Commit 197835cf authored by Rosendo Valero Montero's avatar Rosendo Valero Montero
Browse files

Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/nomad-meta-info

parents 4a7e2b11 f6d564f0
This diff is collapsed.
......@@ -27,6 +27,8 @@
"relativePath": "dmol3.nomadmetainfo.json"
}, {
"relativePath": "vasp.nomadmetainfo.json"
}, {
"relativePath": "gpaw.nomadmetainfo.json"
}],
"metaInfos": [ ]
}
......@@ -41,7 +41,7 @@
"name": "x_cp2k_basis_set_filename",
"shape": [],
"superNames": [
"x_cp2k_section_filenames"
"x_cp2k_section_global_settings"
]
}, {
"description": "The number of Cartesian basis functions.",
......@@ -57,7 +57,7 @@
"name": "x_cp2k_coordinate_filename",
"shape": [],
"superNames": [
"x_cp2k_section_filenames"
"x_cp2k_section_global_settings"
]
}, {
"description": "Self-consistent electronic kinetic energy calculated with Quickstep",
......@@ -115,7 +115,7 @@
"name": "x_cp2k_geminal_filename",
"shape": [],
"superNames": [
"x_cp2k_section_filenames"
"x_cp2k_section_global_settings"
]
}, {
"description": "The name of the CP2K input file that produced this calculation.",
......@@ -123,7 +123,7 @@
"name": "x_cp2k_input_filename",
"shape": [],
"superNames": [
"x_cp2k_section_filenames"
"x_cp2k_section_program_information"
]
}, {
"description": "Maximum angular momentum of the local part of the GTH pseudopotential.",
......@@ -139,7 +139,7 @@
"name": "x_cp2k_mm_potential_filename",
"shape": [],
"superNames": [
"x_cp2k_section_filenames"
"x_cp2k_section_global_settings"
]
}, {
"description": "Maximum angular momentum of the non-local part of the GTH pseudopotential.",
......@@ -292,7 +292,7 @@
"name": "x_cp2k_potential_filename",
"shape": [],
"superNames": [
"x_cp2k_section_filenames"
"x_cp2k_section_global_settings"
]
}, {
"description": "The number of primitive Cartesian functions.",
......@@ -311,34 +311,50 @@
"x_cp2k_section_quickstep_calculation"
]
}, {
"description": "The date when this run was started.",
"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_run_start_date",
"name": "x_cp2k_method_name",
"shape": [],
"superNames": [
"x_cp2k_section_startinformation"
"x_cp2k_section_global_settings"
]
}, {
"description": "The time when this run was started.",
"description": "The name of the preferred FFT library.",
"dtypeStr": "C",
"name": "x_cp2k_run_start_time",
"name": "x_cp2k_preferred_fft_library",
"shape": [],
"superNames": [
"x_cp2k_section_startinformation"
"x_cp2k_section_global_settings"
]
}, {
"description": "The DBCSR (Distributed Block Compressed Sparse Row) information.",
"kindStr": "type_section",
"name": "x_cp2k_section_dbcsr",
"description": "The name of the preferred diagonalization library.",
"dtypeStr": "C",
"name": "x_cp2k_preferred_diagonalization_library",
"shape": [],
"superNames": [
"settings_run"
"x_cp2k_section_global_settings"
]
}, {
"description": "Information about the ancillary files that are taken as input or that are output by this calculation.",
"kindStr": "type_section",
"name": "x_cp2k_section_filenames",
"description": "The run type for this calculation.",
"dtypeStr": "C",
"name": "x_cp2k_run_type",
"shape": [],
"superNames": [
"section_run"
"x_cp2k_section_global_settings"
]
}, {
"description": "Information for the energy re-evaluation at the end of an optimization procedure.",
......@@ -366,23 +382,29 @@
"kindStr": "type_section",
"name": "x_cp2k_section_maximum_angular_momentum",
"superNames": [
"section_run"
"x_cp2k_section_quickstep_settings"
]
}, {
"description": "Contains information about the software version used for this run.",
"kindStr": "type_section",
"name": "x_cp2k_section_programinformation",
"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_single_configuration_calculation",
"x_cp2k_section_geometry_optimization_energy_reevaluation",
"x_cp2k_section_md_step"
"section_run"
]
}, {
"description": "Section for a CP2K QuickStep SCF iteration.",
......@@ -398,6 +420,46 @@
"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 that started this calculation.",
"dtypeStr": "C",
"name": "x_cp2k_start_user",
"shape": [],
"superNames": [
"x_cp2k_section_startinformation"
]
}, {
"description": "The process id for 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": "Section for stress tensor information.",
"kindStr": "type_section",
......@@ -410,7 +472,7 @@
"kindStr": "type_section",
"name": "x_cp2k_section_total_numbers",
"superNames": [
"section_run"
"x_cp2k_section_quickstep_settings"
]
}, {
"description": "The number of shell sets in the calculation.",
......@@ -446,7 +508,7 @@
],
"unit": "Pa**3"
}, {
"description": "The eigenvalues of the stress tensor from biggest to lowest.",
"description": "The eigenvalues of the stress tensor.",
"dtypeStr": "f",
"name": "x_cp2k_stress_tensor_eigenvalues",
"shape": [
......@@ -457,7 +519,7 @@
],
"unit": "Pa"
}, {
"description": "The eigenvectors of the stress tensor. The vector correponding to the ith eigenvalue is placed as the ith column of the matrix.",
"description": "The eigenvectors of the stress tensor.",
"dtypeStr": "f",
"name": "x_cp2k_stress_tensor_eigenvectors",
"shape": [
......@@ -494,7 +556,7 @@
"name": "x_cp2k_svn_revision",
"shape": [],
"superNames": [
"x_cp2k_section_programinformation"
"x_cp2k_section_program_information"
]
}, {
"description": "The ensemble type in molecular dynamics.",
......@@ -915,6 +977,210 @@
"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": "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 element symbol for this atomic kind.",
"dtypeStr": "C",
"name": "x_cp2k_kind_element_symbol",
"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",
......
......@@ -46447,7 +46447,7 @@
"x_cp2k_section_CP2K_INPUT"
]
}, {
"description": "The section containing all information that is explicitly stated in the CP2K input file. The sections that control printing (PRINT, EACH) and the hidden input keywords starting with a double underscore are not included.",
"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_CP2K_INPUT",
"superNames": [
......@@ -661,6 +661,13 @@
"superNames": [
"section_system"
]
}, {
"description": "exciting functional section",
"kindStr": "type_section",
"name": "exciting_section_xc",
"superNames": [
"section_method"
]
}, {
"description": "Smearing scheme for KS occupancies",
"dtypeStr": "C",
......@@ -736,7 +743,7 @@
"dtypeStr": "i",
"name": "exciting_xc_functional",
"superNames": [
"section_method"
"exciting_section_xc"
]
}, {
"description": "XC potential",
......
......@@ -6,5 +6,94 @@
}, {
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": [ ]
"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": "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": "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"
]
}]
}
......@@ -1478,7 +1478,7 @@
]
}, {
"description": "Atomic number (number of protons) of this atom kind, use 0 if not an atom.",
"dtypeStr": "C",
"dtypeStr": "i",
"name": "method_atom_kind_atom_number",
"shape": [],