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Commit ec29b44a authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
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removing old castep meta info

parent ccd4241a
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meta_info/nomad_meta_info/castep_old.nomadmetainfo.json deleted 100644 → 0
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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"
}],
"metaInfos": [ {
"description": "Storing atomic positions in fractional coordinates",
"dtypeStr": "f",
"name": "castep_atom_positions",
"repeats": true,
"shape": [
"number_of_atoms",
3
],
"superNames": [
"section_system"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "castep_band_energies",
"shape": [],
"superNames": [
"castep_section_k_band"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "castep_band_kpoints",
"shape": [],
"superNames": [
"castep_section_k_band"
]
}, {
"description": "Temporary storing plane wave cutoff as string",
"dtypeStr": "C",
"name": "castep_basis_set_planewave_cutoff",
"shape": [],
"superNames": [
"section_basis_set_cell_dependent"
]
}, {
"description": "Simulation cell angle alpha",
"dtypeStr": "f",
"name": "castep_cell_angle_alpha",
"shape": [
""
],
"superNames": [
"castep_section_atom_positions"
]
}, {
"description": "Simulation cell angle beta",
"dtypeStr": "f",
"name": "castep_cell_angle_beta",
"shape": [
""
],
"superNames": [
"castep_section_atom_positions"
]
}, {
"description": "Simulation cell angle gamma",
"dtypeStr": "f",
"name": "castep_cell_angle_gamma",
"shape": [
""
],
"superNames": [
"castep_section_atom_positions"
]
}, {
"description": "a unit cell edge length",
"dtypeStr": "f",
"name": "castep_cell_length_a",
"shape": [
""
],
"superNames": [
"castep_section_atom_positions"
]
}, {
"description": "b unit cell edge length",
"dtypeStr": "f",
"name": "castep_cell_length_b",
"shape": [
""
],
"superNames": [
"castep_section_atom_positions"
]
}, {
"description": "c unit cell edge length",
"dtypeStr": "f",
"name": "castep_cell_length_c",
"shape": [
""
],
"superNames": [
"castep_section_atom_positions"
]
}, {
"description": "Temporay storage for cell vectors",
"dtypeStr": "C",
"name": "castep_cell_vector",
"shape": [],
"superNames": [
"castep_section_cell"
]
}, {
"description": "Compiler name",
"dtypeStr": "C",
"name": "castep_compiler",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Fundamental constant data source",
"dtypeStr": "C",
"name": "castep_constants_reference",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "fft library name",
"dtypeStr": "C",
"name": "castep_fft_library",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "XC functional in CASTEP convention",
"dtypeStr": "C",
"name": "castep_functional_name",
"shape": [],
"superNames": [
"castep_section_functionals"
]
}, {
"description": "Maths library name",
"dtypeStr": "C",
"name": "castep_maths_library",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Number of eigenvalues used in the band structure calculation",
"dtypeStr": "f",
"name": "castep_number_of_band_energies",
"shape": [],
"superNames": [
"castep_section_k_band"
]
}, {
"description": "Number of k points used in the band structure calculation",
"dtypeStr": "f",
"name": "castep_number_of_band_kpoints",
"shape": [],
"superNames": [
"castep_section_k_band"
]
}, {
"description": "Compilation date (string)",
"dtypeStr": "C",
"name": "castep_program_compilation_date",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Compilation time (string)",
"dtypeStr": "C",
"name": "castep_program_compilation_time",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Run execution date (string)",
"dtypeStr": "C",
"name": "castep_program_execution_date",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Run execution start time (string)",
"dtypeStr": "C",
"name": "castep_program_execution_time",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Relativity treatment in CASTEP convention",
"dtypeStr": "C",
"name": "castep_relativity_treatment_scf",
"shape": [],
"superNames": [
"castep_section_functionals"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_atom_forces",
"superNames": [
"section_system"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_atom_positions",
"superNames": [
"section_system"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_cell",
"superNames": [
"section_system"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_eigenvalues_1",
"superNames": [
"section_eigenvalues"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_eigenvalues",
"superNames": [
"section_eigenvalues"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_functionals",
"superNames": [
"section_method"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_k_band_group",
"superNames": [
"section_system"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_k_band",
"superNames": [
"section_system"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_k_points_1",
"superNames": [
"section_eigenvalues"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_k_points",
"superNames": [
"section_eigenvalues"
]
}, {
"description": "Temporary storing converged atom forces",
"dtypeStr": "C",
"name": "castep_store_atom_forces",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Temporary storing atom labels",
"dtypeStr": "C",
"name": "castep_store_atom_labels",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Temporary storing atomic positions",
"dtypeStr": "C",
"name": "castep_store_atom_positions",
"shape": [],
"superNames": [
"section_system"
]
}, {
"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"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_system_description",
"superNames": [
"section_run"
]
}, {
"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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