using metaInfoTool cascade...

parent f459e98b
{
"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": "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": [ ]
"type":"nomad_meta_info_1_0",
"name":"all",
"description":"file collecting all the meta info files (i.e. with all code specific parts)",
"dependencies":[{
"relativePath":"nwchem.meta_dictionary.json"
},{
"relativePath":"exciting.meta_dictionary.json"
},{
"relativePath":"qbox.meta_dictionary.json"
},{
"relativePath":"smeagol.meta_dictionary.json"
},{
"relativePath":"namd.meta_dictionary.json"
},{
"relativePath":"abinit_autogenerated.meta_dictionary.json"
},{
"relativePath":"gromacs.meta_dictionary.json"
},{
"relativePath":"mopac.meta_dictionary.json"
},{
"relativePath":"abinit.meta_dictionary.json"
},{
"relativePath":"stats.meta_dictionary.json"
},{
"relativePath":"repository.meta_dictionary.json"
},{
"relativePath":"vasp.meta_dictionary.json"
},{
"relativePath":"gromos.meta_dictionary.json"
},{
"relativePath":"phonopy.meta_dictionary.json"
},{
"relativePath":"siesta_autogenerated.meta_dictionary.json"
},{
"relativePath":"cpmd.meta_dictionary.json"
},{
"relativePath":"common.meta_dictionary.json"
},{
"relativePath":"dftb_plus.meta_dictionary.json"
},{
"relativePath":"dl_poly.meta_dictionary.json"
},{
"relativePath":"octopus_autogenerated.meta_dictionary.json"
},{
"relativePath":"castep.meta_dictionary.json"
},{
"relativePath":"gulp.meta_dictionary.json"
},{
"relativePath":"fplo_temporaries.meta_dictionary.json"
},{
"relativePath":"octopus.meta_dictionary.json"
},{
"relativePath":"charmm.meta_dictionary.json"
},{
"relativePath":"lib_atoms.meta_dictionary.json"
},{
"relativePath":"public.meta_dictionary.json"
},{
"relativePath":"cpmd_general.meta_dictionary.json"
},{
"relativePath":"fplo.meta_dictionary.json"
},{
"relativePath":"orca.meta_dictionary.json"
},{
"relativePath":"atk.meta_dictionary.json"
},{
"relativePath":"quantum_espresso.meta_dictionary.json"
},{
"relativePath":"elastic.meta_dictionary.json"
},{
"relativePath":"fplo_input_autogenerated.meta_dictionary.json"
},{
"relativePath":"lammps.meta_dictionary.json"
},{
"relativePath":"cp2k_general.meta_dictionary.json"
},{
"relativePath":"onetep.meta_dictionary.json"
},{
"relativePath":"wien2k.meta_dictionary.json"
},{
"relativePath":"asap.meta_dictionary.json"
},{
"relativePath":"gpaw.meta_dictionary.json"
},{
"relativePath":"amber.meta_dictionary.json"
},{
"relativePath":"tinker.meta_dictionary.json"
},{
"relativePath":"dmol3.meta_dictionary.json"
},{
"relativePath":"elk.meta_dictionary.json"
},{
"relativePath":"crystal.meta_dictionary.json"
},{
"relativePath":"siesta.meta_dictionary.json"
},{
"relativePath":"cp2k.meta_dictionary.json"
},{
"relativePath":"atomic_data.meta_dictionary.json"
},{
"relativePath":"gamess.meta_dictionary.json"
},{
"relativePath":"turbomole.meta_dictionary.json"
},{
"relativePath":"gaussian.meta_dictionary.json"
},{
"relativePath":"fhi_aims.meta_dictionary.json"
}],
"metaInfos":[]
}
{
"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": []
}]
"type":"nomad_meta_info_1_0",
"name":"archive",
"description":"Meta Info that is used in the Nomad Archive",
"dependencies":[{
"relativePath":"qbox.meta_dictionary.json"
},{
"relativePath":"gaussian.meta_dictionary.json"
},{
"relativePath":"cpmd.meta_dictionary.json"
},{
"relativePath":"octopus.meta_dictionary.json"
},{
"relativePath":"orca.meta_dictionary.json"
},{
"relativePath":"mopac.meta_dictionary.json"
},{
"relativePath":"quantum_espresso.meta_dictionary.json"
},{
"relativePath":"vasp.meta_dictionary.json"
},{
"relativePath":"fplo.meta_dictionary.json"
},{
"relativePath":"all.meta_dictionary.json"
},{
"relativePath":"stats.meta_dictionary.json"
},{
"relativePath":"common.meta_dictionary.json"
},{
"relativePath":"gromacs.meta_dictionary.json"
},{
"relativePath":"lib_atoms.meta_dictionary.json"
},{
"relativePath":"cp2k.meta_dictionary.json"
},{
"relativePath":"asap.meta_dictionary.json"
},{
"relativePath":"atomic_data.meta_dictionary.json"
},{
"relativePath":"cp2k_general.meta_dictionary.json"
},{
"relativePath":"phonopy.meta_dictionary.json"
},{
"relativePath":"dftb_plus.meta_dictionary.json"
},{
"relativePath":"castep.meta_dictionary.json"
},{
"relativePath":"dl_poly.meta_dictionary.json"
},{
"relativePath":"siesta.meta_dictionary.json"
},{
"relativePath":"abinit.meta_dictionary.json"
},{
"relativePath":"repository.meta_dictionary.json"
},{
"relativePath":"turbomole.meta_dictionary.json"
},{
"relativePath":"lammps.meta_dictionary.json"
},{
"relativePath":"crystal.meta_dictionary.json"
},{
"relativePath":"gromos.meta_dictionary.json"
},{
"relativePath":"octopus_autogenerated.meta_dictionary.json"
},{
"relativePath":"nwchem.meta_dictionary.json"
},{
"relativePath":"elk.meta_dictionary.json"
},{
"relativePath":"tinker.meta_dictionary.json"
},{
"relativePath":"fplo_input_autogenerated.meta_dictionary.json"
},{
"relativePath":"gpaw.meta_dictionary.json"
},{
"relativePath":"gamess.meta_dictionary.json"
},{
"relativePath":"fhi_aims.meta_dictionary.json"
},{
"relativePath":"namd.meta_dictionary.json"
},{
"relativePath":"amber.meta_dictionary.json"
},{
"relativePath":"elastic.meta_dictionary.json"
},{
"relativePath":"cpmd_general.meta_dictionary.json"
},{
"relativePath":"exciting.meta_dictionary.json"
},{
"relativePath":"dmol3.meta_dictionary.json"
},{
"relativePath":"fplo_temporaries.meta_dictionary.json"
},{
"relativePath":"wien2k.meta_dictionary.json"
},{
"relativePath":"abinit_autogenerated.meta_dictionary.json"
},{
"relativePath":"public.meta_dictionary.json"
},{
"relativePath":"atk.meta_dictionary.json"
},{
"relativePath":"charmm.meta_dictionary.json"
},{
"relativePath":"siesta_autogenerated.meta_dictionary.json"
},{
"relativePath":"onetep.meta_dictionary.json"
},{
"relativePath":"gulp.meta_dictionary.json"
},{
"relativePath":"smeagol.meta_dictionary.json"
}],
"metaInfos":[{
"name":"number_of_single_configurations",
"description":"number of single_configuration_calculations performed in the calculation",
"superNames":["section_query_auxiliary_data"],
"dtypeStr":"i32"
},{
"name":"section_query_auxiliary_data",
"kindStr":"type_section",
"description":"Additional information that is used to support ElasticSearch queries",
"superNames":[]
}]
}
{
"type": "nomad_meta_info_1_0",
"description": "metainfo for the asap_parser",
"dependencies": [ {
"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"
]
}]
"type":"nomad_meta_info_1_0",
"name":"asap",
"description":"metainfo for the asap_parser",
"dependencies":[{
"relativePath":"common.meta_dictionary.json"
},{
"relativePath":"public.meta_dictionary.json"
}],
"metaInfos":[{
"name":"x_asap_langevin_friction",
"description":"Friction coeffient used in Langevin dynamics",
"superNames":["section_sampling_method"],
"dtypeStr":"f"
},{
"name":"x_asap_maxstep",
"description":"Maxstep in Angstrom for geometry optimization",
"superNames":["section_sampling_method"],
"dtypeStr":"f"
},{
"name":"x_asap_temperature",
"description":"Temperature used in molecular-dynamics",
"superNames":["section_sampling_method"],
"dtypeStr":"f"
},{
"name":"x_asap_timestep",
"description":"Timestep in molecular dynamics",
"superNames":["section_sampling_method"],
"dtypeStr":"f"
}]
}
{
"type": "nomad_meta_info_1_0",
"description": "metainfo for the atk_parser",
"dependencies": [ {
"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"
]
}]
"type":"nomad_meta_info_1_0",
"name":"atk",
"description":"metainfo for the atk_parser",
"dependencies":[{
"relativePath":"common.meta_dictionary.json"
},{
"relativePath":"public.meta_dictionary.json"
}],
"metaInfos":[{
"name":"x_atk_density_convergence_criterion",
"description":"Density convergence criteria to break the SCF cycle",
"superNames":["section_method"],
"dtypeStr":"f"
},{
"name":"x_atk_mix_old",
"description":"Number of old densities in the density mixer",
"superNames":["section_method"],
"dtypeStr":"i"
},{
"name":"x_atk_mix_weight",
"description":"Mixing weight in density mixer",
"superNames":["section_method"],
"dtypeStr":"f"
},{
"name":"x_atk_monkhorstpack_sampling",
"description":"Monkhorstpack grid sampling",
"superNames":["section_method"],
"dtypeStr":"i",
"shape":[3]
}]
}
{
"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"
}],
"metaInfos": [
]
"type":"nomad_meta_info_1_0",
"name":"big_dft",
"description":"Meta info used by the BigDFT parser, all names are expected to start with x_bigdft_",
"dependencies":[{
"relativePath":"common.meta_dictionary.json"
},{
"relativePath":"public.meta_dictionary.json"
}],
"metaInfos":[]
}
{
"type": "nomad_meta_info_1_0",
"description": "metainfo for the dftb plus parser. All names are expected to start with dftbp",
"dependencies": [ {
"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": []
}]
"type":"nomad_meta_info_1_0",
"name":"dftb_plus",
"description":"metainfo for the dftb plus parser. All names are expected to start with dftbp",
"dependencies":[{
"relativePath":"common.meta_dictionary.json"
},{
"relativePath":"public.meta_dictionary.json"
}],
"metaInfos":[{
"name":"atom",
"description":"-",
"superNames":["section_molecule_type","settings_atom_in_molecule"],
"dtypeStr":"i",
"repeats":true
},{
"name":"energy_free",
"description":"-",
"superNames":["section_single_configuration_calculation","energy_total_potential"],
"dtypeStr":"f"
},{
"name":"energy_total",
"description":"-",
"superNames":["section_single_configuration_calculation","energy_total_potential"],
"dtypeStr":"f"
},{
"name":"x_dftbp_atom_forces_x",
"description":"-",
"superNames":["section_single_configuration_calculation"],
"dtypeStr":"f",
"repeats":true
},{
"name":"x_dftbp_atom_forces_y",
"description":"-",
"superNames":["section_single_configuration_calculation"],
"dtypeStr":"f",
"repeats":true
},{
"name":"x_dftbp_atom_forces_z",
"description":"-",
"superNames":["section_single_configuration_calculation"],
"dtypeStr":"f",
"repeats":true
},{
"name":"x_dftbp_atom_positions_x",
"description":"-",
"superNames":["section_system"],
"dtypeStr":"f",
"repeats":true
},{
"name":"x_dftbp_atom_positions_y",
"description":"-",
"superNames":["section_system"],