange refinement is active",
-      "name": "x_qe_exx_refine",
-      "dtypeStr": "b",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Exact-exchange has been reached (flag)",
-      "name": "x_qe_exx_self_consistency",
-      "dtypeStr": "b",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Output datafile",
-      "name": "x_qe_output_datafile",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "QE profiling: caller name",
-      "name": "x_qe_profile_caller",
-      "dtypeStr": "C",
-      "shape": [ "x_qe_number_of_profiling_entries" ],
-      "superNames": ["section_run"]
-    },
-    {
-      "description": "QE profiling: category",
-      "name": "x_qe_profile_category",
-      "dtypeStr": "C",
-      "shape": [ "x_qe_number_of_profiling_entries" ],
-      "superNames": ["section_run"]
-    },
-    {
-      "description": "QE profiling: function name",
-      "name": "x_qe_profile_function",
-      "dtypeStr": "C",
-      "shape": [ "x_qe_number_of_profiling_entries" ],
-      "superNames": ["section_run"]
-    },
-    {
-      "description": "QE profiling: cputime spent in function",
-      "name": "x_qe_profile_cputime",
-      "dtypeStr": "f",
-      "shape": ["x_qe_number_of_profiling_entries"],
-      "superNames": ["section_run"]
-    },
-    {
-      "description": "QE profiling: wallclock time spent in function",
-      "name": "x_qe_profile_walltime",
-      "dtypeStr": "f",
-      "shape": ["x_qe_number_of_profiling_entries"],
-      "superNames": ["section_run"]
-    },
-    {
-      "description": "QE profiling: how often was function called",
-      "name": "x_qe_profile_ncalls",
-      "dtypeStr": "i",
-      "shape": ["x_qe_number_of_profiling_entries"],
-      "superNames": ["section_run"]
-    },
-    {
-      "description": "Temporary: QE profiling: function name",
-      "name": "x_qe_t_profile_function",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["section_run"]
-    },
-    {
-      "description": "Temporary: QE profiling: cputime spent in function",
-      "name": "x_qe_t_profile_cputime",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_run"]
-    },
-    {
-      "description": "Temporary: QE profiling: wallclock time spent in function",
-      "name": "x_qe_t_profile_walltime",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_run"]
-    },
-    {
-      "description": "Temporary: QE profiling: how often was function called",
-      "name": "x_qe_t_profile_ncalls",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": ["section_run"]
-    },
-    {
-      "description": "Temporary: QE profiling: who was the caller",
-      "name": "x_qe_t_profile_caller",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["section_run"]
-    },
-    {
-      "description": "Temporary: QE profiling: who was the caller (list for each function)",
-      "name": "x_qe_t_profile_caller_list",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["section_run"]
-    },
-    {
-      "description": "Temporary: QE profiling: category",
-      "name": "x_qe_t_profile_category",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["section_run"]
-    },
-    {
-      "description": "Temporary: QE profiling: category (list for each function)",
-      "name": "x_qe_t_profile_category_list",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["section_run"]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_t_force_atom_idx",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_t_force_x",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_t_force_y",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_t_force_z",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_t_dispersion_force_atom_idx",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_atom_dispersion_force",
-      "dtypeStr": "f",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_t_dispersion_force_x",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_t_dispersion_force_y",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_t_dispersion_force_z",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_dispersion_force_total",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_force_total",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_force_total_scf_correction",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_pressure",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_t_stress_x",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_t_stress_y",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "-",
-      "name": "x_qe_t_stress_z",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Reason why stress tensor is not implemented",
-      "name": "x_qe_stress_unimplemented",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary: Section for User-specified band occupations",
-      "name": "x_qe_t_section_input_occupations",
-      "kindStr": "type_section",
-      "shape": [],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Temporary: User-specified band occupations, spin channel",
-      "name": "x_qe_t_input_occupations_spin",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["x_qe_t_section_input_occupations"]
-    },
-    {
-      "description": "Temporary: User-specified band occupations",
-      "name": "x_qe_t_input_occupations",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["x_qe_t_section_input_occupations"]
-    },
-    {
-      "description": "User-specified band occupations",
-      "name": "x_qe_input_occupations",
-      "dtypeStr": "f",
-      "shape": ["number_of_spin_channels", "number_of_k_points", "number_of_eigen_values"],
-      "superNames": ["section_method"]
-    },
-    {
-      "description": "Temporary: MD step: iteration number",
-      "name": "x_qe_t_md_iteration",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary: MD step: projected velocity",
-      "name": "x_qe_t_projected_velocity",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "MD step: time",
-      "name": "x_qe_t_md_time",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary storage for new direct lattice vectors (vc-relax), units",
-      "name": "x_qe_t_md_vec_a_units",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for new direct lattice vectors (vc-relax), lattice parameter a",
-      "name": "x_qe_t_md_vec_a_alat",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for new direct lattice vectors (vc-relax), x-component",
-      "name": "x_qe_t_md_vec_a_x",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for new direct lattice vectors (vc-relax), y-component",
-      "name": "x_qe_t_md_vec_a_y",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for new direct lattice vectors (vc-relax), z-component",
-      "name": "x_qe_t_md_vec_a_z",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for new atom positions (MD, (vc-)relax), units",
-      "name": "x_qe_t_md_atom_positions_units",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for new atom positions (MD, (vc-)relax via VCSMD), units",
-      "name": "x_qe_t_md_atom_positions_units_vcsmd",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for new atom positions (MD, (vc-)relax), atom labels",
-      "name": "x_qe_t_md_atom_labels",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for new atom positions (MD, (vc-)relax), x-component",
-      "name": "x_qe_t_md_atom_positions_x",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for new atom positions (MD, (vc-)relax), y-component",
-      "name": "x_qe_t_md_atom_positions_y",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for new atom positions (MD, (vc-)relax), z-component",
-      "name": "x_qe_t_md_atom_positions_z",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for new atom fixed flag (MD, (vc-)relax), x-component",
-      "name": "x_qe_t_md_atom_free_x",
-      "dtypeStr": "b",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for new atom fixed flag (MD, (vc-)relax), y-component",
-      "name": "x_qe_t_md_atom_free_y",
-      "dtypeStr": "b",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for new atom fixed flag (MD, (vc-)relax), z-component",
-      "name": "x_qe_t_md_atom_free_z",
-      "dtypeStr": "b",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for new 2-atom distance (MD, (vc-)relax)",
-      "name": "x_qe_t_new_nat2_distance",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for MD setup, atom mass, labels",
-      "name": "x_qe_t_md_atom_mass_label",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for MD setup, atom mass, value",
-      "name": "x_qe_t_md_atom_mass_value",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for MD setup, timestep size",
-      "name": "x_qe_t_md_timestep_size",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for MD, kinetic energy",
-      "name": "x_qe_t_md_kinetic_energy",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for MD, temperature",
-      "name": "x_qe_t_md_temperature",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for MD, total energy",
-      "name": "x_qe_t_md_total_energy",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for MD, sum of energies",
-      "name": "x_qe_t_md_ekin_etot",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for linear momentum (MD, (vc-)relax), x-component",
-      "name": "x_qe_t_md_linear_momentum_x",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for linear momentum (MD, (vc-)relax), y-component",
-      "name": "x_qe_t_md_linear_momentum_y",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for linear momentum (MD, (vc-)relax), z-component",
-      "name": "x_qe_t_md_linear_momentum_z",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for cpu time after write-datafile (MD, (vc-)relax)",
-      "name": "x_qe_t_md_write_datafile_cputime",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for dynamical memory after write-datafile (MD, (vc-)relax)",
-      "name": "x_qe_t_md_write_datafile_mem_dynamical",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for charge extrapolation scheme (MD, (vc-)relax)",
-      "name": "x_qe_t_md_extrapolation_charge",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Charge extrapolation scheme (MD, (vc-)relax)",
-      "name": "x_qe_extrapolation_charge",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },
-    {
-      "description": "Temporary storage for wave function extrapolation scheme (MD, (vc-)relax)",
-      "name": "x_qe_t_md_extrapolation_wfc",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for extrapolated starting charge (MD, (vc-)relax)",
-      "name": "x_qe_t_md_starting_charge",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary storage for extrapolated starting charge, renormalized (MD, (vc-)relax)",
-      "name": "x_qe_t_md_starting_charge_renormalized",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary storage for max_steps-reached flag (MD, (vc-)relax)",
-      "name": "x_qe_t_md_max_steps_reached",
-      "dtypeStr": "b",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for end-of-md flag (MD, (vc-)relax)",
-      "name": "x_qe_t_md_end",
-      "dtypeStr": "b",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for diffusion coeffients (MD), atom index",
-      "name": "x_qe_t_md_diffusion_atomidx",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for diffusion coeffients (MD), atom coeffient",
-      "name": "x_qe_t_md_diffusion_coefficient",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for diffusion coeffients (MD), mean coeffient",
-      "name": "x_qe_t_md_diffusion_coefficient_mean",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for number of scf cycles (relax)",
-      "name": "x_qe_t_md_bfgs_scf_cycles",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for number of steps (relax)",
-      "name": "x_qe_t_md_bfgs_steps",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for 'old' energy (relax)",
-      "name": "x_qe_t_md_bfgs_energy_old",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for 'new' energy (relax)",
-      "name": "x_qe_t_md_bfgs_energy_new",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for 'old' enthalpy (relax)",
-      "name": "x_qe_t_md_bfgs_enthalpy_old",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for 'new' enthalpy (relax)",
-      "name": "x_qe_t_md_bfgs_enthalpy_new",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for BFGS case, energy comparison (relax)",
-      "name": "x_qe_t_md_bfgs_case",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for BFGS history reset reason (relax)",
-      "name": "x_qe_t_md_bfgs_reset",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for new trust radius (relax)",
-      "name": "x_qe_t_md_bfgs_trust_new",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for new electronic convergence threshold (relax)",
-      "name": "x_qe_t_md_bfgs_conv_thr_new",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for old negative starting charge (MD, (vc-)relax)",
-      "name": "x_qe_t_md_starting_charge_negative_old",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for new negative starting charge (MD, (vc-)relax)",
-      "name": "x_qe_t_md_starting_charge_negative_new",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for new negative starting charge (MD, (vc-)relax), spin up",
-      "name": "x_qe_t_md_starting_charge_negative_new_up",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for new negative starting charge (MD, (vc-)relax), spin down",
-      "name": "x_qe_t_md_starting_charge_negative_new_down",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for 'converged' flag ((vc-)relax)",
-      "name": "x_qe_t_md_bfgs_converged",
-      "dtypeStr": "b",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for converged criteria ((vc-)relax)",
-      "name": "x_qe_t_md_bfgs_converged_criteria",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for final energy ((vc-)relax)",
-      "name": "x_qe_t_md_bfgs_final_energy",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for final enthalpy ((vc-)relax)",
-      "name": "x_qe_t_md_bfgs_final_enthalpy",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary storage for new cell volume ((vc-)relax)",
-      "name": "x_qe_t_md_new_volume",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    },
-    {
-      "description": "Temporary MD: Isolated system with Martyna-Tuckerman method, parameter alpha",
-      "name": "x_qe_t_md_isolated_system_method_martyna_tuckerman_alpha",
-      "dtypeStr": "f",
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary MD: Isolated system with Martyna-Tuckerman method, parameter beta",
-      "name": "x_qe_t_md_isolated_system_method_martyna_tuckerman_beta",
-      "dtypeStr": "f",
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary MD: QE check: negative core charge",
-      "name": "x_qe_t_md_core_charge_negative",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary MD: QE check: imaginary core charge",
-      "name": "x_qe_t_md_core_charge_imaginary",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary Relax: number of steps after which structure relaxation converged",
-      "name": "x_qe_t_relax_converged_steps",
-      "dtypeStr": "i",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary Relax: final energy in relaxation",
-      "name": "x_qe_t_relax_final_energy",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary Relax: convergence threshold on energy in relaxation",
-      "name": "x_qe_t_relax_threshold_energy",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary Relax: convergence threshold on force components in relaxation",
-      "name": "x_qe_t_relax_threshold_force",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary Relax: convergence threshold on pressure in relaxation",
-      "name": "x_qe_t_relax_threshold_pressure",
-      "dtypeStr": "f",
-      "shape": [],
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary MD storage for k-point info, k-index",
-      "name": "x_qe_t_md_k_info_ik",
-      "dtypeStr": "i",
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary MD storage for k-point info, x-component",
-      "name": "x_qe_t_md_k_info_vec_x",
-      "dtypeStr": "f",
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary MD storage for k-point info, y-component",
-      "name": "x_qe_t_md_k_info_vec_y",
-      "dtypeStr": "f",
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary MD storage for k-point info, z-component",
-      "name": "x_qe_t_md_k_info_vec_z",
-      "dtypeStr": "f",
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Temporary MD storage for k-point info, weight",
-      "name": "x_qe_t_md_k_info_wk",
-      "dtypeStr": "f",
-      "superNames": ["section_single_configuration_calculation"]
-    },
-    {
-      "description": "Directory where initial atom_positions and simulation_cell were read from",
-      "name": "x_qe_input_positions_cell_dirname",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["section_run"]
-    },
-    {
-      "description": "File that was used to recalculate initial potential",
-      "name": "x_qe_input_potential_recalculated_file",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": ["section_run"]
-    }
-  ]
-}
diff --git a/gulpparser/nomad_meta_info/quasi-harmonic-properties.nomadmetainfo.json b/gulpparser/nomad_meta_info/quasi-harmonic-properties.nomadmetainfo.json
deleted file mode 100644
index e3a556c88b3b5523cf2304ef39bd20bba6ce0524..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/quasi-harmonic-properties.nomadmetainfo.json
+++ /dev/null
@@ -1,68 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "quasi harmonic meta info, not specific to any code",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "The chemical formula of the material for which the quasi-harmonic properties were calculated",
-      "dtypeStr": "C",
-      "name": "x_qhp_formula",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Holds the bulk modulus that is calculated from the helmolz free energy calculated from the quasi harmonic approximation",
-      "dtypeStr": "f",
-      "name": "x_qhp_quasi_harmonic_bulk_modulus",
-      "shape": [
-        "number_of_thermodynamical_property_values"
-      ],
-      "superNames": [
-        "section_thermodynamical_properties"
-      ],
-      "units": "J*m**-3"
-    }, {
-      "description": "Holds the quasi harmonic free energy per atom",
-      "dtypeStr": "f",
-      "name": "x_qhp_quasi_harmonic_free_energy",
-      "shape": [
-        "number_of_thermodynamical_property_values"
-      ],
-      "superNames": [
-        "section_thermodynamical_properties"
-      ],
-      "units": "J"
-    }, {
-      "description": "Holds the quasi harmonic thermal expansion",
-      "dtypeStr": "f",
-      "name": "x_qhp_quasi_harmonic_thermal_expansion",
-      "shape": [
-        "number_of_thermodynamical_property_values"
-      ],
-      "superNames": [
-        "section_thermodynamical_properties"
-      ],
-      "units": "K**-1"
-    }, {
-      "description": "Holds the temperature dependent volume calculated using the quasi harmonic approximation",
-      "dtypeStr": "f",
-      "name": "x_qhp_quasi_harmonic_volume",
-      "shape": [
-        "number_of_thermodynamical_property_values"
-      ],
-      "superNames": [
-        "section_thermodynamical_properties"
-      ],
-      "units": "m**3"
-    }, {
-      "description": "space group detected (and used) by the quasi harmonic program",
-      "dtypeStr": "i",
-      "name": "x_qhp_space_group_3D_number",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/repository.nomadmetainfo.json b/gulpparser/nomad_meta_info/repository.nomadmetainfo.json
deleted file mode 100644
index d927263440d937b70a5e0c7cbb72c05532baab87..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/repository.nomadmetainfo.json
+++ /dev/null
@@ -1,477 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "Meta Info that is used in the Nomad Repository",
-  "dependencies": [ {
-      "relativePath": "public.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "First name of a author of NOMAD repository data (includes middle names)",
-      "dtypeStr": "C",
-      "name": "author_first_name",
-      "superNames": [
-        "section_author_info"
-      ]
-    }, {
-      "description": "Last name of a author to NOMAD repository data",
-      "dtypeStr": "C",
-      "name": "author_last_name",
-      "superNames": [
-        "section_author_info"
-      ]
-    }, {
-      "description": "Name (fista and last name) of an author of NOMAD repository data",
-      "dtypeStr": "C",
-      "name": "author_name",
-      "superNames": [
-        "section_author_info"
-      ]
-    }, {
-      "description": "Identifier of the author used in the repository",
-      "dtypeStr": "i",
-      "name": "author_repo_id",
-      "superNames": [
-        "section_author_info"
-      ]
-    }, {
-      "description": "internal ID of the citation (primary key in Postgres DB)",
-      "dtypeStr": "C",
-      "name": "citation_repo_id",
-      "superNames": [
-        "section_citation"
-      ]
-    }, {
-      "description": "String defining the citation",
-      "dtypeStr": "C",
-      "name": "citation_value",
-      "superNames": [
-        "section_citation"
-      ]
-    }, {
-      "description": "internal ID of the data set (primary key in Postgres DB calculations table)",
-      "dtypeStr": "i",
-      "name": "dataset_calc_id",
-      "superNames": [
-        "section_repository_dataset"
-      ]
-    }, {
-      "description": "the NOMAD DOIs assigned to the dataset",
-      "kindStr": "type_section",
-      "name": "section_dataset_doi",
-      "superNames": [
-        "section_repository_dataset"
-      ]
-    }, {
-      "description": "the internal ID assigned to a NOMAD DOI (primary key in Postgres DB)",
-      "dtypeStr": "i",
-      "name": "dataset_doi_id",
-      "superNames": [
-        "section_dataset_doi"
-      ]
-    }, {
-      "description": "the name of the DOI",
-      "dtypeStr": "i",
-      "name": "dataset_doi_name",
-      "superNames": [
-        "section_dataset_doi"
-      ]
-    }, {
-      "description": "Checksum idendifying the dataset in the repository",
-      "dtypeStr": "C",
-      "name": "dataset_checksum",
-      "superNames": [
-        "section_repository_dataset"
-      ]
-    }, {
-      "description": "Name of NOMAD repository dataset",
-      "dtypeStr": "C",
-      "name": "dataset_name",
-      "superNames": [
-        "section_repository_dataset"
-      ]
-    }, {
-      "description": "internal ID of the (optional) parent data set (primary key in Postgres DB calculations table)",
-      "dtypeStr": "i",
-      "name": "dataset_parent_calc_id",
-      "superNames": [
-        "section_repository_dataset"
-      ]
-    }, {
-      "description": "Unique identifier of the parent NOMAD repository dataset",
-      "dtypeStr": "C",
-      "name": "dataset_parent_pid",
-      "superNames": [
-        "section_repository_dataset"
-      ]
-    }, {
-      "description": "Unique identifier of a NOMAD repository dataset",
-      "dtypeStr": "C",
-      "name": "dataset_pid",
-      "superNames": [
-        "section_repository_dataset"
-      ]
-    }, {
-      "description": "kind of access this data has currently",
-      "dtypeStr": "C",
-      "name": "repository_access_now",
-      "superNames": [
-        "section_repository_userdata"
-      ]
-    }, {
-      "description": "Gid of a raw data archives that contains this calculation",
-      "dtypeStr": "C",
-      "name": "repository_archive_gid",
-      "superNames": [
-        "section_repository_info"
-      ]
-    }, {
-      "description": "Atomic elements used in this calculation",
-      "dtypeStr": "C",
-      "name": "repository_atomic_elements",
-      "repeats": true,
-      "superNames": [
-        "section_repository_parserdata"
-      ]
-    }, {
-      "description": "Number of atomic elements used in this calculation",
-      "dtypeStr": "i",
-      "name": "repository_atomic_elements_count",
-      "superNames": [
-        "section_repository_parserdata"
-      ]
-    }, {
-      "description": "String identifying the type of basis set used in this calculation",
-      "dtypeStr": "C",
-      "name": "repository_basis_set_type",
-      "superNames": [
-        "section_repository_parserdata"
-      ]
-    }, {
-      "description": "calc_id, an internal identifier in the database of a file/calculation in NOMAD repository",
-      "dtypeStr": "i64",
-      "name": "repository_calc_id",
-      "superNames": [
-        "section_repository_info"
-      ]
-    }, {
-      "description": "checksum of the calculation",
-      "dtypeStr": "C",
-      "name": "repository_checksum",
-      "superNames": [
-        "section_repository_parserdata"
-      ]
-    }, {
-      "description": "Chemical formula (composition) calculation",
-      "dtypeStr": "C",
-      "name": "repository_chemical_formula",
-      "superNames": [
-        "section_repository_parserdata"
-      ]
-    }, {
-      "description": "version of the code that was used to generate the calculation",
-      "dtypeStr": "C",
-      "name": "repository_code_version",
-      "superNames": [
-        "section_repository_parserdata"
-      ]
-    }, {
-      "description": "Comment on data uploaded to NOMAD repository",
-      "dtypeStr": "C",
-      "name": "repository_comment",
-      "superNames": [
-        "section_repository_userdata"
-      ]
-    }, {
-      "description": "String identifying the crystal system of this calculation",
-      "dtypeStr": "C",
-      "name": "repository_crystal_system",
-      "superNames": [
-        "section_repository_parserdata"
-      ]
-    }, {
-      "description": "paths to the files associated with this calculation on the file system",
-      "dtypeStr": "C",
-      "name": "repository_filepaths",
-      "repeats": true,
-      "superNames": [
-        "section_repository_info"
-      ]
-    }, {
-      "description": "Checksum of the fields used in the NOMAD repository search result table: repository_chemical_formula, repository_spacegroup_nr, repository_basis_set_type, repository_xc_treatment, repository_code_version, repository_access_now, citation_repo_id, repository_comment, author_repository_id. Checksum is Base64 (url safe) encoding of the first 168 bit of SHA-512 prefixed with 'g'",
-      "dtypeStr": "C",
-      "name": "repository_grouping_checksum",
-      "superNames": [
-        "section_repository_info"
-      ]
-    }, {
-      "description": "Db identifier for a file/calculation in NOMAD repository",
-      "dtypeStr": "i64",
-      "name": "repository_id",
-      "superNames": [
-        "section_repository_info"
-      ]
-    }, {
-      "description": "path to the primary file of this calculation on the file system",
-      "dtypeStr": "C",
-      "name": "repository_location",
-      "superNames": [
-        "section_repository_info"
-      ]
-    }, {
-      "description": "A nomad uri to normalized calculation corresponding to this calculation",
-      "dtypeStr": "C",
-      "name": "repository_nomad_uri",
-      "repeats": true,
-      "superNames": [
-        "section_repository_info"
-      ]
-    }, {
-      "description": "Date this calculation did become, or will become open access",
-      "dtypeStr": "C",
-      "name": "repository_open_date",
-      "superNames": [
-        "section_repository_userdata"
-      ]
-    }, {
-      "description": "String identifying the parser used to parse the information for the repository",
-      "dtypeStr": "C",
-      "name": "repository_parser_id",
-      "superNames": [
-        "section_repository_parserdata"
-      ]
-    }, {
-      "description": "Permanent identifier of a file/calculation in NOMAD repository",
-      "dtypeStr": "C",
-      "name": "repository_calc_pid",
-      "superNames": [
-        "section_repository_info"
-      ]
-    }, {
-      "description": "String identifying the program used to generate this calculation",
-      "dtypeStr": "C",
-      "name": "repository_program_name",
-      "superNames": [
-        "section_repository_parserdata"
-      ]
-    }, {
-      "description": "space group of the geometry of this calculation",
-      "dtypeStr": "i",
-      "name": "repository_spacegroup_nr",
-      "superNames": [
-        "section_repository_parserdata"
-      ]
-    }, {
-      "description": "space group of the geometry of this calculation as international short symbol",
-      "dtypeStr": "i",
-      "name": "repository_spacegroup_symbol",
-      "superNames": [
-        "section_repository_parserdata"
-      ]
-    }, {
-      "description": "String identifying the type of system of this calculation",
-      "dtypeStr": "C",
-      "name": "repository_system_type",
-      "superNames": [
-        "section_repository_parserdata"
-      ]
-    }, {
-      "description": "URI referring to the parsed file in the original upload to repository (equivalent of mainFileUri before repackaging)",
-      "dtypeStr": "C",
-      "name": "repository_uri",
-      "superNames": [
-        "section_repository_info"
-      ]
-    }, {
-      "description": "String identifying the xc treatment used in this calculation",
-      "dtypeStr": "C",
-      "name": "repository_xc_treatment",
-      "superNames": [
-        "section_repository_parserdata"
-      ]
-    }, {
-      "description": "Information about the authors of data uploaded to NOMAD repository",
-      "kindStr": "type_section",
-      "name": "section_author_info",
-      "repeats": true,
-      "superNames": [
-        "section_repository_userdata"
-      ]
-    }, {
-      "description": "Section describing a citation",
-      "kindStr": "type_section",
-      "name": "section_citation",
-      "repeats": true,
-      "superNames": [
-        "section_repository_userdata"
-      ]
-    }, {
-      "description": "Information on a raw data archive that contains data of this upload",
-      "kindStr": "type_section",
-      "name": "section_raw_data",
-      "superNames": [
-        "section_repository_info"
-      ]
-    }, {
-      "description": "Base path of the raw data in the upload",
-      "dtypeStr": "C",
-      "name": "raw_data_base_path",
-      "superNames": [
-        "section_raw_data"
-      ]
-    }, {
-      "description": "paths stored in the archive, all subfiles are stored along with these",
-      "dtypeStr": "C",
-      "name": "raw_data_content_roots",
-      "repeats": true,
-      "superNames": [
-        "section_raw_data"
-      ]
-    }, {
-      "description": "When the raw data archive was created",
-      "dtypeStr": "C",
-      "name": "raw_data_creation_date",
-      "repeats": true,
-      "superNames": [
-        "section_raw_data"
-      ]
-    }, {
-      "description": "Unique identifier of the raw data archive",
-      "dtypeStr": "C",
-      "name": "raw_data_gid",
-      "superNames": [
-        "section_raw_data"
-      ]
-    }, {
-      "description": "NOMAD repository dataset tagging info",
-      "kindStr": "type_section",
-      "repeats": true,
-      "name": "section_repository_dataset",
-      "superNames": [
-        "section_repository_userdata"
-      ]
-    }, {
-      "description": "Section containing information about the original upload to NOMAD repository",
-      "kindStr": "type_section",
-      "name": "section_repository_info",
-      "superNames": []
-    }, {
-      "description": "Information about the person with whom this calculation is shared with",
-      "kindStr": "type_section",
-      "repeats": true,
-      "name": "section_shared_with",
-      "superNames": [
-        "section_repository_userdata"
-      ]
-    }, {
-      "description": "Information about the person who uploaded the data to NOMAD repository",
-      "kindStr": "type_section",
-      "name": "section_uploader_info",
-      "superNames": [
-        "section_repository_info"
-      ]
-  }, {
-    "description": "data about the calculation which can be modified by the owner",
-    "kindStr": "type_section",
-    "name": "section_repository_userdata",
-    "superNames": [
-      "section_repository_info"
-    ]
-  }, {
-    "description": "data about the calculation which can be modified by parsers",
-    "kindStr": "type_section",
-    "name": "section_repository_parserdata",
-    "superNames": [
-      "section_repository_info"
-    ]
-    }, {
-      "description": "First name of someone this calculation is shared with",
-      "dtypeStr": "C",
-      "name": "shared_with_first_name",
-      "superNames": [
-        "section_shared_with"
-      ]
-    }, {
-      "description": "Last name of the uploader to NOMAD repository",
-      "dtypeStr": "C",
-      "name": "shared_with_last_name",
-      "superNames": [
-        "section_shared_with"
-      ]
-    }, {
-      "description": "full name of the user the calculation has been shared with",
-      "dtypeStr": "i",
-      "name": "shared_with_name",
-      "superNames": [
-        "section_shared_with"
-      ]
-    }, {
-      "description": "repository-internal ID of the user the calculation has been shared with",
-      "dtypeStr": "i",
-      "name": "shared_with_repo_id",
-      "superNames": [
-        "section_shared_with"
-      ]
-    }, {
-      "description": "username of a person this calculation is shared with",
-      "dtypeStr": "C",
-      "name": "shared_with_username",
-      "superNames": [
-        "section_shared_with"
-      ]
-    }, {
-      "description": "Date/time when the data was uploaded to NOMAD repository (offset from *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds)",
-      "dtypeStr": "f",
-      "name": "upload_date",
-      "superNames": [
-        "section_repository_info"
-      ]
-    }, {
-      "description": "Unique ID of the upload 'block' (upload could have been split into many archives)",
-      "dtypeStr": "i",
-      "name": "upload_id",
-      "superNames": [
-        "section_repository_info"
-      ]
-    }, {
-      "description": "identifier for an upload",
-      "dtypeStr": "C",
-      "name": "upload_repository_pid",
-      "superNames": [
-        "section_repository_info"
-      ]
-    }, {
-      "description": "First name of the uploader to NOMAD repository (includes middle names)",
-      "dtypeStr": "C",
-      "name": "uploader_first_name",
-      "superNames": [
-        "section_uploader_info"
-      ]
-    }, {
-      "description": "Last name of the uploader to NOMAD repository",
-      "dtypeStr": "C",
-      "name": "uploader_last_name",
-      "superNames": [
-        "section_uploader_info"
-      ]
-    }, {
-      "description": "full name of the user who uploaded the calculation",
-      "dtypeStr": "i",
-      "name": "uploader_name",
-      "superNames": [
-        "section_uploader_info"
-      ]
-    }, {
-      "description": "First name of the uploader to NOMAD repository (includes middle names)",
-      "dtypeStr": "i",
-      "name": "uploader_repo_id",
-      "superNames": [
-        "section_uploader_info"
-      ]
-    }, {
-      "description": "username of the uploader",
-      "dtypeStr": "C",
-      "name": "uploader_username",
-      "superNames": [
-        "section_uploader_info"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/sample_parser.nomadmetainfo.json b/gulpparser/nomad_meta_info/sample_parser.nomadmetainfo.json
deleted file mode 100644
index 891f67265565816a42173ea087c1ffec9a31ce5e..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/sample_parser.nomadmetainfo.json
+++ /dev/null
@@ -1,10 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "metainfo for the sample_parser",
-  "dependencies": [ {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }, {
-      "relativePath": "common.nomadmetainfo.json"
-    }],
-  "metaInfos": [ ]
-}
diff --git a/gulpparser/nomad_meta_info/siesta.autogenerated.nomadmetainfo.json b/gulpparser/nomad_meta_info/siesta.autogenerated.nomadmetainfo.json
deleted file mode 100644
index 37de9e83c47e83bbed541e4d7f282db40882e6d7..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/siesta.autogenerated.nomadmetainfo.json
+++ /dev/null
@@ -1,3325 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "autogenerated nomad meta info for siesta parser.  The file which generates this maintained in the parser's git repository.",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "siesta input variable \"%endblock\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_%endblock",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Atom-Setup-Only\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Atom-Setup-Only",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Atom.Debug.KB.Generation\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Atom.Debug.KB.Generation",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"AtomCoorFormatOut\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_AtomCoorFormatOut",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"AtomLeftVcte\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_AtomLeftVcte",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"AtomRightVcte\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_AtomRightVcte",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"AtomicCoordinatesFormat\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_AtomicCoordinatesFormat",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"BasisPressure\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_BasisPressure",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"BornCharge\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_BornCharge",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"BuildSuperCell\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_BuildSuperCell",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"BulkLead\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_BulkLead",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"BulkTransport\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_BulkTransport",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"BulkTransvCellSize\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_BulkTransvCellSize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"BulkTransvCellSizeX\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_BulkTransvCellSizeX",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"BulkTransvCellSizeY\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_BulkTransvCellSizeY",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"BulkTransvCellSizeZ\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_BulkTransvCellSizeZ",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"CB.MaxKappa\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_CB.MaxKappa",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"CB.WriteComplexBands\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_CB.WriteComplexBands",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"CDFT\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_CDFT",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"CDFT.MaxIter\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_CDFT.MaxIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"COOP.Write\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_COOP.Write",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"CalcIETS\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_CalcIETS",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"CalcMPSH\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_CalcMPSH",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ChangeKgridInMD\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ChangeKgridInMD",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Compat-pre-v4-DM-H\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Compat-pre-v4-DM-H",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.AllowExtrapolation\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.AllowExtrapolation",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.AllowReuse\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.AllowReuse",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.EnergyTolerance\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.EnergyTolerance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.FIRE.Mixing\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.FIRE.Mixing",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.FormattedFiles\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.FormattedFiles",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.FormattedInput\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.FormattedInput",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.FormattedOutput\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.FormattedOutput",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.HarrisTolerance\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.HarrisTolerance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.KickMixingWeight\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.KickMixingWeight",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.MixSCF1\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.MixSCF1",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.MixingWeight\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.MixingWeight",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.NormalizationTolerance\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.NormalizationTolerance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.NormalizeDuringSCF\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.NormalizeDuringSCF",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.NumberBroyden\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.NumberBroyden",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.NumberKick\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.NumberKick",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.NumberPulay\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.NumberPulay",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.OccupancyTolerance\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.OccupancyTolerance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.Pulay.Avoid.First.After.Kick\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.Pulay.Avoid.First.After.Kick",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.PulayOnFile\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.PulayOnFile",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.RequireEnergyConvergence\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.RequireEnergyConvergence",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.RequireHarrisConvergence\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.RequireHarrisConvergence",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.Tolerance\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.Tolerance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DM.UseSaveDM\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DM.UseSaveDM",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Delta\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Delta",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DeltaWorkfunction\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DeltaWorkfunction",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Diag.AllInOne\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Diag.AllInOne",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Diag.DivideAndConquer\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Diag.DivideAndConquer",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Diag.Memory\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Diag.Memory",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Diag.NoExpert\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Diag.NoExpert",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Diag.ParallelOverK\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Diag.ParallelOverK",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Diag.PreRotate\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Diag.PreRotate",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Diag.Use2D\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Diag.Use2D",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DiagMemory\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DiagMemory",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DiagScale\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DiagScale",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DirectPhi\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DirectPhi",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"DivideAndConquer\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_DivideAndConquer",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"EM.AddRhoGate\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_EM.AddRhoGate",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"EM.AddVgIsolatedLocalCharges\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_EM.AddVgIsolatedLocalCharges",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"EM.COOPCalculate\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_EM.COOPCalculate",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"EM.COOPNumberOfBonds\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_EM.COOPNumberOfBonds",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"EM.DebugRhoGate\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_EM.DebugRhoGate",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"EM.NetRhoGateCharge\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_EM.NetRhoGateCharge",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"EM.PrintLimits\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_EM.PrintLimits",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"EM.RhoGateLxMax\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_EM.RhoGateLxMax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"EM.RhoGateLxMin\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_EM.RhoGateLxMin",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"EM.RhoGateLyMax\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_EM.RhoGateLyMax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"EM.RhoGateLyMin\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_EM.RhoGateLyMin",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"EM.RhoGateLzMax\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_EM.RhoGateLzMax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"EM.RhoGateLzMin\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_EM.RhoGateLzMin",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"EM.TRCAddVCDFT\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_EM.TRCAddVCDFT",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"EM.TimeReversal\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_EM.TimeReversal",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"EM.Timings\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_EM.Timings",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"EM.addV\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_EM.addV",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"EMPDOSKSO\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_EMPDOSKSO",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"EMTransport\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_EMTransport",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ElectronicTemperature\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ElectronicTemperature",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"EnergLowestBound\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_EnergLowestBound",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"FilterCutoff\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_FilterCutoff",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"FilterTol\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_FilterTol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"FinalTransmRange\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_FinalTransmRange",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"FixAuxiliaryCell\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_FixAuxiliaryCell",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"FixAuxillaryCell\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_FixAuxillaryCell",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"FixSpin\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_FixSpin",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ForceAuxCell\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ForceAuxCell",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"FullRamp\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_FullRamp",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"HSetupOnly\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_HSetupOnly",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Harris_functional\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Harris_functional",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"HartreeLeadsBottom\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_HartreeLeadsBottom",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"HartreeLeadsLeft\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_HartreeLeadsLeft",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"HartreeLeadsRight\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_HartreeLeadsRight",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Ik_Select\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Ik_Select",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"InitTransmRange\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_InitTransmRange",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"InitTransport\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_InitTransport",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"KB.New.Reference.Orbitals\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_KB.New.Reference.Orbitals",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"KB.Rmax\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_KB.Rmax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"LDAU.units\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_LDAU.units",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"LDAUForces\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_LDAUForces",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"LDAU_METHOD\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_LDAU_METHOD",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"LatticeConstant\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_LatticeConstant",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"LongOutput\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_LongOutput",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.AnnealOption\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.AnnealOption",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.BulkModulus\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.BulkModulus",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.FCAcousticSumRule\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.FCAcousticSumRule",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.FCAtomRestart\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.FCAtomRestart",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.FCAxisRestart\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.FCAxisRestart",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.FCDispl\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.FCDispl",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.FCEigenVectors\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.FCEigenVectors",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.FCIR\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.FCIR",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.FCRead\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.FCRead",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.FCfirst\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.FCfirst",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.FClast\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.FClast",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.FinalTimeStep\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.FinalTimeStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.FireQuench\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.FireQuench",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.InitialTemperature\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.InitialTemperature",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.InitialTimeStep\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.InitialTimeStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.LengthTimeStep\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.LengthTimeStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.MaxCGDispl\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.MaxCGDispl",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.MaxForceTol\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.MaxForceTol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.MaxStressTol\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.MaxStressTol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.NoseMass\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.NoseMass",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.NumCGsteps\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.NumCGsteps",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.NumNEBsteps\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.NumNEBsteps",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.ParrinelloRahmanMass\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.ParrinelloRahmanMass",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.Quench\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.Quench",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.RelaxCellOnly\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.RelaxCellOnly",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.RemoveIntraMolecularPressure\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.RemoveIntraMolecularPressure",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.TRCSampling\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.TRCSampling",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.TRCSkip\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.TRCSkip",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.TargetPressure\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.TargetPressure",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.TargetTemperature\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.TargetTemperature",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.TauRelax\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.TauRelax",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.Timing\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.Timing",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.TypeOfRun\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.TypeOfRun",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.UseSaveCG\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.UseSaveCG",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.UseSaveNEB\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.UseSaveNEB",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.UseSaveXV\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.UseSaveXV",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.UseSaveZM\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.UseSaveZM",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.UseStructFile\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.UseStructFile",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MD.VariableCell\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MD.VariableCell",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MM.Cutoff\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MM.Cutoff",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MM.UnitsDistance\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MM.UnitsDistance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MM.UnitsEnergy\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MM.UnitsEnergy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MPSHAtomFirst\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MPSHAtomFirst",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MPSHAtomLast\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MPSHAtomLast",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MPSHOrbFirst\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MPSHOrbFirst",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MPSHOrbLast\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MPSHOrbLast",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MaxBondDistance\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MaxBondDistance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MaxSCFIterations\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MaxSCFIterations",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MeshCutoff\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MeshCutoff",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MeshSubDivisions\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MeshSubDivisions",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MinSCFIterations\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MinSCFIterations",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MixCharge\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MixCharge",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MixHamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MixHamiltonian",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MixedParallel\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MixedParallel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MonitorForcesInSCF\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MonitorForcesInSCF",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"MullikenInSCF\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_MullikenInSCF",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"NC.OrbitalRotationEnd\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_NC.OrbitalRotationEnd",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"NC.OrbitalRotationStart\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_NC.OrbitalRotationStart",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"NEB.SkipEdge\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_NEB.SkipEdge",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"NEnergReal\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_NEnergReal",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"NIVPoints\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_NIVPoints",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"NPoles\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_NPoles",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"NSlices\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_NSlices",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"NTransmPoints\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_NTransmPoints",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"NaiveAuxiliaryCell\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_NaiveAuxiliaryCell",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"NeglNonOverlapInt\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_NeglNonOverlapInt",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"NenergImCircle\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_NenergImCircle",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"NenergImLine\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_NenergImLine",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"NetCharge\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_NetCharge",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"NonCollinearSpin\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_NonCollinearSpin",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"NumSkipWriteDM\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_NumSkipWriteDM",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"NumberLinearMix\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_NumberLinearMix",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"NumberOfAtoms\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_NumberOfAtoms",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"NumberOfEigenStates\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_NumberOfEigenStates",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"NumberOfSpecies\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_NumberOfSpecies",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Number_of_species\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Number_of_species",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ON.ChemicalPotential\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ON.ChemicalPotential",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ON.ChemicalPotentialOrder\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ON.ChemicalPotentialOrder",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ON.ChemicalPotentialRc\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ON.ChemicalPotentialRc",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ON.ChemicalPotentialTemperature\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ON.ChemicalPotentialTemperature",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ON.ChemicalPotentialUse\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ON.ChemicalPotentialUse",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ON.MaxNumIter\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ON.MaxNumIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ON.UseSaveLWF\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ON.UseSaveLWF",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ON.eta\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ON.eta",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ON.eta_alpha\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ON.eta_alpha",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ON.eta_beta\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ON.eta_beta",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ON.etol\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ON.etol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ON.functional\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ON.functional",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"OccupationFunction\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_OccupationFunction",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"On.RcLWF\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_On.RcLWF",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"OpticalCalculation\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_OpticalCalculation",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Optim.Broyden\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Optim.Broyden",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Output-Structure-Only\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Output-Structure-Only",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"PAO.BasisSize\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_PAO.BasisSize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"PAO.BasisType\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_PAO.BasisType",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"PAO.EnergyShift\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_PAO.EnergyShift",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"PAO.Filter\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_PAO.Filter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"PAO.FixSplitTable\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_PAO.FixSplitTable",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"PAO.Keep.Findp.Bug\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_PAO.Keep.Findp.Bug",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"PAO.NewSplitCode\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_PAO.NewSplitCode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"PAO.OldStylePolorbs\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_PAO.OldStylePolorbs",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"PAO.SoftDefault\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_PAO.SoftDefault",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"PAO.SoftInnerRadius\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_PAO.SoftInnerRadius",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"PAO.SoftPotential\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_PAO.SoftPotential",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"PAO.SplitNorm\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_PAO.SplitNorm",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"PAO.SplitNormH\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_PAO.SplitNormH",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"PAO.SplitTailNorm\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_PAO.SplitTailNorm",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"PS.SIC\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_PS.SIC",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ParallelOverK\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ParallelOverK",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"PartialChargesAtEveryGeometry\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_PartialChargesAtEveryGeometry",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"PartialChargesAtEveryScfStep\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_PartialChargesAtEveryScfStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"PoissonMultigrid\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_PoissonMultigrid",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Print_ldau\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Print_ldau",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ProcessorGridX\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ProcessorGridX",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ProcessorGridY\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ProcessorGridY",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ProcessorGridZ\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ProcessorGridZ",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ProjectionInSCF\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ProjectionInSCF",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ProjectionMethod\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ProjectionMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"RcSpatial\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_RcSpatial",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ReInitialiseDM\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ReInitialiseDM",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ReadHamiltonian\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ReadHamiltonian",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ReadKPIN\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ReadKPIN",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ReparametrizePseudos\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ReparametrizePseudos",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Restricted.Radial.Grid\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Restricted.Radial.Grid",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Rmax.Radial.Grid\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Rmax.Radial.Grid",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"RotateSpin.Phi\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_RotateSpin.Phi",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"RotateSpin.Theta\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_RotateSpin.Theta",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SCF.LinearMixingAfterPulay\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SCF.LinearMixingAfterPulay",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SCF.MixAfterConvergence\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SCF.MixAfterConvergence",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SCF.MixingWeightAfterPulay\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SCF.MixingWeightAfterPulay",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SCF.Pulay.Damping\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SCF.Pulay.Damping",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SCF.Pulay.DebugSVD\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SCF.Pulay.DebugSVD",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SCF.Pulay.RcondSVD\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SCF.Pulay.RcondSVD",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SCF.Pulay.UseSVD\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SCF.Pulay.UseSVD",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SCF.PulayDmaxRegion\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SCF.PulayDmaxRegion",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SCF.PulayMinimumHistory\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SCF.PulayMinimumHistory",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SCF.Read.Charge.NetCDF\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SCF.Read.Charge.NetCDF",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SCF.Read.Deformation.Charge.NetCDF\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SCF.Read.Deformation.Charge.NetCDF",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SCF.Recompute-H-After-Scf\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SCF.Recompute-H-After-Scf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SCF.Want.Variational.EKS\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SCF.Want.Variational.EKS",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SCFMustConverge\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SCFMustConverge",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SIC.Flavour\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SIC.Flavour",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SIC.Lambda\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SIC.Lambda",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SIC.NoRelaxation\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SIC.NoRelaxation",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SIC.Npop\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SIC.Npop",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SIC.PopDMConv\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SIC.PopDMConv",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SIC.PopKgridFactor\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SIC.PopKgridFactor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SIC.PopSmatSparsity\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SIC.PopSmatSparsity",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SIC.ProjectionMode\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SIC.ProjectionMode",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SIC.ProjectionType\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SIC.ProjectionType",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SIC.Rot_Inv\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SIC.Rot_Inv",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"STT.Calculation\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_STT.Calculation",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"STT.LinearResponse\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_STT.LinearResponse",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SaveBaderCharge\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SaveBaderCharge",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SaveDeltaRho\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SaveDeltaRho",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SaveElectrostaticPotential\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SaveElectrostaticPotential",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SaveHS\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SaveHS",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SaveInitialChargeDensity\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SaveInitialChargeDensity",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SaveIonicCharge\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SaveIonicCharge",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SaveNeutralAtomPotential\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SaveNeutralAtomPotential",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SaveRho\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SaveRho",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SaveRhoXC\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SaveRhoXC",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SaveTotalCharge\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SaveTotalCharge",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SaveTotalPotential\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SaveTotalPotential",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Scissor.Operator\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Scissor.Operator",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SetBulkTransvCell\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SetBulkTransvCell",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Siesta2Wannier90.NumberOfBands\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Siesta2Wannier90.NumberOfBands",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Siesta2Wannier90.NumberOfBandsDown\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Siesta2Wannier90.NumberOfBandsDown",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Siesta2Wannier90.NumberOfBandsUp\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Siesta2Wannier90.NumberOfBandsUp",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Siesta2Wannier90.WriteAmn\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Siesta2Wannier90.WriteAmn",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Siesta2Wannier90.WriteEig\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Siesta2Wannier90.WriteEig",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Siesta2Wannier90.WriteMmn\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Siesta2Wannier90.WriteMmn",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Siesta2Wannier90.WriteUnk\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Siesta2Wannier90.WriteUnk",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Sigma.DSigmaDE\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Sigma.DSigmaDE",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SignatureRecords\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SignatureRecords",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SimulateDoping\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SimulateDoping",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SingleExcitation\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SingleExcitation",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SkipLastIter\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SkipLastIter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SlabDipoleCorrection\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SlabDipoleCorrection",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SolutionMethod\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SolutionMethod",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SpinConfLeads\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SpinConfLeads",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SpinOrbit\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SpinOrbit",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SpinPolarized\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SpinPolarized",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SystemLabel\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SystemLabel",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"SystemName\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_SystemName",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"TS.MixH\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_TS.MixH",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"TimeReversal\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_TimeReversal",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"TimeReversalSymmetryForKpoints\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_TimeReversalSymmetryForKpoints",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"TrCoefficients\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_TrCoefficients",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"TryMemoryIncrease\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_TryMemoryIncrease",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"UseDomainDecomposition\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_UseDomainDecomposition",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"UseNewDiagk\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_UseNewDiagk",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"UseSaveData\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_UseSaveData",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"UseSpatialDecomposition\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_UseSpatialDecomposition",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"UseStructFile\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_UseStructFile",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"UseTreeTimer\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_UseTreeTimer",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"VFinal\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_VFinal",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"VGate\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_VGate",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"VInitial\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_VInitial",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"Vna.Filter\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_Vna.Filter",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WarningMinimumAtomicDistance\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WarningMinimumAtomicDistance",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteBands\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteBands",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteCoorCerius\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteCoorCerius",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteCoorInitial\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteCoorInitial",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteCoorStep\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteCoorStep",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteCoorXmol\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteCoorXmol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteDM\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteDM",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteDM.History.NetCDF\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteDM.History.NetCDF",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteDM.NetCDF\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteDM.NetCDF",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteDMHS.History.NetCDF\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteDMHS.History.NetCDF",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteDMHS.NetCDF\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteDMHS.NetCDF",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteDMT\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteDMT",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteDenchar\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteDenchar",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteDiagdS\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteDiagdS",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteEDM\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteEDM",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteEigenvalues\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteEigenvalues",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteForces\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteForces",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteHSDeriv\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteHSDeriv",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteHamiltonPop\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteHamiltonPop",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteHirshfeldPop\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteHirshfeldPop",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteIonPlotFiles\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteIonPlotFiles",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteKbands\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteKbands",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteKpoints\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteKpoints",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteMDXmol\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteMDXmol",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteMDhistory\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteMDhistory",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteMullikenPop\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteMullikenPop",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteProjections\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteProjections",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteSpinMulliken\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteSpinMulliken",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteSpinSCF\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteSpinSCF",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteVNA\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteVNA",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteVoronoiPop\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteVoronoiPop",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"WriteWaveFunctions\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_WriteWaveFunctions",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"XML.AbortOnErrors\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_XML.AbortOnErrors",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"XML.AbortOnWarnings\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_XML.AbortOnWarnings",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"XML.Write\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_XML.Write",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ZBroadeningG\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ZBroadeningG",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ZLeftVcte\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ZLeftVcte",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ZM.CalcAllForces\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ZM.CalcAllForces",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ZM.ForceTolAngle\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ZM.ForceTolAngle",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ZM.ForceTolLength\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ZM.ForceTolLength",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ZM.MaxDisplAngle\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ZM.MaxDisplAngle",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ZM.MaxDisplLength\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ZM.MaxDisplLength",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ZM.UnitsAngle\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ZM.UnitsAngle",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ZM.UnitsLength\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ZM.UnitsLength",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ZRightVcte\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ZRightVcte",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ZVGateL\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ZVGateL",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ZVGateR\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ZVGateR",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ZeemanTermBx\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ZeemanTermBx",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ZeemanTermBy\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ZeemanTermBy",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"ZeemanTermBz\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_ZeemanTermBz",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"alloc_report_level\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_alloc_report_level",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"alloc_report_threshold\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_alloc_report_threshold",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"blocksize\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_blocksize",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"compat-pre-v4-dynamics\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_compat-pre-v4-dynamics",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"fdf-debug\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_fdf-debug",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"kgrid_cutoff\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_kgrid_cutoff",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"processorY\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_processorY",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"timer_report_threshold\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_timer_report_threshold",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"user-basis\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_user-basis",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"user-basis-netcdf\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_user-basis-netcdf",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"xc.authors\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_xc.authors",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variable \"xc.functional\"",
-      "dtypeStr": "C",
-      "name": "x_siesta_input_xc.functional",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "x_siesta_input"
-      ]
-    }, {
-      "description": "siesta input variables",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_siesta_input",
-      "superNames": [
-        "x_siesta_section_input"
-      ]
-    }, {
-      "description": "input section",
-      "kindStr": "type_section",
-      "name": "x_siesta_section_input",
-      "superNames": [
-        "section_method"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/siesta.nomadmetainfo.json b/gulpparser/nomad_meta_info/siesta.nomadmetainfo.json
deleted file mode 100644
index 31092d5fd82256acf043d8abfd5caf985a008d1b..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/siesta.nomadmetainfo.json
+++ /dev/null
@@ -1,68 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the siesta parser.  All names are expected to start with x_siesta_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }, {
-      "relativePath": "siesta.autogenerated.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "system label specified in siesta calculation.  This determines many of the filenames.",
-      "dtypeStr": "C",
-      "name": "x_siesta_system_label",
-      "shape": [],
-      "superNames": [
-          "section_run"
-      ]
-  }, {
-      "description": "system name specified in siesta calculation.  This is purely a description.",
-      "dtypeStr": "C",
-      "name": "x_siesta_system_name",
-      "shape": [],
-      "superNames": [
-          "section_run"
-      ]
-  }, {
-      "description": "XC authors (really: XC functional) in siesta calculation.",
-      "dtypeStr": "C",
-      "name": "x_siesta_xc_authors",
-      "shape": [],
-      "superNames": [
-          "x_siesta_section_input"
-      ]
-  }, {
-      "description": "basis set type",
-      "dtypeStr": "C",
-      "name": "x_siesta_pao_basis_type",
-      "shape": [],
-      "superNames": [
-	  "section_basis_set"
-      ]
-  }, {
-      "description": "architecture",
-      "dtypeStr": "C",
-      "name": "x_siesta_arch",
-      "shape": [],
-      "superNames": [
-	      "section_run"
-      ]
-  }, {
-      "description": "type of run as categorized by Siesta (optimization/md etc.)",
-      "dtypeStr": "C",
-      "name": "x_siesta_typeofrun",
-      "shape": [],
-      "superNames": [
-	      "x_siesta_section_input"
-      ]
-  }, {
-      "description": "basis set type",
-      "dtypeStr": "C",
-      "name": "x_siesta_compilerflags",
-      "shape": [],
-      "superNames": [
-	      "section_run"
-      ]
-  }]
-}
diff --git a/gulpparser/nomad_meta_info/smeagol.nomadmetainfo.json b/gulpparser/nomad_meta_info/smeagol.nomadmetainfo.json
deleted file mode 100644
index da8d00f69ddb641a6c8a0995a75bb163976dbf04..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/smeagol.nomadmetainfo.json
+++ /dev/null
@@ -1,10 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the smeagol parser.  All names are expected to start with x_smeagol_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ ]
-}
diff --git a/gulpparser/nomad_meta_info/stats.nomadmetainfo.json b/gulpparser/nomad_meta_info/stats.nomadmetainfo.json
deleted file mode 100644
index 5fb8a0c13bf2bfc6bba26efce30ba269c4b3f2d3..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/stats.nomadmetainfo.json
+++ /dev/null
@@ -1,205 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info describing statistics, i.e. collected info",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "stats by atom number",
-      "kindStr": "type_section",
-      "name": "section_stats_per_atom",
-      "superNames": [
-        "section_stats"
-      ]
-    }, {
-      "description": "stats by unreduced composition",
-      "kindStr": "type_section",
-      "name": "section_stats_per_composition",
-      "shape": [],
-      "superNames": [
-        "section_stats"
-      ]
-    }, {
-      "description": "stats by electronic structure value",
-      "kindStr": "type_section",
-      "name": "section_stats_per_electronic_structure_method",
-      "shape": [],
-      "superNames": [
-        "section_stats"
-      ]
-    }, {
-      "description": "unique geometry ids and related statistics",
-      "kindStr": "type_section",
-      "name": "section_stats_per_geometry",
-      "superNames": [
-        "section_stats_per_composition"
-      ]
-    }, {
-      "description": "statistics per meta info",
-      "kindStr": "type_section",
-      "name": "section_stats_per_meta_info",
-      "superNames": [
-        "section_stats"
-      ]
-    }, {
-      "description": "statistics per parser",
-      "kindStr": "type_section",
-      "name": "section_stats_per_parser",
-      "superNames": [
-        "section_stats"
-      ]
-    }, {
-      "description": "unique values for selected meta infos",
-      "kindStr": "type_section",
-      "name": "section_stats_values",
-      "superNames": [
-        "section_stats"
-      ]
-    }, {
-      "description": "statistics on the calculation data either of a calculation or a group of calculations. All the values here should be collectable by merging various section_stats, to build a common section_stats. Reference to the single entries should normally be avoided. Try to keep the size of this limited, the goal should be that one could cache this in memory.",
-      "kindStr": "type_section",
-      "name": "section_stats",
-      "superNames": []
-    }, {
-      "description": "length of meta info",
-      "dtypeStr": "i64",
-      "name": "stats_meta_count",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_stats"
-      ]
-    }, {
-      "description": "meta infos contained in this calculation",
-      "dtypeStr": "C",
-      "name": "stats_meta_present",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_stats"
-      ]
-    }, {
-      "description": "atom number of an atom present in the calculations, 0 is an undefined atom X",
-      "dtypeStr": "i",
-      "name": "stats_per_atom_atom_number",
-      "shape": [],
-      "superNames": [
-        "section_stats_per_atom"
-      ]
-    }, {
-      "description": "Chemical formula of the composition using chemical atom names in alphabetic order and the amount in the simulation cell if not 1.",
-      "dtypeStr": "C",
-      "name": "stats_per_composition_composition_formula",
-      "shape": [],
-      "superNames": [
-        "section_stats_per_composition"
-      ]
-    }, {
-      "description": "number of geometries (as defined by stats_per_geometry_geometry_id) with the current composition",
-      "dtypeStr": "i64",
-      "name": "stats_per_composition_n_geometries",
-      "shape": [],
-      "superNames": [
-        "section_stats_per_composition"
-      ]
-    }, {
-      "description": "number of section_single_configuration_calculation with the current composition",
-      "dtypeStr": "i64",
-      "name": "stats_per_composition_n_single_configuration_calculations",
-      "shape": [],
-      "superNames": [
-        "section_stats_per_composition"
-      ]
-    }, {
-      "description": "value of the electronic structure method",
-      "dtypeStr": "C",
-      "name": "stats_per_electronic_structure_method_value",
-      "shape": [],
-      "superNames": [
-        "section_stats_per_electronic_structure_method"
-      ]
-    }, {
-      "description": "geometry id, a checksum calculated using cell, atom position, and labels. This finds geometries that are trivially equivalent, geometries that are effectively equivalent might still have different ids.",
-      "dtypeStr": "i64",
-      "name": "stats_per_geometry_geometry_id",
-      "shape": [],
-      "superNames": [
-        "section_stats_per_geometry"
-      ]
-    }, {
-      "description": "number of section_single_configuration_calculation that have the current geometry",
-      "dtypeStr": "i64",
-      "name": "stats_per_geometry_n_single_configuration_calculations",
-      "shape": [],
-      "superNames": [
-        "section_stats_per_geometry"
-      ]
-    }, {
-      "description": "number of values of that meta info",
-      "dtypeStr": "i64",
-      "name": "stats_per_meta_info_n_values",
-      "shape": [],
-      "superNames": [
-        "section_stats_per_parser"
-      ]
-    }, {
-      "description": "name of the meta info",
-      "dtypeStr": "C",
-      "name": "stats_per_meta_info_name",
-      "shape": [],
-      "superNames": [
-        "section_stats_per_parser"
-      ]
-    }, {
-      "description": "number of main files assigned to this parser",
-      "dtypeStr": "i64",
-      "name": "stats_per_parser_n_assigned",
-      "shape": [],
-      "superNames": [
-        "section_stats_per_parser"
-      ]
-    }, {
-      "description": "number of main files that failed to be parsed",
-      "dtypeStr": "i64",
-      "name": "stats_per_parser_n_failed",
-      "shape": [],
-      "superNames": [
-        "section_stats_per_parser"
-      ]
-    }, {
-      "description": "number of main files sucessfully parsed",
-      "dtypeStr": "i64",
-      "name": "stats_per_parser_n_parsed",
-      "shape": [],
-      "superNames": [
-        "section_stats_per_parser"
-      ]
-    }, {
-      "description": "Parser id of the current parser",
-      "dtypeStr": "C",
-      "name": "stats_per_parser_parser_id",
-      "shape": [],
-      "superNames": [
-        "section_stats_per_parser"
-      ]
-    }, {
-      "description": "meta info whose values are cached here",
-      "dtypeStr": "C",
-      "name": "stats_values_meta_name",
-      "shape": [],
-      "superNames": [
-        "section_stats_values"
-      ]
-    }, {
-      "description": "unique string values for the meta info cached here",
-      "dtypeStr": "C",
-      "name": "stats_values_string_values",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_stats_values"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/summary.nomadmetainfo.json b/gulpparser/nomad_meta_info/summary.nomadmetainfo.json
deleted file mode 100644
index 570c05558e1d37d2f0bc87039083240605a186d3..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/summary.nomadmetainfo.json
+++ /dev/null
@@ -1,21 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info describing summary information on one or more calculations",
-  "dependencies": [ {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "Main section for the summary information",
-      "kindStr": "type_section",
-      "name": "section_summary",
-      "superNames": []
-    }, {
-      "description": "Uri of the object on which the summary information was collected (if defined)",
-      "dtypeStr": "f",
-      "name": "summary_source_uri",
-      "shape": [],
-      "superNames": [
-        "section_summary"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/tinker.nomadmetainfo.json b/gulpparser/nomad_meta_info/tinker.nomadmetainfo.json
deleted file mode 100644
index 373d1def0ef960359b423d6d06adca9614e70eb0..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/tinker.nomadmetainfo.json
+++ /dev/null
@@ -1,1855 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the tinker parser, all names are expected to start with x_tinker_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "PBC image flag index.",
-      "dtypeStr": "i",
-      "name": "x_tinker_atom_positions_image_index",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "units": " ",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Position of the atoms in a scaled format [0, 1].",
-      "dtypeStr": "f",
-      "name": "x_tinker_atom_positions_scaled",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "units": " ",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Position of the atoms wrapped back to the periodic box.",
-      "dtypeStr": "f",
-      "name": "x_tinker_atom_positions_wrapped",
-      "shape": [
-        "number_of_atoms",
-        3
-      ],
-      "units": "m",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Lattice dimensions in a vector. Vector includes [a, b, c] lengths.",
-      "dtypeStr": "f",
-      "name": "x_tinker_lattice_lengths",
-      "repeats": true,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "section_system",
-        "configuration_core"
-      ]
-    }, {
-      "description": "Angles of lattice vectors. Vector includes [alpha, beta, gamma] in degrees.",
-      "dtypeStr": "f",
-      "name": "x_tinker_lattice_angles",
-      "repeats": true,
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "section_system",
-        "configuration_core"
-      ]
-    }, {
-      "description": "MD barostat target pressure.",
-      "dtypeStr": "f",
-      "name": "x_tinker_barostat_target_pressure",
-      "shape": [],
-      "units": "Pa",
-      "superNames": [
-        "settings_barostat"
-      ]
-    }, {
-      "description": "MD barostat relaxation time.",
-      "dtypeStr": "f",
-      "name": "x_tinker_barostat_tau",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_barostat"
-      ]
-    }, {
-      "description": "MD barostat type, valid values are defined in the barostat_type wiki page.",
-      "dtypeStr": "C",
-      "name": "x_tinker_barostat_type",
-      "shape": [],
-      "superNames": [
-        "settings_barostat"
-      ]
-    }, {
-      "description": "MD integration time step.",
-      "dtypeStr": "f",
-      "name": "x_tinker_integrator_dt",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "MD integrator type, valid values are defined in the integrator_type wiki page.",
-      "dtypeStr": "C",
-      "name": "x_tinker_integrator_type",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "Periodic boundary condition type in the sampling (non-PBC or PBC).",
-      "dtypeStr": "C",
-      "name": "x_tinker_periodicity_type",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "Atom name of an atom in topology definition.",
-      "name": "x_tinker_atom_name",
-      "dtypeStr": "C",
-      "shape": [], 
-      "superNames": [
-        "section_atom_type"
-      ]   
-    }, {
-      "description": "Atom type of an atom in topology definition.",
-      "name": "x_tinker_atom_type",
-      "dtypeStr": "C",
-      "shape": [], 
-      "superNames": [
-        "section_atom_type"
-      ]   
-    }, {
-      "description": "Atom type of an atom in topology definition.",
-      "name": "x_tinker_atom_element",
-      "dtypeStr": "C",
-      "shape": [], 
-      "superNames": [
-        "section_atom_type"
-      ]   
-    }, {
-      "description": "Element symbol of an atom type.",
-      "dtypeStr": "C",
-      "name": "x_tinker_atom_type_element",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ]
-    }, {
-      "description": "van der Waals radius of an atom type.",
-      "dtypeStr": "f",
-      "name": "x_tinker_atom_type_radius",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ]
-    }, {
-      "description": "Reference to the atom type of each interaction atoms.",
-      "dtypeStr": "r",
-      "name": "x_tinker_interaction_atom_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": ["number_of_atoms_per_interaction"],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Number of atoms involved in this type.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "number_of_atoms_per_type",
-      "shape": [],
-      "superNames": [
-        "section_atom_type"
-      ]
-    }, {
-      "description": "Reference to the atoms of each atom type.",
-      "dtypeStr": "r",
-      "name": "x_tinker_atom_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type",
-        "x_tinker_section_atom_to_atom_type_ref"
-      ],
-      "shape": ["number_of_atoms_per_type"],
-      "superNames": [
-        "section_topology",
-        "x_tinker_section_atom_to_atom_type_ref"
-      ]
-    }, {
-      "description": "Langevin thermostat damping factor.",
-      "dtypeStr": "f",
-      "name": "x_tinker_langevin_gamma",
-      "shape": [],
-      "units": "s",
-      "superNames": [
-        "settings_thermostat"
-      ]
-    }, {
-      "description": "Reference to the atom type of each molecule interaction atoms.",
-      "dtypeStr": "r",
-      "name": "x_tinker_molecule_interaction_atom_to_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": ["number_of_atoms_per_interaction"],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Number of defined pair interactions within a molecule (L-J pairs).",
-      "dtypeStr": "i",
-      "name": "x_tinker_number_of_defined_molecule_pair_interactions",
-      "shape": [],
-      "superNames": [
-        "section_molecule_interaction"
-      ]
-    }, {
-      "description": "Number of defined pair interactions (L-J pairs).",
-      "dtypeStr": "i",
-      "name": "x_tinker_number_of_defined_pair_interactions",
-      "shape": [],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Number of requested MD integration time steps.",
-      "dtypeStr": "f",
-      "name": "x_tinker_number_of_steps_requested",
-      "shape": [],
-      "superNames": [
-        "settings_integrator"
-      ]
-    }, {
-      "description": "Reference to the atom type for pair interactions.",
-      "dtypeStr": "r",
-      "name": "x_tinker_pair_interaction_atom_type_ref",
-      "referencedSections": [
-        "section_atom_type"
-      ],
-      "shape": [
-        "x_tinker_number_of_defined_pair_interactions",
-        "number_of_atoms_per_interaction"
-      ],
-      "superNames": [
-        "section_interaction"
-      ]
-    }, {
-      "description": "Pair interactions parameters.",
-      "dtypeStr": "f",
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-      "dtypeStr": "C",
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-    }, {
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-    }, {
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-      "section_run",
-      "x_tinker_section_control_parameters"
-    ]    
-  }, { 
-    "description": "tinker running environment and control parameters.",
-    "name":"x_tinker_inout_control_lambda",
-    "dtypeStr": "C", 
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_tinker_section_control_parameters"
-    ]    
-  }, { 
-    "description": "tinker running environment and control parameters.",
-    "name":"x_tinker_inout_control_mutate",
-    "dtypeStr": "C", 
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_tinker_section_control_parameters"
-    ]    
-  }, { 
-    "description": "tinker running environment and control parameters.",
-    "name":"x_tinker_inout_control_basin",
-    "dtypeStr": "C", 
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_tinker_section_control_parameters"
-    ]    
-  }, { 
-    "description": "tinker running environment and control parameters.",
-    "name":"x_tinker_inout_control_pme_grid",
-    "dtypeStr": "C", 
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_tinker_section_control_parameters"
-    ]    
-  }, { 
-    "description": "tinker running environment and control parameters.",
-    "name":"x_tinker_inout_control_pme_order",
-    "dtypeStr": "C", 
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_tinker_section_control_parameters"
-    ]    
-  }, { 
-    "description": "tinker running environment and control parameters.",
-    "name":"x_tinker_inout_control_nstep",
-    "dtypeStr": "i", 
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_tinker_section_control_parameters"
-    ]    
-  }, { 
-    "description": "tinker running environment and control parameters.",
-    "name":"x_tinker_inout_control_initial_configuration_file",
-    "dtypeStr": "C", 
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_tinker_section_control_parameters"
-    ]    
-  }, { 
-    "description": "tinker running environment and control parameters.",
-    "name":"x_tinker_inout_control_final_configuration_file",
-    "dtypeStr": "C", 
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_tinker_section_control_parameters"
-    ]    
-  }, { 
-    "description": "tinker running environment and control parameters.",
-    "name":"x_tinker_inout_control_initial_trajectory_file",
-    "dtypeStr": "C", 
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_tinker_section_control_parameters"
-    ]    
-  }, { 
-    "description": "tinker running environment and control parameters.",
-    "name":"x_tinker_inout_control_restart_file",
-    "dtypeStr": "C", 
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_tinker_section_control_parameters"
-    ]    
-  }, { 
-    "description": "tinker running environment and control parameters.",
-    "name":"x_tinker_inout_control_archive_file",
-    "dtypeStr": "C", 
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_tinker_section_control_parameters"
-    ]    
-  }, { 
-    "description": "tinker running environment and control parameters.",
-    "name":"x_tinker_inout_control_force_field_file",
-    "dtypeStr": "C", 
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_tinker_section_control_parameters"
-    ]    
-  }, { 
-    "description": "tinker running environment and control parameters.",
-    "name":"x_tinker_inout_control_key_file",
-    "dtypeStr": "C", 
-    "shape": [],
-    "superNames": [
-      "section_run",
-      "x_tinker_section_control_parameters"
-    ]    
-  }, { 
-    "description": "tinker running environment and control parameters.",
-    "name": "x_tinker_inout_control_coordinate_file_list",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_tinker_section_control_parameters"
-    ]   
-  }, {
-    "description": "tinker running environment and control parameters.",
-    "name": "x_tinker_inout_control_structure_file",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_tinker_section_control_parameters"
-    ]   
-  }, {
-    "description": "tinker running environment and control parameters.",
-    "name": "x_tinker_inout_control_parameter_file",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_tinker_section_control_parameters"
-    ]   
-  }, {
-    "description": "tinker running environment and control parameters.",
-    "name": "x_tinker_inout_control_input_file",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_tinker_section_control_parameters"
-    ]   
-  }, {
-    "description": "tinker running environment and control parameters.",
-    "name": "x_tinker_inout_control_topology_file",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_tinker_section_control_parameters"
-    ]   
-  }, {
-    "description": "tinker running environment and control parameters.",
-    "name": "x_tinker_inout_control_configuration_file",
-    "dtypeStr": "C",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_tinker_section_control_parameters"
-    ]   
-  }, {
-    "description": "tinker running environment and control parameters.",
-    "name": "x_tinker_inout_control_number_of_parameter_files",
-    "dtypeStr": "i",
-    "shape": [], 
-    "superNames": [
-      "section_run",
-      "x_tinker_section_control_parameters"
-    ]   
-  }, {
-    "description": "tinker running environment and control parameters.",
-    "name": "x_tinker_inout_control_parameter_files",
-    "dtypeStr": "C",
-    "shape": [
-        "x_tinker_inout_control_number_of_parameter_files"
-    ], 
-    "superNames": [
-      "section_run",
-      "x_tinker_section_control_parameters"
-    ]   
-  }, {
-    "name": "x_tinker_section_atom_to_atom_type_ref",
-    "kindStr": "type_section",
-    "description": "Section to store atom label to atom type definition list",
-    "repeats": true,
-    "shape": [],
-    "superNames": [
-      "section_topology"
-    ]
-  }, {
-    "description": "Parameters of mdin belonging to x_tinker_section_control_parameters.",
-    "kindStr": "type_abstract_document_content",
-    "name": "x_tinker_mdin_control_parameters",
-    "repeats": true,
-    "superNames": [
-      "x_tinker_section_control_parameters"
-    ]
-  },   {
-    "description":"finline in mdin",
-    "name": "x_tinker_mdin_finline",
-    "superNames": [
-      "section_system",
-      "section_run"
-    ],
-    "dtypeStr": "C",
-    "shape": []
-  },  {
-    "name": "x_tinker_input_units_store",
-    "description": "It determines the units of all quantities specified in the input script and data file, as well as quantities output to the screen, log file, and dump files.",
-    "superNames": ["section_topology"],
-    "dtypeStr": "C",
-    "shape": []
-  },
-    {
-      "name": "x_tinker_data_bond_types_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_tinker_data_bond_count_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_tinker_data_angle_count_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_tinker_data_atom_types_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_tinker_data_dihedral_count_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "i",
-      "shape": []
-    },
-    {
-      "name": "x_tinker_data_angles_store",
-      "description": "store temporarly",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_tinker_data_angle_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_tinker_data_bond_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_tinker_data_dihedral_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_tinker_data_dihedral_coeff_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_tinker_masses_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_tinker_data_topo_list_store",
-      "description": "tmp",
-      "superNames": ["section_topology"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_tinker_traj_timestep_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_tinker_traj_number_of_atoms_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_tinker_traj_box_bound_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },    {
-      "name": "x_tinker_traj_box_bounds_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_tinker_traj_variables_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_tinker_traj_atoms_store",
-      "description": "tmp",
-      "superNames": ["section_system"],
-      "dtypeStr": "C",
-      "shape": []
-    },
-    {
-      "name": "x_tinker_program_working_path",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_tinker_program_execution_host",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_tinker_program_execution_path",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_tinker_program_module",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_tinker_program_execution_date",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_tinker_program_execution_time",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_tinker_mdin_header",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    },
-    {
-      "name": "x_tinker_mdin_wt",
-      "description": "tmp",
-      "dtypeStr": "C",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Gives the number of volumes in this sequence of frames, see x_tinker_frame_sequence_volume.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_tinker_number_of_volumes_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of densities in this sequence of frames, see x_tinker_frame_sequence_density.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_tinker_number_of_density_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of bond_energies in this sequence of frames, see x_tinker_frame_sequence_bond_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_tinker_number_of_bond_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of bond_energies in this sequence of frames, see x_tinker_frame_sequence_virial_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_tinker_number_of_virial_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of angle_energies in this sequence of frames, see x_tinker_frame_sequence_angle_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_tinker_number_of_angle_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of proper_dihedral_energies in this sequence of frames, see x_tinker_frame_sequence_proper_dihedral_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_tinker_number_of_proper_dihedral_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of improper_dihedral_energies in this sequence of frames, see x_tinker_frame_sequence_improper_dihedral_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_tinker_number_of_improper_dihedral_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of cross_dihedral_energies in this sequence of frames, see x_tinker_frame_sequence_cross_dihedral_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_tinker_number_of_cross_dihedral_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of vdw_energies in this sequence of frames, see x_tinker_frame_sequence_vdw_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_tinker_number_of_vdw_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of boundary_energies in this sequence of frames, see x_tinker_frame_sequence_boundary_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_tinker_number_of_boundary_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of electrostatic_energies in this sequence of frames, see x_tinker_frame_sequence_electrostatic_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_tinker_number_of_electrostatic_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of total_energies in this sequence of frames, see x_tinker_frame_sequence_total_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_tinker_number_of_total_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of total_kinetic_energies in this sequence of frames, see x_tinker_frame_sequence_total_kinetic_energy_frames.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_tinker_number_of_total_kinetic_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Gives the number of misc_energies in this sequence of frames, see x_tinker_frame_sequence_misc_energy.",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_tinker_number_of_misc_energies_in_sequence",
-      "shape": [],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_tinker_frame_sequence_density values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_tinker_frame_sequence_density_frames",
-      "shape": [
-        "x_tinker_number_of_density_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the density along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_density_frames.",
-      "dtypeStr": "f",
-      "name": "x_tinker_frame_sequence_density",
-      "shape": [
-        "x_tinker_number_of_density_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_tinker_frame_sequence_cross_dihedral_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_tinker_frame_sequence_cross_dihedral_energy_frames",
-      "shape": [
-        "x_tinker_number_of_cross_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the cross_dihedral_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_cross_dihedral_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_tinker_frame_sequence_cross_dihedral_energy",
-      "shape": [
-        "x_tinker_number_of_cross_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_tinker_frame_sequence_improper_dihedral_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_tinker_frame_sequence_improper_dihedral_energy_frames",
-      "shape": [
-        "x_tinker_number_of_improper_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the improper_dihedral_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_improper_dihedral_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_tinker_frame_sequence_improper_dihedral_energy",
-      "shape": [
-        "x_tinker_number_of_improper_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_tinker_frame_sequence_proper_dihedral_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_tinker_frame_sequence_proper_dihedral_energy_frames",
-      "shape": [
-        "x_tinker_number_of_proper_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the proper_dihedral_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_proper_dihedral_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_tinker_frame_sequence_proper_dihedral_energy",
-      "shape": [
-        "x_tinker_number_of_proper_dihedral_energy_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_tinker_frame_sequence_bond_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_tinker_frame_sequence_bond_energy_frames",
-      "shape": [
-        "x_tinker_number_of_bond_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_tinker_frame_sequence_virial_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_tinker_frame_sequence_virial_energy_frames",
-      "shape": [
-        "x_tinker_number_of_virial_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the bond_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_bond_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_tinker_frame_sequence_bond_energy",
-      "shape": [
-        "x_tinker_number_of_bond_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the virial_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_virial_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_tinker_frame_sequence_virial_energy",
-      "shape": [
-        "x_tinker_number_of_virial_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_tinker_frame_sequence_boundary values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_tinker_frame_sequence_boundary_frames",
-      "shape": [
-        "x_tinker_number_of_boundary_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the boundary along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_boundary_frames.",
-      "dtypeStr": "f",
-      "name": "x_tinker_frame_sequence_boundary",
-      "shape": [
-        "x_tinker_number_of_boundary_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_tinker_frame_sequence_angle_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_tinker_frame_sequence_angle_energy_frames",
-      "shape": [
-        "x_tinker_number_of_angle_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the angle_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_angle_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_tinker_frame_sequence_angle_energy",
-      "shape": [
-        "x_tinker_number_of_angle_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_tinker_frame_sequence_vdw_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_tinker_frame_sequence_vdw_energy_frames",
-      "shape": [
-        "x_tinker_number_of_vdw_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the vdw_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_vdw_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_tinker_frame_sequence_vdw_energy",
-      "shape": [
-        "x_tinker_number_of_vdw_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_tinker_frame_sequence_electrostatic_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_tinker_frame_sequence_electrostatic_energy_frames",
-      "shape": [
-        "x_tinker_number_of_electrostatic_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the electrostatic_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_electrostatic_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_tinker_frame_sequence_electrostatic_energy",
-      "shape": [
-        "x_tinker_number_of_electrostatic_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_tinker_frame_sequence_total_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_tinker_frame_sequence_total_energy_frames",
-      "shape": [
-        "x_tinker_number_of_total_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the total_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_total_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_tinker_frame_sequence_total_energy",
-      "shape": [
-        "x_tinker_number_of_total_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_tinker_frame_sequence_total_kinetic_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_tinker_frame_sequence_total_kinetic_energy_frames",
-      "shape": [
-        "x_tinker_number_of_total_kinetic_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the total_kinetic_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_total_kinetic_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_tinker_frame_sequence_total_kinetic_energy",
-      "shape": [
-        "x_tinker_number_of_total_kinetic_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_tinker_frame_sequence_misc_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_tinker_frame_sequence_misc_energy_frames",
-      "shape": [
-        "x_tinker_number_of_misc_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the misc_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_misc_energy_frames.",
-      "dtypeStr": "f",
-      "name": "x_tinker_frame_sequence_misc_energy",
-      "shape": [
-        "x_tinker_number_of_misc_energies_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the strictly increasing indices of the frames the x_tinker_frame_sequence_volume values refers to. If not given it defaults to the trivial mapping 0,1,...",
-      "dtypeStr": "i",
-      "name": "x_tinker_frame_sequence_volume_frames",
-      "shape": [
-        "x_tinker_number_of_volumes_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Array containing the values of the volume along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_volume_frames.",
-      "dtypeStr": "f",
-      "name": "x_tinker_frame_sequence_volume",
-      "shape": [
-        "x_tinker_number_of_volumes_in_sequence"
-      ],
-      "superNames": [
-        "section_frame_sequence"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to section method.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_tinker_mdin_method",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "section for gathering values for MD steps",
-      "kindStr": "type_section",
-      "name": "x_tinker_section_single_configuration_calculation",
-      "repeats": true,
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Parameters of mdout belonging to section_single_configuration_calculation.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_tinker_mdout_single_configuration_calculation",
-      "repeats": true,
-      "superNames": [
-        "x_tinker_section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to section method.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_tinker_mdout_method",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to settings run.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_tinker_mdout_run",
-      "superNames": [
-        "settings_run"
-      ]
-    }, {
-      "description": "Parameters of mdin belonging to settings run.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_tinker_mdin_run",
-      "superNames": [
-        "settings_run"
-      ]
-    }
-  ]
-}
diff --git a/gulpparser/nomad_meta_info/turbomole.nomadmetainfo.json b/gulpparser/nomad_meta_info/turbomole.nomadmetainfo.json
deleted file mode 100644
index b6e9aea69a13cce15204c112ebdd8bcdc318604f..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/turbomole.nomadmetainfo.json
+++ /dev/null
@@ -1,715 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the TURBOMOLE parser, all names are expected to start with x_turbomole_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "The label of the atoms in the system",
-      "dtypeStr": "C",
-      "name": "x_turbomole_controlIn_atom_label",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "The number of atoms in the system",
-      "dtypeStr": "f",
-      "name": "x_turbomole_controlIn_atom_number",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Status mean here ON or OFF",
-      "dtypeStr": "C",
-      "name": "x_turbomole_controlIn_basis_status",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Status mean here ON or OFF",
-      "dtypeStr": "C",
-      "name": "x_turbomole_controlIn_cartesian_status",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_turbomole_controlIn_damping_parameter_min",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_turbomole_controlIn_damping_parameter_start",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_turbomole_controlIn_damping_parameter_step",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Status mean here ON or OFF",
-      "dtypeStr": "C",
-      "name": "x_turbomole_controlIn_dipole_status",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Status mean here ON or OFF",
-      "dtypeStr": "C",
-      "name": "x_turbomole_controlIn_global_status",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Status mean here ON or OFF",
-      "dtypeStr": "C",
-      "name": "x_turbomole_controlIn_hessian_status",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Status mean here ON or OFF",
-      "dtypeStr": "C",
-      "name": "x_turbomole_controlIn_interconversion_status",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "f",
-      "name": "x_turbomole_controlIn_number_of_integral_stored",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "The kind of operating system",
-      "dtypeStr": "C",
-      "name": "x_turbomole_controlIn_operating_system",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_turbomole_controlIn_pople_kind",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_turbomole_controlIn_scf_conv",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_turbomole_controlIn_scf_iter_limit",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "C",
-      "name": "x_turbomole_controlIn_scfintunit_file",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_turbomole_controlIn_scfintunit_size",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_turbomole_controlIn_scfintunit_unit",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "The given symmetry of the system",
-      "dtypeStr": "C",
-      "name": "x_turbomole_controlIn_symmetry",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "-",
-      "dtypeStr": "i",
-      "name": "x_turbomole_controlIn_time_for_integral_calc",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "The integration cells",
-      "dtypeStr": "i",
-      "name": "x_turbomole_controlInOut_grid_integration_cells",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_turbomole_section_functionals"
-      ]
-    }, {
-      "description": "type of the used grid integration",
-      "dtypeStr": "C",
-      "name": "x_turbomole_controlInOut_grid_integration",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_turbomole_section_functionals"
-      ]
-    }, {
-      "description": "Type of the partition function used",
-      "dtypeStr": "C",
-      "name": "x_turbomole_controlInOut_grid_partition_func",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_turbomole_section_functionals"
-      ]
-    }, {
-      "description": "Sharpness of the partition function",
-      "dtypeStr": "i",
-      "name": "x_turbomole_controlInOut_grid_partition_sharpness",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_turbomole_section_functionals"
-      ]
-    }, {
-      "description": "Grid points number",
-      "dtypeStr": "i",
-      "name": "x_turbomole_controlInOut_grid_points_number",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_turbomole_section_functionals"
-      ]
-    }, {
-      "description": "The size of the radial grid",
-      "dtypeStr": "i",
-      "name": "x_turbomole_controlInOut_grid_radial_grid_size",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_turbomole_section_functionals"
-      ]
-    }, {
-      "description": "The radial integration type",
-      "dtypeStr": "C",
-      "name": "x_turbomole_controlInOut_grid_radial_integration",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_turbomole_section_functionals"
-      ]
-    }, {
-      "description": "The size of the used grid",
-      "dtypeStr": "i",
-      "name": "x_turbomole_controlInOut_grid_size",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_turbomole_section_functionals"
-      ]
-    }, {
-      "description": "Damping of the two-electron contributions to Fock matrix in the present SCF iteration",
-      "dtypeStr": "f",
-      "name": "x_turbomole_damping_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "change of the eigenvalues in the current SCF iteration",
-      "dtypeStr": "f",
-      "name": "x_turbomole_delta_eigenvalues",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "version of the DFT-D3 van-der-Waals correction that is used",
-      "dtypeStr": "C",
-      "name": "x_turbomole_dft_d3_version",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Correlation energy at a given eigenstate from perturbative GW",
-      "dtypeStr": "f",
-      "name": "x_turbomole_eigenvalue_correlation_perturbativeGW",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_turbomole_section_eigenvalues_GW"
-      ],
-      "units": "J"
-    }, {
-      "description": "Exact exchange energy at given eigenstate from perturbative GW",
-      "dtypeStr": "f",
-      "name": "x_turbomole_eigenvalue_ExactExchange_perturbativeGW",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_turbomole_section_eigenvalues_GW"
-      ],
-      "units": "J"
-    }, {
-      "description": "Self-energy at a given eigenstate from perturbative GW",
-      "dtypeStr": "f",
-      "name": "x_turbomole_eigenvalue_ExchangeCorrelation_perturbativeGW",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_turbomole_section_eigenvalues_GW"
-      ],
-      "units": "J"
-    }, {
-      "description": "KS exchange correlation energy at a given eigenstate needed to calculate the quasi-particle energy in perturbative GW",
-      "dtypeStr": "f",
-      "name": "x_turbomole_eigenvalue_ks_ExchangeCorrelation",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_turbomole_section_eigenvalues_GW"
-      ],
-      "units": "J"
-    }, {
-      "description": "KS ground state energy at a given eigenstate needed in perturbative GW",
-      "dtypeStr": "f",
-      "name": "x_turbomole_eigenvalue_ks_GroundState",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_turbomole_section_eigenvalues_GW"
-      ],
-      "units": "J"
-    }, {
-      "description": "Quasiparticle energy at a given eigenstate from perturbative GW",
-      "dtypeStr": "f",
-      "name": "x_turbomole_eigenvalue_quasiParticle_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_turbomole_section_eigenvalues_GW"
-      ],
-      "units": "J"
-    }, {
-      "description": "Irreducible representation the eigenstates belong to.",
-      "dtypeStr": "C",
-      "name": "x_turbomole_eigenvalues_irreducible_representation",
-      "shape": [
-        "number_of_spin_channels",
-        "number_of_eigenvalues_kpoints",
-        "number_of_eigenvalues"
-      ],
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "Total energy contribution from one-electron integrals",
-      "dtypeStr": "f",
-      "name": "x_turbomole_energy_1electron_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "Total energy contribution from two-electron integrals",
-      "dtypeStr": "f",
-      "name": "x_turbomole_energy_2electron_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "TODO:",
-      "dtypeStr": "f",
-      "name": "x_turbomole_ExchangeCorrelation_perturbativeGW_derivation",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_turbomole_section_eigenvalues_GW"
-      ]
-    }, {
-      "description": "type of the used correlation functional",
-      "dtypeStr": "C",
-      "name": "x_turbomole_functional_type_correlation",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "type of the used exchange functional",
-      "dtypeStr": "C",
-      "name": "x_turbomole_functional_type_exchange",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "By default Turbomole only keeps the output of the final iteration once the geometry has been converged, thus the entire optimization trajectory cannot be rebuild in most cases. Instead, this value contains the optimization cycle index to indicate how many iterations have preceded this one.",
-      "dtypeStr": "i",
-      "name": "x_turbomole_geometry_optimization_cycle_index",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "geometry optimization convergence criterion - Root Mean Square of displacements",
-      "dtypeStr": "f",
-      "name": "x_turbomole_geometry_optimization_geometry_change_rms",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ],
-      "units": "m"
-    }, {
-      "description": "geometry optimization convergence criterion - Root Mean Square of forces",
-      "dtypeStr": "f",
-      "name": "x_turbomole_geometry_optimization_threshold_force_rms",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ],
-      "units": "N"
-    }, {
-      "description": "geometry optimization trust region - initial radius",
-      "dtypeStr": "f",
-      "name": "x_turbomole_geometry_optimization_trustregion_initial",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ],
-      "units": "m"
-    }, {
-      "description": "geometry optimization trust region - maximum radius",
-      "dtypeStr": "f",
-      "name": "x_turbomole_geometry_optimization_trustregion_max",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ],
-      "units": "m"
-    }, {
-      "description": "geometry optimization trust region - minimum radius",
-      "dtypeStr": "f",
-      "name": "x_turbomole_geometry_optimization_trustregion_min",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ],
-      "units": "m"
-    }, {
-      "description": "The employed GW approximation.",
-      "dtypeStr": "C",
-      "name": "x_turbomole_gw_approximation",
-      "shape": [],
-      "superNames": [
-        "section_method",
-        "settings_GW"
-      ]
-    }, {
-      "description": "[TO BE VERIFIED]Infinitesimal complex energy shift. Negative value switches to calculating at that value but extrapolating to 0 in linear approximation.",
-      "dtypeStr": "f",
-      "name": "x_turbomole_gw_eta_factor",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "section_method",
-        "settings_GW"
-      ],
-      "units": "J"
-    }, {
-      "description": "If true, the pure RPA response function is calculated. Otherwise, the TDDFT response function is calculated and used to screen the coulomb interaction.",
-      "dtypeStr": "b",
-      "name": "x_turbomole_gw_use_rpa_response",
-      "shape": [],
-      "superNames": [
-        "section_method",
-        "settings_GW"
-      ]
-    }, {
-      "description": "The name of the Turbomole module used for this single configuration calculation.",
-      "dtypeStr": "C",
-      "name": "x_turbomole_module",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "compute node",
-      "dtypeStr": "C",
-      "name": "x_turbomole_nodename",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "Norm of the DIIS error in an SCF-iteration",
-      "dtypeStr": "f",
-      "name": "x_turbomole_norm_diis_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "orbital with the largest residual norm for the Fia block in this iteration",
-      "dtypeStr": "C",
-      "name": "x_turbomole_norm_fia_orbital_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "Maximal resid. norm for Fia-block in an SCF-iteration",
-      "dtypeStr": "f",
-      "name": "x_turbomole_norm_fia_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "orbital with the largest residual Fock norm in this iteration",
-      "dtypeStr": "C",
-      "name": "x_turbomole_norm_fock_orbital_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "Maximal resid. fock norm in an SCF-iteration",
-      "dtypeStr": "f",
-      "name": "x_turbomole_norm_fock_scf_iteration",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "Charges of the point charges in the unit cell used by the PCEEM embedding model",
-      "dtypeStr": "f",
-      "name": "x_turbomole_pceem_charges",
-      "shape": [
-        "number_of_atoms"
-      ],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Maximum multipole moment used in the PCEEM embedding",
-      "dtypeStr": "i",
-      "name": "x_turbomole_pceem_max_multipole",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Minimum separation between cells in PCEEM embedding for periodic fast multipole treatment",
-      "dtypeStr": "f",
-      "name": "x_turbomole_pceem_min_separation_cells",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Multipole precision parameter for PCEEM embedding",
-      "dtypeStr": "f",
-      "name": "x_turbomole_pceem_multipole_precision",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "Final potential energy",
-      "dtypeStr": "f",
-      "name": "x_turbomole_potential_energy_final",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "section for the eigenvalues of a GW calculation (at present only pertubative G0W0)",
-      "kindStr": "type_section",
-      "name": "x_turbomole_section_eigenvalues_GW",
-      "repeats": true,
-      "superNames": [
-        "section_eigenvalues"
-      ]
-    }, {
-      "description": "section for one list of XC functionals",
-      "kindStr": "type_section",
-      "name": "x_turbomole_section_functionals",
-      "repeats": true,
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Type of UHF molecular orbital",
-      "dtypeStr": "C",
-      "name": "x_turbomole_uhfmo_type",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "IR activicity for vibration modes",
-      "dtypeStr": "b",
-      "name": "x_turbomole_vibrations_infrared_activity",
-      "shape": [
-        "x_turbomole_vibrations_num_modes"
-      ],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Raman activicity for vibration modes",
-      "dtypeStr": "b",
-      "name": "x_turbomole_vibrations_raman_activity",
-      "shape": [
-        "x_turbomole_vibrations_num_modes"
-      ],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "IR Intensity for each vibrational normal mode",
-      "dtypeStr": "f",
-      "name": "x_turbomole_vibrations_intensities",
-      "shape": [
-        "x_turbomole_vibrations_num_modes"
-      ],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Excitation energy associated with the vibrational normal modes.",
-      "dtypeStr": "f",
-      "name": "x_turbomole_vibrations_mode_energies",
-      "shape": [
-        "x_turbomole_vibrations_num_modes"
-      ],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Nuclear displacements for each vibrational normal mode",
-      "dtypeStr": "f",
-      "name": "x_turbomole_vibrations_normal_modes",
-      "shape": [
-        "x_turbomole_vibrations_num_modes",
-        "number_of_atoms",
-        3
-      ],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Number of vibrational normal modes",
-      "dtypeStr": "i",
-      "name": "x_turbomole_vibrations_num_modes",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Final value from the virial theorem",
-      "dtypeStr": "f",
-      "name": "x_turbomole_virial_theorem",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "Final Wave Function Norm",
-      "dtypeStr": "f",
-      "name": "x_turbomole_wave_func_norm",
-      "shape": [],
-      "superNames": [
-        "section_single_configuration_calculation"
-      ]
-    }, {
-      "description": "XC functional type",
-      "dtypeStr": "C",
-      "name": "x_turbomole_XC_functional_type",
-      "repeats": true,
-      "superNames": [
-        "x_turbomole_section_functionals"
-      ]
-    }, {
-      "description": "TODO:",
-      "dtypeStr": "f",
-      "name": "x_turbomole_Z_factor",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_turbomole_section_eigenvalues_GW"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/vasp.nomadmetainfo.json b/gulpparser/nomad_meta_info/vasp.nomadmetainfo.json
deleted file mode 100644
index 84500603895b7f050956da781cc0ceec83b4271e..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/vasp.nomadmetainfo.json
+++ /dev/null
@@ -1,1253 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the Vasp parser, all names are expected to start with x_vasp_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "build date as string",
-      "dtypeStr": "C",
-      "name": "vasp_build_date",
-      "shape": [],
-      "superNames": [
-        "program_info"
-      ]
-    }, {
-      "description": "date of last modification of the source as string",
-      "dtypeStr": "C",
-      "name": "vasp_src_date",
-      "shape": [],
-      "superNames": [
-        "program_info"
-      ]
-    }, {
-      "description": "reference to the atom kinds of each atom",
-      "dtypeStr": "r",
-      "name": "x_vasp_atom_kind_refs",
-      "referencedSections": [
-        "section_method_atom_kind"
-      ],
-      "shape": [
-        "number_of_atoms"
-      ],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "algorithm: Normal (Davidson) | Fast | Very_Fast (RMM-DIIS) | Conjugate | All | Damped | Subrot | Eigenval | None | Nothing | Exact | Diag. Value stored in incar.",
-      "dtypeStr": "C",
-      "name": "x_vasp_incar_ALGO",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "mixing amount. Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_AMIX",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "maximum distance for pair correlation function. Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_APACO",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "tags for mixing. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_BMIX",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "relative energy change error. Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_DEPER",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "center of cell for dipol. Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_DIPOL",
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "fine tuning of diagonalization accuracy (EDIFF/N-BANDS/4). Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_EBREAK",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "stopping-criterion for ionic upd. Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_EDIFFG",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "stopping-criterion for electronic upd. Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_EDIFF",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "EMAX energy-range for DOSCAR file. Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_EMIN,",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "energy cutoff in eV. Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_ENCUT",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param",
-        "settings_numerical_parameter"
-      ]
-    }, {
-      "description": "Maximum cutoff (normally specified only in POTCAR). Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_ENMAX",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "xc-type: 91 Perdew -Wang 91, PE Perdew-Burke-Ernzerhof, RP revised Perdew-Burke-Ernzerhof, AM AM05 (Ref. [49,50], VASP tests see Ref. [51]), PS Perdew-Burke-Ernzerhof revised for solids (PBEsol, see Ref. [52]). Value stored in incar.",
-      "dtypeStr": "C",
-      "name": "x_vasp_incar_GGA",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "algorithm: use only 8 (CG) or 48 (RMM DIIS). Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_IALGO",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "ionic relaxation: 0-MD 1-quasi-New 2-CG. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_IBRION",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "charge: 1-file 2-atom 10-const. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_ICHARG",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "initial electr wf. : 0-lowe 1-rand. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_INIWAV",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "calculate stress and what to relax. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_ISIF",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "part. occupancies: -5 Bloechl -4-tet -1-fermi 0-gaus >0 MP. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_ISMEAR",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "spin polarized calculation (2-yes 1-no). Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_ISPIN",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "ISTART startjob: 0-new 1-cont 2-samecut. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_ISTART",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "symmetry: 0-nonsym 1-usesym. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_ISYM",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "prediction of wf.: 0-non 1-charg 2-wave 3-comb. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_IWAVPR",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "outer block. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_KBLOCK",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "overlap communcation with calculations. Value stored in incar.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incar_LASYNC",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "create CHGCAR. Value stored in incar.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incar_LCHARG",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "Harris-correction to forces. Value stored in incar.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incar_LCORR",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "Switches on the L(S)DA+U approach. Value stored in incar.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incar_LDAU",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "create ELFCAR. Value stored in incar.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incar_LELF",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "create PROOUT. Value stored in incar.",
-      "dtypeStr": "C",
-      "name": "x_vasp_incar_LORBIT",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "if data distribution in real space is done plane wise. Value stored in incar.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incar_LPLANE",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "non-local projectors in real space. Value stored in incar.",
-      "dtypeStr": "C",
-      "name": "x_vasp_incar_LREAL",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "switch off scaLAPACK. Value stored in incar.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incar_LSCALAPACK",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "switch off LU decomposition. Value stored in incar.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incar_LSCALU",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "Determines whether the total local potential (file LOCPOT ) contains the entire local potential (ionic plus Hartree plus exchange correlation) or the electrostatic contributions only (ionic plus Hartree). Note that in VASP.5.2.12, the default is to write the entire local potential, including the exchange correlation potential. Value stored in incar.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incar_LVHAR",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "create LOCPOT. Value stored in incar.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incar_LVTOT",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "create WAVECAR. Value stored in incar.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incar_LWAVE",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "initial magnetic moments. Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_MAGMOM",
-      "shape": [
-        "numer_of_magmom"
-      ],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "Number of bands included in the calculation. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_NBANDS",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "Blocking for some BLAS calls. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_NBLK",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "inner block. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_NBLOCK",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "total number of electrons. Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_NELECT",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "number of non self consistent electronic steps. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_NELMDL",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "min nr. of electronic steps. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_NELMIN",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "max nr. of electronic steps. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_NELM",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "Number of points of the FFT mesh for the charges along the first lattice vector. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_NGXF",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "Number of points of the FFT mesh for the orbitals along the first lattice vector. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_NGX",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "Number of points of the FFT mesh for the charges along the second lattice vector. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_NGYF",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "Number of points of the FFT mesh for the orbitals along the second lattice vector. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_NGY",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "Number of points of the FFT mesh for the charges along the third lattice vector. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_NGZF",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "Number of points of the FFT mesh for the orbitals along the third lattice vector. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_NGZ",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "number of slots in pair correlation function. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_NPACO",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "parallelization over bands. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_NPAR",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "number of bands are optimized at the same time with RMM-DIIS (IALGO=48). Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_NSIM",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "number of steps for ionic upd. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_NSW",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "fix spin moment to specified value. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_NUPDOWN",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "verbosity (how much information is written by vasp). Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_NWRITE",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "Incar parameters. Value stored in incar.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_vasp_incar_param",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "mass of ions in am. Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_POMASS",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "time-step for ion-motion (fs). Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_POTIM",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "precision: medium, high or low, normal, accurate. Value stored in incar.",
-      "dtypeStr": "C",
-      "name": "x_vasp_incar_PREC",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "determines how precise the projectors are represented in real space. Value stored in incar.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incar_ROPT",
-      "shape": [
-        "number_of_atom_types"
-      ],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "Wigner-Seitz radius for each atom type. Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_RWIGS",
-      "shape": [
-        "numer_of_atom_types"
-      ],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "broadening in eV -4-tet -1-fermi 0-gaus. Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_SIGMA",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "Nose mass-parameter (am). Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_SMASS",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "precision in symmetry routines. Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_SYMPREC",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "Name for the system (user given denomination). Value stored in incar.",
-      "dtypeStr": "C",
-      "name": "x_vasp_incar_SYSTEM",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "temperature at the start of the run. Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_TEBEG",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "temperature at the end of the run. Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_TEEND",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "trial time step size during steepest descent phase. Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_TIME",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "use Vosko, Wilk, Nusair interpolation. Value stored in incar.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incar_VOSKOWN",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "fine tuning of diagonalization accuracy (eigenvalues within this thrshold are considered occupied). Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_WEIMIN",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "ionic valence. Value stored in incar.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incar_ZVAL",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "algorithm: Normal (Davidson) | Fast | Very_Fast (RMM-DIIS) | Conjugate | All | Damped | Subrot | Eigenval | None | Nothing | Exact | Diag. Value prinded out after evaluating the input.",
-      "dtypeStr": "C",
-      "name": "x_vasp_incarOut_ALGO",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "mixing amount. Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_AMIX",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "maximum distance for pair correlation function. Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_APACO",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "tags for mixing. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_BMIX",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "relative energy change error. Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_DEPER",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "center of cell for dipol. Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_DIPOL",
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "fine tuning of diagonalization accuracy (EDIFF/N-BANDS/4). Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_EBREAK",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "stopping-criterion for ionic upd. Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_EDIFFG",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "stopping-criterion for electronic upd. Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_EDIFF",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "EMAX energy-range for DOSCAR file. Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_EMIN,",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "energy cutoff in eV. Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_ENCUT",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "Maximum cutoff (normally specified only in POTCAR). Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_ENMAX",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "xc-type: 91 Perdew -Wang 91, PE Perdew-Burke-Ernzerhof, RP revised Perdew-Burke-Ernzerhof, AM AM05 (Ref. [49,50], VASP tests see Ref. [51]), PS Perdew-Burke-Ernzerhof revised for solids (PBEsol, see Ref. [52]). Value prinded out after evaluating the input.",
-      "dtypeStr": "C",
-      "name": "x_vasp_incarOut_GGA",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "algorithm: use only 8 (CG) or 48 (RMM DIIS). Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_IALGO",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "ionic relaxation: 0-MD 1-quasi-New 2-CG. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_IBRION",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "charge: 1-file 2-atom 10-const. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_ICHARG",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "initial electr wf. : 0-lowe 1-rand. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_INIWAV",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "calculate stress and what to relax. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_ISIF",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "part. occupancies: -5 Bloechl -4-tet -1-fermi 0-gaus >0 MP. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_ISMEAR",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "spin polarized calculation (2-yes 1-no). Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_ISPIN",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "ISTART startjob: 0-new 1-cont 2-samecut. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_ISTART",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "symmetry: 0-nonsym 1-usesym. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_ISYM",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "prediction of wf.: 0-non 1-charg 2-wave 3-comb. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_IWAVPR",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "outer block. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_KBLOCK",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "overlap communcation with calculations. Value prinded out after evaluating the input.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incarOut_LASYNC",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "create CHGCAR. Value prinded out after evaluating the input.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incarOut_LCHARG",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "Harris-correction to forces. Value prinded out after evaluating the input.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incarOut_LCORR",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "Switches on the L(S)DA+U approach. Value printed out after evaluating the input.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incarOut_LDAU",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "create ELFCAR. Value prinded out after evaluating the input.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incarOut_LELF",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "create PROOUT. Value prinded out after evaluating the input.",
-      "dtypeStr": "C",
-      "name": "x_vasp_incarOut_LORBIT",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "if data distribution in real space is done plane wise. Value prinded out after evaluating the input.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incarOut_LPLANE",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "non-local projectors in real space. Value prinded out after evaluating the input.",
-      "dtypeStr": "C",
-      "name": "x_vasp_incarOut_LREAL",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "switch off scaLAPACK. Value prinded out after evaluating the input.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incarOut_LSCALAPACK",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "switch off LU decomposition. Value prinded out after evaluating the input.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incarOut_LSCALU",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "Determines whether the total local potential (file LOCPOT ) contains the entire local potential (ionic plus Hartree plus exchange correlation) or the electrostatic contributions only (ionic plus Hartree). Note that in VASP.5.2.12, the default is to write the entire local potential, including the exchange correlation potential. Value prinded out after evaluating the input.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incarOut_LVHAR",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "create LOCPOT. Value prinded out after evaluating the input.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incarOut_LVTOT",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "create WAVECAR. Value prinded out after evaluating the input.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incarOut_LWAVE",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "initial magnetic moments. Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_MAGMOM",
-      "shape": [
-        "numer_of_magmom"
-      ],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "Number of bands included in the calculation. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_NBANDS",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "Blocking for some BLAS calls. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_NBLK",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "inner block. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_NBLOCK",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "total number of electrons. Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_NELECT",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "number of non self consistent electronic steps. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_NELMDL",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "min nr. of electronic steps. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_NELMIN",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "max nr. of electronic steps. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_NELM",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "Number of points of the FFT mesh for the charges along the first lattice vector. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_NGXF",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "Number of points of the FFT mesh for the orbitals along the first lattice vector. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_NGX",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "Number of points of the FFT mesh for the charges along the second lattice vector. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_NGYF",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "Number of points of the FFT mesh for the orbitals along the second lattice vector. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_NGY",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "Number of points of the FFT mesh for the charges along the third lattice vector. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_NGZF",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "Number of points of the FFT mesh for the orbitals along the third lattice vector. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_NGZ",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "number of slots in pair correlation function. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_NPACO",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "parallelization over bands. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_NPAR",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "number of bands are optimized at the same time with RMM-DIIS (IALGO=48). Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_NSIM",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "number of steps for ionic upd. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_NSW",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "fix spin moment to specified value. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_NUPDOWN",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "verbosity (how much information is written by vasp). Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_NWRITE",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "Incar parameters. Value prinded out after evaluating the input.",
-      "kindStr": "type_abstract_document_content",
-      "name": "x_vasp_incarOut_param",
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "mass of ions in am. Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_POMASS",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "time-step for ion-motion (fs). Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_POTIM",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "precision: medium, high or low, normal, accurate. Value prinded out after evaluating the input.",
-      "dtypeStr": "C",
-      "name": "x_vasp_incarOut_PREC",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "determines how precise the projectors are represented in real space. Value prinded out after evaluating the input.",
-      "dtypeStr": "b",
-      "name": "x_vasp_incarOut_ROPT",
-      "shape": [
-        "number_of_atom_types"
-      ],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "Wigner-Seitz radius for each atom type. Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_RWIGS",
-      "shape": [
-        "numer_of_atom_types"
-      ],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "broadening in eV -4-tet -1-fermi 0-gaus. Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_SIGMA",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "Nose mass-parameter (am). Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_SMASS",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "precision in symmetry routines. Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_SYMPREC",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "Name for the system (user given denomination). Value prinded out after evaluating the input.",
-      "dtypeStr": "C",
-      "name": "x_vasp_incarOut_SYSTEM",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "temperature at the start of the run. Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_TEBEG",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "temperature at the end of the run. Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_TEEND",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "trial time step size during steepest descent phase. Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_TIME",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "use Vosko, Wilk, Nusair interpolation. Value prinded out after evaluating the input.",
-      "dtypeStr": "i",
-      "name": "x_vasp_incarOut_VOSKOWN",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "fine tuning of diagonalization accuracy (eigenvalues within this thrshold are considered occupied). Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_WEIMIN",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "ionic valence. Value prinded out after evaluating the input.",
-      "dtypeStr": "f",
-      "name": "x_vasp_incarOut_ZVAL",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incarOut_param"
-      ]
-    }, {
-      "description": "k points generation  method",
-      "dtypeStr": "C",
-      "name": "x_vasp_k_points_generation_method",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param",
-        "settings_k_points"
-      ]
-    }, {
-      "description": "k points",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_vasp_k_points",
-      "shape": [
-        "x_vasp_number_of_k_points"
-      ],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }, {
-      "description": "number of magnetic moments, number_of_atoms for ISPIN = 2, 3*number of atoms for non-collinear magnetic systems",
-      "dtypeStr": "i",
-      "kindStr": "type_dimension",
-      "name": "x_vasp_numer_of_magmom",
-      "shape": [],
-      "superNames": [
-        "x_vasp_incar_param"
-      ]
-    }]
-}
diff --git a/gulpparser/nomad_meta_info/wien2k.nomadmetainfo.json b/gulpparser/nomad_meta_info/wien2k.nomadmetainfo.json
deleted file mode 100644
index efb80002f80e0cbf9bb84e88186a5f0b3e397785..0000000000000000000000000000000000000000
--- a/gulpparser/nomad_meta_info/wien2k.nomadmetainfo.json
+++ /dev/null
@@ -1,728 +0,0 @@
-{
-  "type": "nomad_meta_info_1_0",
-  "description": "meta info used by the wien2k parser.  All names are expected to start with x_wien2k_",
-  "dependencies": [ {
-      "relativePath": "common.nomadmetainfo.json"
-    }, {
-      "relativePath": "meta_types.nomadmetainfo.json"
-    }],
-  "metaInfos": [ {
-      "description": "position of atom x in internal units",
-      "dtypeStr": "f",
-      "name": "x_wien2k_atom_pos_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_wien2k_section_equiv_atoms"
-      ],
-      "units": "m"
-    }, {
-      "description": "position of atom y in internal units",
-      "dtypeStr": "f",
-      "name": "x_wien2k_atom_pos_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_wien2k_section_equiv_atoms"
-      ],
-      "units": "m"
-    }, {
-      "description": "position of atom z  in internal units",
-      "dtypeStr": "f",
-      "name": "x_wien2k_atom_pos_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_wien2k_section_equiv_atoms"
-      ],
-      "units": "m"
-    }, {
-      "description": "name of atom, labelling non-equvalent atoms",
-      "dtypeStr": "C",
-      "name": "x_wien2k_atom_name",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_wien2k_section_equiv_atoms"
-      ]
-    },{
-      "description": "number of radial mesh points",
-      "dtypeStr": "i",
-      "name": "x_wien2k_NPT",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_wien2k_section_equiv_atoms"
-      ]
-    },{
-      "description": "atomic sphere radius (muffin-tin radius)",
-      "dtypeStr": "f",
-      "name": "x_wien2k_RMT",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_wien2k_section_equiv_atoms"
-      ]
-    },{
-      "description": "first radial mesh point",
-      "dtypeStr": "f",
-      "name": "x_wien2k_R0",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_wien2k_section_equiv_atoms"
-      ]
-    },{
-      "description": "atomic number Z",
-      "dtypeStr": "f",
-      "name": "x_wien2k_atomic_number_Z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "x_wien2k_section_equiv_atoms"
-      ]
-    }, {
-      "description": "header (labels) of wien2k.",
-      "kindStr": "type_section",
-      "name": "x_wien2k_header",
-      "superNames": [
-        "section_run"
-      ]
-    }, {
-      "description": "scf iteration number",
-      "dtypeStr": "i",
-      "name": "x_wien2k_iteration_number",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "number of inequivalent atoms in the unit cell",
-      "dtypeStr": "i",
-      "name": "x_wien2k_nonequiv_atoms",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "exchange-correlation potential, in in0",
-      "dtypeStr": "C",
-      "name": "x_wien2k_indxc",
-      "shape": [],
-      "superNames": [
-        "x_wien2k_section_XC"
-      ]
-    }, {
-      "description": "exchange-correlation potential, in in0",
-      "kindStr": "type_section",
-      "name": "x_wien2k_section_XC",
-      "superNames": [
-        "section_method"
-      ]
-    },
- {
-      "description": "switch in in0 between TOT, KXC, POT, MULT, COUL, EXCH",
-      "dtypeStr": "C",
-      "name": "x_wien2k_switch",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "FFT-mesh parameters in x direction for the calculation of the XC-potential in the interstitial region, in in0",
-      "dtypeStr": "i",
-      "name": "x_wien2k_ifft_x",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "FFT-mesh parameters in y direction for the calculation of the XC-potential in the interstitial region, in in0",
-      "dtypeStr": "i",
-      "name": "x_wien2k_ifft_y",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "FFT-mesh parameters in z direction for the calculation of the XC-potential in the interstitial region, in in0",
-      "dtypeStr": "i",
-      "name": "x_wien2k_ifft_z",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Multiplicative factor to the IFFT grid, in in0",
-      "dtypeStr": "f",
-      "name": "x_wien2k_ifft_factor",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "optional print switch, in in0",
-      "dtypeStr": "i",
-      "name": "x_wien2k_iprint",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },  {
-      "description": "wave function switch between WFFIL, SUPWF, WPPRI",
-      "dtypeStr": "C",
-      "name": "x_wien2k_wf_switch",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },  {
-      "description": "RmtKmax - determines matrix size (convergence), where Kmax is the plane wave cut-off, Rmt is the smallest of all atomic sphere radii",
-      "dtypeStr": "f",
-      "name": "x_wien2k_rkmax",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "switch, in in2c between (TOT,FOR,QTL,EFG,ALM,CLM,FERMI)",
-      "dtypeStr": "C",
-      "name": "x_wien2k_in2c_switch",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "lower energy cut-off for defining the range of occupied states; in in2c",
-      "dtypeStr": "f",
-      "name": "x_wien2k_in2c_emin",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },  {
-      "description": "number of electrons (per unit cell) in given energy range in in2c",
-      "dtypeStr": "f",
-      "name": "x_wien2k_in2c_ne",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },  {
-      "description": "LAPW2 tries to find the .mean. energies for each l channel, for both the valence and the semicore states. To define .valence. and .semicore. it starts at (EF - .esepermin.) and searches for a .gap. with a width of at least .eseper0. and defines this as separation energy of valence and semicore; in in2c",
-      "dtypeStr": "f",
-      "name": "x_wien2k_in2c_espermin",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },  {
-      "description": "minimum gap width; in in2c",
-      "dtypeStr": "f",
-      "name": "x_wien2k_in2c_esper0",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    },  {
-      "description": "determines how EF is determined; in in2c",
-      "dtypeStr": "C",
-      "name": "x_wien2k_smearing_kind",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "specifies the width of the broadening, if efmod is set to ALL, eval specifies the upper limit of the energy window; in in2c",
-      "dtypeStr": "f",
-      "name": "x_wien2k_smearing_width",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ],
-      "units": "J"
-    }, {
-      "description": "max. G (magnitude of largest vector) in charge density Fourier expansion; in in2c",
-      "dtypeStr": "f",
-      "name": "x_wien2k_in2c_gmax",
-      "shape": [],
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "number of independent atoms in the cell",
-      "dtypeStr": "i",
-      "name": "x_wien2k_nr_of_independent_atoms",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "exchange correlation potential option",
-      "dtypeStr": "i",
-      "name": "x_wien2k_potential_option",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "Release date of wien2k.",
-      "dtypeStr": "C",
-      "name": "x_wien2k_release_date",
-      "shape": [],
-      "superNames": [
-        "x_wien2k_header"
-      ]
-    }, {
-      "description": "section containing a class of equivalent atoms",
-      "kindStr": "type_section",
-      "name": "x_wien2k_section_equiv_atoms",
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "user given name for this system given in the struct file",
-      "dtypeStr": "C",
-      "name": "x_wien2k_system_nameIn",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "user given name for this system",
-      "dtypeStr": "C",
-      "name": "x_wien2k_system_name",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "relativistic or nonrelativistic calculation mode",
-      "dtypeStr": "C",
-      "name": "x_wien2k_calc_mode",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "unit cell parameters - a",
-      "dtypeStr": "f",
-      "name": "x_wien2k_unit_cell_param_a",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "unit cell parameters - b",
-      "dtypeStr": "f",
-      "name": "x_wien2k_unit_cell_param_b",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "unit cell parameters - c",
-      "dtypeStr": "f",
-      "name": "x_wien2k_unit_cell_param_c",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ],
-      "units": "m"
-    }, {
-      "description": "unit cell parameters - alfa",
-      "dtypeStr": "f",
-      "name": "x_wien2k_angle_between_unit_axis_alfa",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "unit cell parameters - beta",
-      "dtypeStr": "f",
-      "name": "x_wien2k_angle_between_unit_axis_beta",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "unit cell parameters - gamma",
-      "dtypeStr": "f",
-      "name": "x_wien2k_angle_between_unit_axis_gamma",
-      "shape": [],
-      "superNames": [
-        "section_system"
-      ]
-    }, {
-      "description": "total number of atoms in the cell",
-      "dtypeStr": "i",
-      "name": "x_wien2k_total_atoms",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "lattice parameter a in this calculation",
-      "dtypeStr": "f",
-      "name": "x_wien2k_lattice_const_a",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "lattice parameter b in this calculation",
-      "dtypeStr": "f",
-      "name": "x_wien2k_lattice_const_b",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "lattice parameter c in this calculation",
-      "dtypeStr": "f",
-      "name": "x_wien2k_lattice_const_c",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "unit cell volume",
-      "dtypeStr": "f",
-      "name": "x_wien2k_unit_cell_volume_bohr3",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "bohr^3"
-    }, {
-      "description": "energy total",
-      "dtypeStr": "f",
-      "name": "x_wien2k_energy_total",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    },  {
-      "description": "Fermi energy",
-      "dtypeStr": "f",
-      "name": "x_wien2k_fermi_ene",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    },  {
-      "description": "number of electrons",
-      "dtypeStr": "f",
-      "name": "x_wien2k_noe",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "number of k-points",
-      "dtypeStr": "f",
-      "name": "x_wien2k_nr_kpts",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },  {
-      "description": "Potential and charge cut-off, Ry**.5",
-      "dtypeStr": "f",
-      "name": "x_wien2k_cutoff",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },  {
-      "description": "energy gap in Ry",
-      "dtypeStr": "f",
-      "name": "x_wien2k_ene_gap",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }, {
-      "description": "energy gap in eV",
-      "dtypeStr": "f",
-      "name": "x_wien2k_ene_gap_eV",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "eV"
-    }, {
-      "description": "matrix size",
-      "dtypeStr": "i",
-      "name": "x_wien2k_matrix_size",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "rkm",
-      "dtypeStr": "f",
-      "name": "x_wien2k_rkm",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "LOs",
-      "dtypeStr": "i",
-      "name": "x_wien2k_LOs",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "total magnetic moment in cell",
-      "dtypeStr": "f",
-      "name": "x_wien2k_mmtot",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "magnetic moment in the interstital region",
-      "dtypeStr": "f",
-      "name": "x_wien2k_mmint",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "magnetic moment inside the sphere",
-      "dtypeStr": "f",
-      "name": "x_wien2k_mmi001",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "charge distance between last 2 iterations",
-      "dtypeStr": "f",
-      "name": "x_wien2k_charge_distance",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "force on atom xx in mRy/bohr (in the local (for each atom) cartesian coordinate system): |F|",
-      "dtypeStr": "f",
-      "name": "x_wien2k_for_abs",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },  {
-      "description": "force on atom xx in mRy/bohr (in the local (for each atom) cartesian coordinate system): Fx",
-      "dtypeStr": "f",
-      "name": "x_wien2k_for_x",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },  {
-      "description": "force on atom xx in mRy/bohr (in the local (for each atom) cartesian coordinate system): Fy",
-      "dtypeStr": "f",
-      "name": "x_wien2k_for_y",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },  {
-      "description": "force on atom xx in mRy/bohr (in the local (for each atom) cartesian coordinate system): Fz",
-      "dtypeStr": "f",
-      "name": "x_wien2k_for_z",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "force on atom xx in mRy/bohr (in the global coordinate system of the unit cell (in the same way as the atomic positions are specified)): Fx",
-      "dtypeStr": "f",
-      "name": "x_wien2k_for_x_gl",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "force on atom xx in mRy/bohr (in the global coordinate system of the unit cell (in the same way as the atomic positions are specified)): Fy",
-      "dtypeStr": "f",
-      "name": "x_wien2k_for_y_gl",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "force on atom xx in mRy/bohr (in the global coordinate system of the unit cell (in the same way as the atomic positions are specified)): Fz",
-      "dtypeStr": "f",
-      "name": "x_wien2k_for_z_gl",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "number of atom, labelling atoms",
-      "dtypeStr": "C",
-      "name": "x_wien2k_atom_nr",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "number of sphere, labelling spheres",
-      "dtypeStr": "C",
-      "name": "x_wien2k_sphere_nr",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },  {
-      "description": "total difference charge density for atom xx between last 2 iterations",
-      "dtypeStr": "f",
-      "name": "x_wien2k_tot_diff_charge",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },  {
-      "description": "total interstitial charge (mixed after MIXER)",
-      "dtypeStr": "f",
-      "name": "x_wien2k_tot_int_charge",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "total charge in sphere xx (mixed after MIXER)",
-      "dtypeStr": "f",
-      "name": "x_wien2k_tot_charge_in_sphere",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "total interstitial charge (new (not mixed) from LAPW2+LCORE",
-      "dtypeStr": "f",
-      "name": "x_wien2k_tot_int_charge_nm",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "total charge in sphere xx (new (not mixed) from LAPW2+LCORE",
-      "dtypeStr": "f",
-      "name": "x_wien2k_tot_charge_in_sphere_nm",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },  {
-      "description": "total valence charge inside unit cell",
-      "dtypeStr": "f",
-      "name": "x_wien2k_tot_val_charge_cell",
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "total valence charge in sphere xx",
-      "dtypeStr": "f",
-      "name": "x_wien2k_tot_val_charge_sphere",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },  {
-      "description": "density for atom xx at the nucleus (first radial mesh point); valence",
-      "dtypeStr": "f",
-      "name": "x_wien2k_density_at_nucleus_valence",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "density for atom xx at the nucleus (first radial mesh point); semi-core",
-      "dtypeStr": "f",
-      "name": "x_wien2k_density_at_nucleus_semicore",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "density for atom xx at the nucleus (first radial mesh point); core",
-      "dtypeStr": "f",
-      "name": "x_wien2k_density_at_nucleus_core",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "density for atom xx at the nucleus (first radial mesh point); total",
-      "dtypeStr": "f",
-      "name": "x_wien2k_density_at_nucleus_tot",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "nuclear and electronic charge; normalization check of electronic charge densities. If a significant amount of electrons is missing, one might have core states, whose charge density is not completely confined within the respective atomic sphere. In such a case the corresponding states should be treated as band states (using LOs).",
-      "dtypeStr": "f",
-      "name": "x_wien2k_nuclear_charge",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    },  {
-      "description": "nuclear and electronic charge; normalization check of electronic charge densities. If a significant amount of electrons is missing, one might have core states, whose charge density is not completely confined within the respective atomic sphere. In such a case the corresponding states should be treated as band states (using LOs).",
-      "dtypeStr": "f",
-      "name": "x_wien2k_electronic_charge",
-      "shape": [],
-      "repeats": true,
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "number of the nec test, labelling nec",
-      "dtypeStr": "i",
-      "name": "x_wien2k_necnr",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ]
-    }, {
-      "description": "Version of WIEN2k.",
-      "dtypeStr": "C",
-      "name": "x_wien2k_version",
-      "shape": [],
-      "superNames": [
-        "x_wien2k_header"
-      ]
-    }]
-}