using metaInfoTool cascade...

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