dftb_plus.nomadmetainfo.json 2.39 KB
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{
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  "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":[{
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    "relativePath":"common.nomadmetainfo.json"
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  },{
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    "relativePath":"public.nomadmetainfo.json"
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  }],
  "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"],
    "dtypeStr":"f",
    "repeats":true
  },{
    "name":"x_dftbp_atom_positions_z",
    "description":"-",
    "superNames":["section_system"],
    "dtypeStr":"f",
    "repeats":true
  },{
    "name":"x_dftbp_charge",
    "description":"-",
    "superNames":["section_molecule_type"],
    "dtypeStr":"f",
    "repeats":true
  },{
    "name":"x_dftbp_eigenvalues_occupation",
    "description":"-",
    "superNames":["section_eigenvalues"],
    "dtypeStr":"f",
    "repeats":true
  },{
    "name":"x_dftbp_eigenvalues_values",
    "description":"-",
    "superNames":["section_eigenvalues"],
    "dtypeStr":"f",
    "repeats":true
  },{
    "name":"x_dftbp_force_max",
    "description":"-",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"f"
  },{
    "name":"x_dftbp_force_max_mov",
    "description":"-",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"f"
  }]
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}