castep_old.nomadmetainfo.json 8.73 KB
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{
  "type": "nomad_meta_info_1_0",
  "description": "meta info used by the EP parser, all names are expected to start with castep_",
  "dependencies": [ {
      "relativePath": "common.nomadmetainfo.json"
    }, {
      "relativePath": "meta_types.nomadmetainfo.json"
    }],
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  "metaInfos": [ {
      "description": "Storing atomic positions in fractional coordinates",
      "dtypeStr": "f",
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      "name": "castep_atom_positions",
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      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
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      "superNames": [
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        "section_system"
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      ]
    }, {
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      "description": "-",
      "dtypeStr": "f",
      "name": "castep_band_energies",
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      "shape": [],
      "superNames": [
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        "castep_section_k_band"
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      ]
    }, {
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      "description": "-",
      "dtypeStr": "f",
      "name": "castep_band_kpoints",
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      "shape": [],
      "superNames": [
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        "castep_section_k_band"
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      ]
    }, {
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      "description": "Temporary storing plane wave cutoff as string",
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      "dtypeStr": "C",
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      "name": "castep_basis_set_planewave_cutoff",
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      "shape": [],
      "superNames": [
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        "section_basis_set_cell_dependent"
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      ]
    }, {
      "description": "Simulation cell angle alpha",
      "dtypeStr": "f",
      "name": "castep_cell_angle_alpha",
      "shape": [
        ""
      ],
      "superNames": [
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        "castep_section_atom_positions"
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      ]
    }, {
      "description": "Simulation cell angle beta",
      "dtypeStr": "f",
      "name": "castep_cell_angle_beta",
      "shape": [
        ""
      ],
      "superNames": [
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        "castep_section_atom_positions"
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      ]
    }, {
      "description": "Simulation cell angle gamma",
      "dtypeStr": "f",
      "name": "castep_cell_angle_gamma",
      "shape": [
        ""
      ],
      "superNames": [
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        "castep_section_atom_positions"
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      ]
    }, {
      "description": "a unit cell edge length",
      "dtypeStr": "f",
      "name": "castep_cell_length_a",
      "shape": [
        ""
      ],
      "superNames": [
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        "castep_section_atom_positions"
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      ]
    }, {
      "description": "b unit cell edge length",
      "dtypeStr": "f",
      "name": "castep_cell_length_b",
      "shape": [
        ""
      ],
      "superNames": [
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        "castep_section_atom_positions"
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      ]
    }, {
      "description": "c unit cell edge length",
      "dtypeStr": "f",
      "name": "castep_cell_length_c",
      "shape": [
        ""
      ],
      "superNames": [
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        "castep_section_atom_positions"
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      ]
    }, {
      "description": "Temporay storage for cell vectors",
      "dtypeStr": "C",
      "name": "castep_cell_vector",
      "shape": [],
      "superNames": [
        "castep_section_cell"
      ]
    }, {
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      "description": "Compiler name",
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      "dtypeStr": "C",
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      "name": "castep_compiler",
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      "shape": [],
      "superNames": [
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        "section_run"
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      ]
    }, {
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      "description": "Fundamental constant data source",
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      "dtypeStr": "C",
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      "name": "castep_constants_reference",
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      "shape": [],
      "superNames": [
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        "section_run"
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      ]
    }, {
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      "description": "fft library name",
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      "dtypeStr": "C",
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      "name": "castep_fft_library",
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      "shape": [],
      "superNames": [
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        "section_run"
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      ]
    }, {
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      "description": "XC functional in CASTEP convention",
      "dtypeStr": "C",
      "name": "castep_functional_name",
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      "shape": [],
      "superNames": [
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        "castep_section_functionals"
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      ]
    }, {
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      "description": "Maths library name",
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      "dtypeStr": "C",
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      "name": "castep_maths_library",
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      "shape": [],
      "superNames": [
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        "section_run"
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      ]
    }, {
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      "description": "Number of eigenvalues used in the band structure calculation",
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      "dtypeStr": "f",
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      "name": "castep_number_of_band_energies",
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      "shape": [],
      "superNames": [
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        "castep_section_k_band"
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      ]
    }, {
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      "description": "Number of k points used in the band structure calculation",
      "dtypeStr": "f",
      "name": "castep_number_of_band_kpoints",
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      "shape": [],
      "superNames": [
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        "castep_section_k_band"
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      ]
    }, {
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      "description": "Compilation date (string)",
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      "dtypeStr": "C",
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      "name": "castep_program_compilation_date",
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      "shape": [],
      "superNames": [
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        "section_run"
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      ]
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    }, {
      "description": "Compilation time (string)",
      "dtypeStr": "C",
      "name": "castep_program_compilation_time",
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      "shape": [],
      "superNames": [
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        "section_run"
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      ]
    }, {
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      "description": "Run execution date (string)",
      "dtypeStr": "C",
      "name": "castep_program_execution_date",
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      "shape": [],
      "superNames": [
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        "section_run"
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      ]
    }, {
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      "description": "Run execution start time (string)",
      "dtypeStr": "C",
      "name": "castep_program_execution_time",
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      "shape": [],
      "superNames": [
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        "section_run"
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      ]
    }, {
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      "description": "Relativity treatment in CASTEP convention",
      "dtypeStr": "C",
      "name": "castep_relativity_treatment_scf",
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      "shape": [],
      "superNames": [
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        "castep_section_functionals"
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      ]
    }, {
      "description": "-",
      "kindStr": "type_section",
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      "name": "castep_section_atom_forces",
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      "superNames": [
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        "section_system"
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      ]
    }, {
      "description": "-",
      "kindStr": "type_section",
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      "name": "castep_section_atom_positions",
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      "superNames": [
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        "section_system"
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      ]
    }, {
      "description": "-",
      "kindStr": "type_section",
      "name": "castep_section_cell",
      "superNames": [
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        "section_system"
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      ]
    }, {
      "description": "-",
      "kindStr": "type_section",
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      "name": "castep_section_eigenvalues_1",
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      "superNames": [
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        "section_eigenvalues"
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      ]
    }, {
      "description": "-",
      "kindStr": "type_section",
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      "name": "castep_section_eigenvalues",
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      "superNames": [
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        "section_eigenvalues"
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      ]
    }, {
      "description": "-",
      "kindStr": "type_section",
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      "name": "castep_section_functionals",
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      "superNames": [
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        "section_method"
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      ]
    }, {
      "description": "-",
      "kindStr": "type_section",
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      "name": "castep_section_k_band_group",
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      "superNames": [
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        "section_system"
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      ]
    }, {
      "description": "-",
      "kindStr": "type_section",
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      "name": "castep_section_k_band",
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      "superNames": [
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        "section_system"
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      ]
    }, {
      "description": "-",
      "kindStr": "type_section",
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      "name": "castep_section_k_points_1",
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      "superNames": [
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        "section_eigenvalues"
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      ]
    }, {
      "description": "-",
      "kindStr": "type_section",
      "name": "castep_section_k_points",
      "superNames": [
        "section_eigenvalues"
      ]
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    }, {
      "description": "Temporary storing converged atom forces",
      "dtypeStr": "C",
      "name": "castep_store_atom_forces",
      "shape": [],
      "superNames": [
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        "section_system"
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      ]
    }, {
      "description": "Temporary storing atom labels",
      "dtypeStr": "C",
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      "name": "castep_store_atom_labels",
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      "shape": [],
      "superNames": [
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        "section_system"
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      ]
    }, {
      "description": "Temporary storing atomic positions",
      "dtypeStr": "C",
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      "name": "castep_store_atom_positions",
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      "shape": [],
      "superNames": [
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        "section_system"
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      ]
    }, {
      "description": "Temporary storing eigenvalues",
      "dtypeStr": "f",
      "name": "castep_store_eigenvalues_1",
      "shape": [],
      "superNames": [
        "castep_section_eigenvalues_1"
      ]
    }, {
      "description": "Temporary storing eigenvalues",
      "dtypeStr": "f",
      "name": "castep_store_eigenvalues",
      "shape": [],
      "superNames": [
        "castep_section_eigenvalues"
      ]
    }, {
      "description": "Temporary storing k points coordinates (fractional)",
      "dtypeStr": "C",
      "name": "castep_store_k_points_1",
      "shape": [],
      "superNames": [
        "castep_section_k_points_1"
      ]
    }, {
      "description": "Temporary storing k points coordinates (fractional)",
      "dtypeStr": "C",
      "name": "castep_store_k_points",
      "shape": [],
      "superNames": [
        "castep_section_k_points"
      ]
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    }, {
      "description": "-",
      "kindStr": "type_section",
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      "name": "castep_system_description",
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      "superNames": [
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        "section_run"
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      ]
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    }, {
      "description": "Total electronic energy calculated with XC_method_scf during the scf iterations is stored in a list",
      "dtypeStr": "f",
      "name": "energy_total_scf_iteration_list",
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ],
      "units": "J"
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    }]
}