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nomad-meta-info
nomad-meta-info
Commit 0d041f48 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
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complete conversion with renames

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Showing with 132064 additions and 17756 deletions
meta_info/meta_dictionary/abinit.meta_dictionary.json
View file @ 0d041f48
......@@ -5,11 +5,9 @@
"x_abinit_"],
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"../abinit_autogenerated.nomadmetainfo.json"
"metadict_required_name":"abinit_autogenerated"
},{
"metadict_required_name":"../meta_types.nomadmetainfo.json"
},{
"metadict_required_name":"../common.nomadmetainfo.json"
"metadict_required_name":"common"
}],
"meta_info_entry":[{
"meta_name":"x_abinit_atom_force",
......
meta_info/meta_dictionary/abinit_autogenerated.meta_dictionary.json
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......@@ -5,7 +5,7 @@
"parser"],
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"../common.nomadmetainfo.json"
"metadict_required_name":"common"
}],
"meta_info_entry":[{
"meta_name":"x_abinit_section_dataset",
......
meta_info/meta_dictionary/all.meta_dictionary.json 0 → 100644
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{
"metadict_name":"all",
"metadict_description":[
"file collecting all the meta info files (i.e. with all code specific ",
"parts)"],
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"repository"
},{
"metadict_required_name":"stats"
},{
"metadict_required_name":"atomic_data"
},{
"metadict_required_name":"phonopy"
},{
"metadict_required_name":"mopac"
},{
"metadict_required_name":"fplo"
},{
"metadict_required_name":"orca"
},{
"metadict_required_name":"gamess"
},{
"metadict_required_name":"atk"
},{
"metadict_required_name":"asap"
},{
"metadict_required_name":"dftb_plus"
},{
"metadict_required_name":"abinit"
},{
"metadict_required_name":"elk"
},{
"metadict_required_name":"wien2k"
},{
"metadict_required_name":"quantum_espresso"
},{
"metadict_required_name":"gulp"
},{
"metadict_required_name":"smeagol"
},{
"metadict_required_name":"siesta"
},{
"metadict_required_name":"octopus"
},{
"metadict_required_name":"gpaw"
},{
"metadict_required_name":"vasp"
},{
"metadict_required_name":"dmol3"
},{
"metadict_required_name":"qbox"
},{
"metadict_required_name":"lib_atoms"
},{
"metadict_required_name":"dl_poly"
},{
"metadict_required_name":"nwchem"
},{
"metadict_required_name":"cpmd"
},{
"metadict_required_name":"cp2k"
},{
"metadict_required_name":"castep"
},{
"metadict_required_name":"tinker"
},{
"metadict_required_name":"charmm"
},{
"metadict_required_name":"namd"
},{
"metadict_required_name":"gromos"
},{
"metadict_required_name":"gromacs"
},{
"metadict_required_name":"amber"
},{
"metadict_required_name":"lammps"
},{
"metadict_required_name":"elastic"
},{
"metadict_required_name":"exciting"
},{
"metadict_required_name":"crystal"
},{
"metadict_required_name":"gaussian"
},{
"metadict_required_name":"turbomole"
},{
"metadict_required_name":"onetep"
},{
"metadict_required_name":"fhi_aims"
},{
"metadict_required_name":"common"
}],
"meta_info_entry":[]
}
meta_info/meta_dictionary/amber.meta_dictionary.json
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......@@ -5,9 +5,7 @@
"x_amber_"],
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"../meta_types.nomadmetainfo.json"
},{
"metadict_required_name":"../common.nomadmetainfo.json"
"metadict_required_name":"common"
}],
"meta_info_entry":[{
"meta_name":"x_amber_atom_positions_image_index",
......
meta_info/meta_dictionary/archive.meta_dictionary.json 0 → 100644
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{
"metadict_name":"archive",
"metadict_description":"Meta Info that is used in the Nomad Archive",
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"all"
}],
"meta_info_entry":[{
"meta_name":"number_of_single_configurations",
"meta_type":"type-value",
"meta_description":[
"number of single_configuration_calculations performed in the ",
"calculation"],
"meta_parent_section":"section_query_auxiliary_data",
"meta_data_type":"int32"
},{
"meta_name":"section_query_auxiliary_data",
"meta_type":"type-section",
"meta_description":[
"Additional information that is used to support ElasticSearch ",
"queries"],
"meta_repeats":true,
"meta_context_identifier":[]
}]
}
meta_info/meta_dictionary/asap.meta_dictionary.json
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......@@ -3,9 +3,7 @@
"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"
"metadict_required_name":"common"
}],
"meta_info_entry":[{
"meta_name":"x_asap_langevin_friction",
......
meta_info/meta_dictionary/atk.meta_dictionary.json
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......@@ -3,9 +3,7 @@
"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"
"metadict_required_name":"common"
}],
"meta_info_entry":[{
"meta_name":"x_atk_density_convergence_criterion",
......
meta_info/meta_dictionary/atomic_data.meta_dictionary.json
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......@@ -4,9 +4,7 @@
"Metadata information for atomic data collections and ",
"properties."],
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"../meta_types.nomadmetainfo.json"
}],
"metadict_require":[],
"meta_info_entry":[{
"meta_name":"atomic_basis_set",
"meta_type":"type-value",
......
meta_info/meta_dictionary/big_dft.meta_dictionary.json
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......@@ -5,9 +5,7 @@
"x_bigdft_"],
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"../meta_types.nomadmetainfo.json"
},{
"metadict_required_name":"../common.nomadmetainfo.json"
"metadict_required_name":"common"
}],
"meta_info_entry":[]
}
meta_info/meta_dictionary/castep.meta_dictionary.json
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......@@ -5,9 +5,7 @@
"castep_"],
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"../meta_types.nomadmetainfo.json"
},{
"metadict_required_name":"../common.nomadmetainfo.json"
"metadict_required_name":"common"
}],
"meta_info_entry":[{
"meta_name":"energy_total_scf_iteration_list",
......
meta_info/meta_dictionary/charmm.meta_dictionary.json
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......@@ -5,9 +5,7 @@
"x_charmm_"],
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"../meta_types.nomadmetainfo.json"
},{
"metadict_required_name":"../common.nomadmetainfo.json"
"metadict_required_name":"common"
}],
"meta_info_entry":[{
"meta_name":"number_of_atoms_per_type",
......
meta_info/meta_dictionary/common.meta_dictionary.json
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......@@ -3,7 +3,7 @@
"metadict_description":"Common meta info, not specific to any code",
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"../public.nomadmetainfo.json"
"metadict_required_name":"public"
}],
"meta_info_entry":[{
"meta_name":"atom_charge",
......
meta_info/meta_dictionary/cp2k.meta_dictionary.json 0 → 100644
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meta_info/meta_dictionary/cp2k_general.meta_dictionary.json
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......@@ -5,9 +5,7 @@
"x_cp2k_"],
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"../meta_types.nomadmetainfo.json"
},{
"metadict_required_name":"../common.nomadmetainfo.json"
"metadict_required_name":"common"
}],
"meta_info_entry":[{
"meta_name":"x_cp2k_atom_forces",
......
meta_info/meta_dictionary/cpmd.meta_dictionary.json 0 → 100644
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meta_info/meta_dictionary/cpmd_general.meta_dictionary.json 0 → 100644
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meta_info/meta_dictionary/crystal.meta_dictionary.json 0 → 100644
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meta_info/meta_dictionary/dftb_plus.meta_dictionary.json 0 → 100644
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{
"metadict_name":"dftb_plus",
"metadict_description":[
"metainfo for the dftb plus parser. All names are expected to start with ",
"dftbp"],
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"common"
}],
"meta_info_entry":[{
"meta_name":"atom",
"meta_type":"type-value",
"meta_description":"-",
"meta_parent_section":"section_molecule_type",
"meta_abstract_types":[
"settings_atom_in_molecule"],
"meta_data_type":"int",
"meta_repeats":true
},{
"meta_name":"energy_free",
"meta_type":"type-value",
"meta_description":"-",
"meta_parent_section":"section_single_configuration_calculation",
"meta_abstract_types":[
"energy_total_potential"],
"meta_data_type":"float"
},{
"meta_name":"energy_total",
"meta_type":"type-value",
"meta_description":"-",
"meta_parent_section":"section_single_configuration_calculation",
"meta_abstract_types":[
"energy_total_potential"],
"meta_data_type":"float"
},{
"meta_name":"x_dftbp_atom_forces_x",
"meta_type":"type-value",
"meta_description":"-",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float",
"meta_repeats":true
},{
"meta_name":"x_dftbp_atom_forces_y",
"meta_type":"type-value",
"meta_description":"-",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float",
"meta_repeats":true
},{
"meta_name":"x_dftbp_atom_forces_z",
"meta_type":"type-value",
"meta_description":"-",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float",
"meta_repeats":true
},{
"meta_name":"x_dftbp_atom_positions_x",
"meta_type":"type-value",
"meta_description":"-",
"meta_parent_section":"section_system",
"meta_data_type":"float",
"meta_repeats":true
},{
"meta_name":"x_dftbp_atom_positions_y",
"meta_type":"type-value",
"meta_description":"-",
"meta_parent_section":"section_system",
"meta_data_type":"float",
"meta_repeats":true
},{
"meta_name":"x_dftbp_atom_positions_z",
"meta_type":"type-value",
"meta_description":"-",
"meta_parent_section":"section_system",
"meta_data_type":"float",
"meta_repeats":true
},{
"meta_name":"x_dftbp_charge",
"meta_type":"type-value",
"meta_description":"-",
"meta_parent_section":"section_molecule_type",
"meta_data_type":"float",
"meta_repeats":true
},{
"meta_name":"x_dftbp_eigenvalues_occupation",
"meta_type":"type-value",
"meta_description":"-",
"meta_parent_section":"section_eigenvalues",
"meta_data_type":"float",
"meta_repeats":true
},{
"meta_name":"x_dftbp_eigenvalues_values",
"meta_type":"type-value",
"meta_description":"-",
"meta_parent_section":"section_eigenvalues",
"meta_data_type":"float",
"meta_repeats":true
},{
"meta_name":"x_dftbp_force_max",
"meta_type":"type-value",
"meta_description":"-",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float"
},{
"meta_name":"x_dftbp_force_max_mov",
"meta_type":"type-value",
"meta_description":"-",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float"
}]
}
meta_info/meta_dictionary/dl_poly.meta_dictionary.json 0 → 100644
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{
"metadict_name":"dl_poly",
"metadict_description":[
"meta info used by the EP parser, all names are expected to start with ",
"x_dl_poly_"],
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"common"
}],
"meta_info_entry":[{
"meta_name":"x_dl_poly_barostat_target_pressure",
"meta_type":"type-value",
"meta_description":"MD barostat target pressure.",
"meta_parent_section":"section_sampling_method",
"meta_abstract_types":[
"settings_barostat"],
"meta_data_type":"float",
"meta_units":"Pa"
},{
"meta_name":"x_dl_poly_barostat_tau",
"meta_type":"type-value",
"meta_description":"MD barostat relaxation time.",
"meta_parent_section":"section_sampling_method",
"meta_abstract_types":[
"settings_barostat"],
"meta_data_type":"float",
"meta_units":"s"
},{
"meta_name":"x_dl_poly_integrator_dt",
"meta_type":"type-value",
"meta_description":"MD integration time step.",
"meta_parent_section":"section_sampling_method",
"meta_abstract_types":[
"settings_integrator"],
"meta_data_type":"float",
"meta_units":"s"
},{
"meta_name":"x_dl_poly_integrator_type",
"meta_type":"type-value",
"meta_description":[
"MD integrator type, valid values are defined in the integrator_type wiki ",
"page."],
"meta_parent_section":"section_sampling_method",
"meta_abstract_types":[
"settings_integrator"],
"meta_data_type":"string"
},{
"meta_name":"x_dl_poly_md_molecular_types",
"meta_type":"type-value",
"meta_description":"Number of molecular types in topology",
"meta_parent_section":"x_dl_poly_section_md_topology",
"meta_data_type":"int"
},{
"meta_name":"x_dl_poly_md_molecule_type_id",
"meta_type":"type-value",
"meta_description":"Molecule type id",
"meta_parent_section":"x_dl_poly_section_md_molecule_type",
"meta_data_type":"int"
},{
"meta_name":"x_dl_poly_md_molecule_type_name",
"meta_type":"type-value",
"meta_description":"Molecule type name",
"meta_parent_section":"x_dl_poly_section_md_molecule_type",
"meta_data_type":"string"
},{
"meta_name":"x_dl_poly_number_of_steps_requested",
"meta_type":"type-value",
"meta_description":"Number of requested MD integration time steps.",
"meta_parent_section":"section_sampling_method",
"meta_abstract_types":[
"settings_integrator"],
"meta_data_type":"float"
},{
"meta_name":"x_dl_poly_program_version_date",
"meta_type":"type-value",
"meta_description":"Program version date",
"meta_parent_section":"section_run",
"meta_data_type":"string"
},{
"meta_name":"x_dl_poly_section_md_molecule_type",
"meta_type":"type-section",
"meta_description":"Section to store molecule type information",
"meta_parent_section":"x_dl_poly_section_md_topology",
"meta_repeats":true,
"meta_context_identifier":[]
},{
"meta_name":"x_dl_poly_section_md_topology",
"meta_type":"type-section",
"meta_description":"Section modelling the MD topology",
"meta_parent_section":"section_system",
"meta_repeats":true,
"meta_context_identifier":[]
},{
"meta_name":"x_dl_poly_step_number",
"meta_type":"type-value",
"meta_description":"MD total step number",
"meta_parent_section":"section_method",
"meta_data_type":"int"
},{
"meta_name":"x_dl_poly_step_number_equilibration",
"meta_type":"type-value",
"meta_description":"MD equilibration step number",
"meta_parent_section":"section_method",
"meta_data_type":"int"
},{
"meta_name":"x_dl_poly_system_description",
"meta_type":"type-value",
"meta_description":"Simulation run title",
"meta_parent_section":"section_run",
"meta_data_type":"string"
},{
"meta_name":"x_dl_poly_thermostat_target_temperature",
"meta_type":"type-value",
"meta_description":"MD thermostat target temperature.",
"meta_parent_section":"section_sampling_method",
"meta_abstract_types":[
"settings_thermostat"],
"meta_data_type":"float",
"meta_units":"K"
},{
"meta_name":"x_dl_poly_thermostat_tau",
"meta_type":"type-value",
"meta_description":"MD thermostat relaxation time.",
"meta_parent_section":"section_sampling_method",
"meta_abstract_types":[
"settings_thermostat"],
"meta_data_type":"float",
"meta_units":"s"
},{
"meta_name":"x_dl_poly_thermostat_temperature",
"meta_type":"type-value",
"meta_description":"Thermostat coupling temperature",
"meta_parent_section":"section_method",
"meta_data_type":"float"
}]
}
meta_info/meta_dictionary/dmol3.meta_dictionary.json 0 → 100644
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meta_info/meta_dictionary/elastic.meta_dictionary.json 0 → 100644
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meta_info/meta_dictionary/elk.meta_dictionary.json 0 → 100644
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meta_info/meta_dictionary/exciting.meta_dictionary.json 0 → 100644
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meta_info/meta_dictionary/fhi_aims.meta_dictionary.json
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......@@ -5,9 +5,7 @@
"fhi_aims_"],
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"../meta_types.nomadmetainfo.json"
},{
"metadict_required_name":"../common.nomadmetainfo.json"
"metadict_required_name":"common"
}],
"meta_info_entry":[{
"meta_name":"x_fhi_aims_atom_forces_free_x",
......
meta_info/meta_dictionary/fleur.meta_dictionary.json 0 → 100644
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meta_info/meta_dictionary/fplo.meta_dictionary.json 0 → 100644
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{
"metadict_name":"fplo",
"metadict_description":[
"meta info used by the FPLO parser, all names are expected to start with ",
"x_fplo_"],
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"fplo_input_autogenerated"
},{
"metadict_required_name":"fplo_temporaries"
},{
"metadict_required_name":"common"
}],
"meta_info_entry":[{
"meta_name":"x_fplo_atom_cpa_block",
"meta_type":"type-value",
"meta_description":"CPA block of each atom",
"meta_parent_section":"section_system",
"meta_data_type":"int",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_atoms"
}]
},{
"meta_name":"x_fplo_atom_idx",
"meta_type":"type-value",
"meta_description":"FPLO-internal index for each atom",
"meta_parent_section":"section_system",
"meta_data_type":"int",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_atoms"
}]
},{
"meta_name":"x_fplo_atom_wyckoff_idx",
"meta_type":"type-value",
"meta_description":"Wyckoff position index of each atom",
"meta_parent_section":"section_system",
"meta_data_type":"int",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_atoms"
}]
},{
"meta_name":"x_fplo_dft_plus_u_functional",
"meta_type":"type-value",
"meta_description":"FPLO notation of DFT+U functional",
"meta_parent_section":"section_method",
"meta_data_type":"string"
},{
"meta_name":"x_fplo_dft_plus_u_orbital_element",
"meta_type":"type-value",
"meta_description":[
"FPLO: Atom/Orbital dependent DFT+U property: ",
"element"],
"meta_parent_section":"section_dft_plus_u_orbital",
"meta_data_type":"string"
},{
"meta_name":"x_fplo_dft_plus_u_orbital_f0",
"meta_type":"type-value",
"meta_description":[
"FPLO: Atom/Orbital dependent DFT+U property: value ",
"F0"],
"meta_parent_section":"section_dft_plus_u_orbital",
"meta_abstract_types":[
"energy_value"],
"meta_data_type":"float"
},{
"meta_name":"x_fplo_dft_plus_u_orbital_f2",
"meta_type":"type-value",
"meta_description":[
"FPLO: Atom/Orbital dependent DFT+U property: value ",
"F2"],
"meta_parent_section":"section_dft_plus_u_orbital",
"meta_abstract_types":[
"energy_value"],
"meta_data_type":"float"
},{
"meta_name":"x_fplo_dft_plus_u_orbital_f4",
"meta_type":"type-value",
"meta_description":[
"FPLO: Atom/Orbital dependent DFT+U property: value ",
"F4"],
"meta_parent_section":"section_dft_plus_u_orbital",
"meta_abstract_types":[
"energy_value"],