converting some more code specific meta info...

meta_info/meta_dictionary/asap.meta_dictionary.json

+{
+  "metadict_name":"asap",
+  "metadict_description":"metainfo for the asap_parser",
+  "metadict_version":"0.1",
+  "metadict_require":[{
+    "metadict_required_name":"../common.nomadmetainfo.json"
+  },{
+    "metadict_required_name":"../meta_types.nomadmetainfo.json"
+  }],
+  "meta_info_entry":[{
+    "meta_name":"x_asap_langevin_friction",
+    "meta_type":"type-value",
+    "meta_description":"Friction coeffient used in Langevin dynamics",
+    "meta_parent_section":"section_sampling_method",
+    "meta_data_type":"float"
+  },{
+    "meta_name":"x_asap_maxstep",
+    "meta_type":"type-value",
+    "meta_description":"Maxstep in Angstrom for geometry optimization",
+    "meta_parent_section":"section_sampling_method",
+    "meta_data_type":"float"
+  },{
+    "meta_name":"x_asap_temperature",
+    "meta_type":"type-value",
+    "meta_description":"Temperature used in molecular-dynamics",
+    "meta_parent_section":"section_sampling_method",
+    "meta_data_type":"float"
+  },{
+    "meta_name":"x_asap_timestep",
+    "meta_type":"type-value",
+    "meta_description":"Timestep in molecular dynamics",
+    "meta_parent_section":"section_sampling_method",
+    "meta_data_type":"float"
+  }]
+}

meta_info/meta_dictionary/atk.meta_dictionary.json

+{
+  "metadict_name":"atk",
+  "metadict_description":"metainfo for the atk_parser",
+  "metadict_version":"0.1",
+  "metadict_require":[{
+    "metadict_required_name":"../common.nomadmetainfo.json"
+  },{
+    "metadict_required_name":"../meta_types.nomadmetainfo.json"
+  }],
+  "meta_info_entry":[{
+    "meta_name":"x_atk_density_convergence_criterion",
+    "meta_type":"type-value",
+    "meta_description":[
+      "Density convergence criteria to break the SCF ",
+      "cycle"],
+    "meta_parent_section":"section_method",
+    "meta_data_type":"float"
+  },{
+    "meta_name":"x_atk_mix_old",
+    "meta_type":"type-value",
+    "meta_description":"Number of old densities in the density mixer",
+    "meta_parent_section":"section_method",
+    "meta_data_type":"int"
+  },{
+    "meta_name":"x_atk_mix_weight",
+    "meta_type":"type-value",
+    "meta_description":"Mixing weight in density mixer",
+    "meta_parent_section":"section_method",
+    "meta_data_type":"float"
+  },{
+    "meta_name":"x_atk_monkhorstpack_sampling",
+    "meta_type":"type-value",
+    "meta_description":"Monkhorstpack grid sampling",
+    "meta_parent_section":"section_method",
+    "meta_data_type":"int",
+    "meta_dimension":[{
+      "meta_dimension_fixed":3
+    }]
+  }]
+}

meta_info/meta_dictionary/big_dft.meta_dictionary.json

+{
+  "metadict_name":"big_dft",
+  "metadict_description":[
+    "Meta info used by the BigDFT parser, all names are expected to start with ",
+    "x_bigdft_"],
+  "metadict_version":"0.1",
+  "metadict_require":[{
+    "metadict_required_name":"../meta_types.nomadmetainfo.json"
+  },{
+    "metadict_required_name":"../common.nomadmetainfo.json"
+  }],
+  "meta_info_entry":[]
+}

meta_info/nomad_meta_info/abinit.nomadmetainfo.json

@@ -6,7 +6,7 @@
     }, {
       "relativePath": "meta_types.nomadmetainfo.json"
     }, {
-      "relativePath": "abinit.autogenerated.nomadmetainfo.json"
+      "relativePath": "abinit_autogenerated.nomadmetainfo.json"
     }],
   "metaInfos": [ {
       "description": "Parallel or sequential compilation",

meta_info/nomad_meta_info/amber.nomadmetainfo.json

@@ -521,7 +521,6 @@
       "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"
       ]

meta_info/nomad_meta_info/atomic_data.nomadmetainfo.json

@@ -313,7 +313,7 @@
     {
       "description": "Reference for associated atomic property calculations.",
       "dtypeStr": "C",
-      "name": "atomic_reference_DOI",
+      "name": "atomic_reference_doi",
       "shape": [],
       "superNames": [
         "section_atomic_property_method"

meta_info/nomad_meta_info/charmm.nomadmetainfo.json

@@ -182,8 +182,7 @@
       "dtypeStr": "r",
       "name": "x_charmm_atom_to_atom_type_ref",
       "referencedSections": [
-        "section_atom_type",
-        "x_charmm_section_atom_to_atom_type_ref"
+        "section_atom_type"
       ],
       "shape": ["number_of_atoms_per_type"],
       "superNames": [
@@ -634,7 +633,6 @@
     "description": "Parameters of mdin belonging to x_charmm_section_control_parameters.",
     "kindStr": "type_abstract_document_content",
     "name": "x_charmm_mdin_input_output_files",
-    "repeats": true,
     "superNames": [
       "x_charmm_section_input_output_files"
     ]
@@ -1895,7 +1893,6 @@
     "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"
     ]
@@ -2652,7 +2649,6 @@
       "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"
       ]

meta_info/nomad_meta_info/cp2k.nomadmetainfo.json

@@ -2,7 +2,7 @@
   "type": "nomad_meta_info_1_0",
   "description": "Metainfo for the values parsed from a CP2K input file.",
   "dependencies": [ {
-      "relativePath": "cp2k.general.nomadmetainfo.json"
+      "relativePath": "cp2k_general.nomadmetainfo.json"
     }],
   "metaInfos": [ {
       "description": "CP2K Basis Set Standard Format",

meta_info/nomad_meta_info/cp2k.general.nomadmetainfo.json → meta_info/nomad_meta_info/cp2k_general.nomadmetainfo.json

@@ -80,7 +80,7 @@
       ],
       "units": "J"
     }, {
-      "description": "Total electronic energy calculated with XC_method during the self-consistent field (SCF) iterations.",
+      "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,
@@ -102,7 +102,7 @@
     }, {
       "description": "Exchange-correlation (XC) energy during the self-consistent field (SCF) iteration.",
       "dtypeStr": "f",
-      "name": "x_cp2k_energy_XC_scf_iteration",
+      "name": "x_cp2k_energy_xc_scf_iteration",
       "repeats": false,
       "shape": [],
       "superNames": [
@@ -1147,7 +1147,7 @@
       "kindStr": "type_section",
       "name": "x_cp2k_section_vdw_settings",
       "superNames": [
-        "settings_van_der_Waals",
+        "settings_van_der_waals",
         "section_method"
       ]
     }, {

renames/renames.txt

@@ -49,3 +49,132 @@ energy_X_mGGA -> energy_x_mgga
 mapping_section_method_basis_set_atom_centered -> xxx_replaced_by_method_basis_set_to_atom_centered_ref_and_method_basis_set_to_atom_kind_ref
 dft_plus_u_orbital_U -> dft_plus_u_orbital_u
 dft_plus_u_orbital_J -> dft_plus_u_orbital_j
+atomic_reference_DOI -> atomic_reference_doi
+x_castep_SCF_frame_energy -> x_castep_scf_frame_energy
+x_castep_section_DFT_SEDC -> x_castep_section_dft_sedc
+x_castep_Parameter_LAMBDA -> x_castep_parameter_lambda
+x_castep_frame_energy_total_T0 -> x_castep_frame_energy_total_t0
+x_castep_section_van_der_Waals_parameters -> x_castep_section_van_der_waals_parameters
+x_castep_disp_corrected_energy_total_T0 -> x_castep_disp_corrected_energy_total_t0
+x_castep_PBC_image_inter_corr -> x_castep_pbc_image_inter_corr
+x_castep_Parameter_d -> x_castep_parameter_d
+x_castep_scf_ts_T0 -> x_castep_scf_ts_t0
+x_castep_section_SCF_iteration_frame -> x_castep_section_scf_iteration_frame
+x_castep_Parameter_sR -> x_castep_parameter_sr
+x_castep_Parameter_n -> x_castep_parameter_n
+x_castep_SCF_frame_energy_gain -> x_castep_scf_frame_energy_gain
+x_castep_Parameter_s6 -> x_castep_parameter_s6
+x_castep_DFPT_solver_method -> x_castep_dfpt_solver_method
+x_cp2k_energy_XC_scf_iteration -> x_cp2k_energy_xc_scf_iteration
+x_fhi_aims_controlInOut_species_cut_pot -> x_fhi_aims_controlinout_species_cut_pot
+x_fhi_aims_controlInOut_species_cut_pot_scale -> x_fhi_aims_controlinout_species_cut_pot_scale
+x_fhi_aims_controlIn_l_hartree -> x_fhi_aims_controlin_l_hartree
+x_fhi_aims_section_controlInOut_basis_func -> x_fhi_aims_section_controlinout_basis_func
+x_fhi_aims_controlIn_k1 -> x_fhi_aims_controlin_k1
+x_fhi_aims_controlIn_radial_base1 -> x_fhi_aims_controlin_radial_base1
+x_fhi_aims_controlInOut_band_segment_start2 -> x_fhi_aims_controlinout_band_segment_start2
+x_fhi_aims_controlIn_k3 -> x_fhi_aims_controlin_k3
+x_fhi_aims_controlInOut_pure_gaussian -> x_fhi_aims_controlinout_pure_gaussian
+x_fhi_aims_eigenvalue_kpoint3_ZORA -> x_fhi_aims_eigenvalue_kpoint3_zora
+x_fhi_aims_controlInOut_MD_time_step -> x_fhi_aims_controlinout_md_time_step
+x_fhi_aims_controlInOut_band_segment_end1 -> x_fhi_aims_controlinout_band_segment_end1
+x_fhi_aims_controlIn_cut_pot2 -> x_fhi_aims_controlin_cut_pot2
+x_fhi_aims_controlIn_spin -> x_fhi_aims_controlin_spin
+x_fhi_aims_controlInOut_basis_func_gauss_alpha -> x_fhi_aims_controlinout_basis_func_gauss_alpha
+x_fhi_aims_controlInOut_xc -> x_fhi_aims_controlinout_xc
+x_fhi_aims_controlInOut_override_relativity -> x_fhi_aims_controlinout_override_relativity
+x_fhi_aims_controlInOut_basis_func_gauss_N -> x_fhi_aims_controlinout_basis_func_gauss_n
+x_fhi_aims_section_controlInOut_atom_species -> x_fhi_aims_section_controlinout_atom_species
+x_fhi_aims_controlInOut_relativistic_threshold -> x_fhi_aims_controlinout_relativistic_threshold
+x_fhi_aims_controlInOut_relativistic -> x_fhi_aims_controlinout_relativistic
+x_fhi_aims_controlIn_sc_accuracy_forces -> x_fhi_aims_controlin_sc_accuracy_forces
+x_fhi_aims_controlInOut_species_charge -> x_fhi_aims_controlinout_species_charge
+x_fhi_aims_controlIn_division2 -> x_fhi_aims_controlin_division2
+x_fhi_aims_section_eigenvalues_spin_ZORA -> x_fhi_aims_section_eigenvalues_spin_zora
+x_fhi_aims_controlIn_MD_time_step -> x_fhi_aims_controlin_md_time_step
+x_fhi_aims_controlInOut_hse_omega -> x_fhi_aims_controlinout_hse_omega
+x_fhi_aims_controlIn_radial_multiplier -> x_fhi_aims_controlin_radial_multiplier
+x_fhi_aims_controlIn_basis_func_l -> x_fhi_aims_controlin_basis_func_l
+x_fhi_aims_controlIn_species_name -> x_fhi_aims_controlin_species_name
+x_fhi_aims_section_controlIn_basis_set -> x_fhi_aims_section_controlin_basis_set
+x_fhi_aims_controlIn_verbatim_writeout -> x_fhi_aims_controlin_verbatim_writeout
+x_fhi_aims_controlIn_hse_omega -> x_fhi_aims_controlin_hse_omega
+x_fhi_aims_controlIn_angular_grids_method -> x_fhi_aims_controlin_angular_grids_method
+x_fhi_aims_controlInOut_k1 -> x_fhi_aims_controlinout_k1
+x_fhi_aims_controlInOut_basis_func_radius -> x_fhi_aims_controlinout_basis_func_radius
+x_fhi_aims_controlIn_run -> x_fhi_aims_controlin_run
+x_fhi_aims_controlIn_mass -> x_fhi_aims_controlin_mass
+x_fhi_aims_controlIn_override_relativity -> x_fhi_aims_controlin_override_relativity
+x_fhi_aims_controlIn_sc_accuracy_rho -> x_fhi_aims_controlin_sc_accuracy_rho
+x_fhi_aims_section_controlIn_basis_func -> x_fhi_aims_section_controlin_basis_func
+x_fhi_aims_controlIn_cut_pot3 -> x_fhi_aims_controlin_cut_pot3
+x_fhi_aims_section_vdW_TS -> x_fhi_aims_section_vdw_ts
+x_fhi_aims_controlInOut_band_segment_start3 -> x_fhi_aims_controlinout_band_segment_start3
+x_fhi_aims_eigenvalue_kpoint2_ZORA -> x_fhi_aims_eigenvalue_kpoint2_zora
+x_fhi_aims_controlIn_hybrid_xc_coeff -> x_fhi_aims_controlin_hybrid_xc_coeff
+x_fhi_aims_controlInOut_basis_func_n -> x_fhi_aims_controlinout_basis_func_n
+x_fhi_aims_controlInOut_run -> x_fhi_aims_controlinout_run
+x_fhi_aims_section_eigenvalues_group_ZORA -> x_fhi_aims_section_eigenvalues_group_zora
+x_fhi_aims_eigenvalue_occupation_ZORA -> x_fhi_aims_eigenvalue_occupation_zora
+x_fhi_aims_controlInOut_basis_func_type -> x_fhi_aims_controlinout_basis_func_type
+x_fhi_aims_controlInOut_method -> x_fhi_aims_controlinout_method
+x_fhi_aims_controlIn_relativistic_threshold -> x_fhi_aims_controlin_relativistic_threshold
+x_fhi_aims_section_eigenvalues_ZORA -> x_fhi_aims_section_eigenvalues_zora
+x_fhi_aims_eigenvalue_correlation_perturbativeGW -> x_fhi_aims_eigenvalue_correlation_perturbativegw
+x_fhi_aims_controlInOut_k2 -> x_fhi_aims_controlinout_k2
+x_fhi_aims_eigenvalue_quasiParticle_energy -> x_fhi_aims_eigenvalue_quasiparticle_energy
+x_fhi_aims_controlInOut_band_segment_end2 -> x_fhi_aims_controlinout_band_segment_end2
+x_fhi_aims_controlIn_method -> x_fhi_aims_controlin_method
+x_fhi_aims_controlInOut_hybrid_xc_coeff -> x_fhi_aims_controlinout_hybrid_xc_coeff
+x_fhi_aims_eigenvalue_ks_ExchangeCorrelation -> x_fhi_aims_eigenvalue_ks_exchangecorrelation
+x_fhi_aims_controlInOut_species_mass -> x_fhi_aims_controlinout_species_mass
+x_fhi_aims_eigenvalue_ks_GroundState -> x_fhi_aims_eigenvalue_ks_groundstate
+x_fhi_aims_controlInOut_basis_func_primitive_gauss_alpha -> x_fhi_aims_controlinout_basis_func_primitive_gauss_alpha
+x_fhi_aims_controlIn_cut_pot1 -> x_fhi_aims_controlin_cut_pot1
+x_fhi_aims_controlInOut_basis_func_l -> x_fhi_aims_controlinout_basis_func_l
+x_fhi_aims_controlIn_nucleus -> x_fhi_aims_controlin_nucleus
+x_fhi_aims_controlIn_basis_dep_cutoff -> x_fhi_aims_controlin_basis_dep_cutoff
+x_fhi_aims_section_MD_detect -> x_fhi_aims_section_md_detect
+x_fhi_aims_section_eigenvalues_list_perturbativeGW -> x_fhi_aims_section_eigenvalues_list_perturbativegw
+x_fhi_aims_controlInOut_basis_func_gauss_l -> x_fhi_aims_controlinout_basis_func_gauss_l
+x_fhi_aims_controlIn_outer_grid -> x_fhi_aims_controlin_outer_grid
+x_fhi_aims_controlIn_k_grid -> x_fhi_aims_controlin_k_grid
+x_fhi_aims_controlIn_occupation_type -> x_fhi_aims_controlin_occupation_type
+x_fhi_aims_controlInOut_k3 -> x_fhi_aims_controlinout_k3
+x_fhi_aims_section_eigenvalues_list_ZORA -> x_fhi_aims_section_eigenvalues_list_zora
+x_fhi_aims_controlInOut_basis_func_gauss_weight -> x_fhi_aims_controlinout_basis_func_gauss_weight
+x_fhi_aims_section_eigenvalues_spin_perturbativeGW -> x_fhi_aims_section_eigenvalues_spin_perturbativegw
+x_fhi_aims_controlIn_charge -> x_fhi_aims_controlin_charge
+x_fhi_aims_energy_X_LDA -> x_fhi_aims_energy_x_lda
+x_fhi_aims_controlIn_basis_func_type -> x_fhi_aims_controlin_basis_func_type
+x_fhi_aims_controlIn_sc_accuracy_stress -> x_fhi_aims_controlin_sc_accuracy_stress
+x_fhi_aims_controlIn_occupation_order -> x_fhi_aims_controlin_occupation_order
+x_fhi_aims_section_eigenvalues_group_perturbativeGW -> x_fhi_aims_section_eigenvalues_group_perturbativegw
+x_fhi_aims_eigenvalue_kpoint1_ZORA -> x_fhi_aims_eigenvalue_kpoint1_zora
+x_fhi_aims_controlInOut_k_grid -> x_fhi_aims_controlinout_k_grid
+x_fhi_aims_controlInOut_number_of_spin_channels -> x_fhi_aims_controlinout_number_of_spin_channels
+x_fhi_aims_controlInOut_species_cut_pot_width -> x_fhi_aims_controlinout_species_cut_pot_width
+x_fhi_aims_controlIn_basis_func_n -> x_fhi_aims_controlin_basis_func_n
+x_fhi_aims_energy_C_LDA -> x_fhi_aims_energy_c_lda
+x_fhi_aims_controlIn_basis_func_radius -> x_fhi_aims_controlin_basis_func_radius
+x_fhi_aims_controlIn_k2 -> x_fhi_aims_controlin_k2
+x_fhi_aims_controlIn_sc_accuracy_eev -> x_fhi_aims_controlin_sc_accuracy_eev
+x_fhi_aims_eigenvalue_ExactExchange_perturbativeGW -> x_fhi_aims_eigenvalue_exactexchange_perturbativegw
+x_fhi_aims_controlInOut_basis_func_occ -> x_fhi_aims_controlinout_basis_func_occ
+x_fhi_aims_controlIn_sc_accuracy_etot -> x_fhi_aims_controlin_sc_accuracy_etot
+x_fhi_aims_eigenvalue_occupation_perturbativeGW -> x_fhi_aims_eigenvalue_occupation_perturbativegw
+x_fhi_aims_controlInOut_band_segment_start1 -> x_fhi_aims_controlinout_band_segment_start1
+x_fhi_aims_controlIn_occupation_width -> x_fhi_aims_controlin_occupation_width
+x_fhi_aims_eigenvalue_eigenvalue_ZORA -> x_fhi_aims_eigenvalue_eigenvalue_zora
+x_fhi_aims_controlInOut_band_segment_end3 -> x_fhi_aims_controlinout_band_segment_end3
+x_fhi_aims_controlIn_sc_iter_limit -> x_fhi_aims_controlin_sc_iter_limit
+x_fhi_aims_controlInOut_species_name -> x_fhi_aims_controlinout_species_name
+x_fhi_aims_vdW_energy_corr_TS -> x_fhi_aims_vdw_energy_corr_ts
+x_fhi_aims_controlInOut_basis_func_eff_charge -> x_fhi_aims_controlinout_basis_func_eff_charge
+x_fhi_aims_controlIn_xc -> x_fhi_aims_controlin_xc
+x_fhi_aims_controlIn_hse_unit -> x_fhi_aims_controlin_hse_unit
+x_fhi_aims_controlIn_radial_base2 -> x_fhi_aims_controlin_radial_base2
+x_fhi_aims_atom_type_vdW -> x_fhi_aims_atom_type_vdw
+x_fhi_aims_controlIn_relativistic -> x_fhi_aims_controlin_relativistic
+x_fhi_aims_controlIn_division1 -> x_fhi_aims_controlin_division1
+x_fhi_aims_controlInOut_hse_unit -> x_fhi_aims_controlinout_hse_unit