abinit.nomadmetainfo.json 8.67 KB
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  "type":"nomad_meta_info_1_0",
  "name":"abinit",
  "description":"meta info used by the ABINIT parser, all names are expected to start with x_abinit_",
  "dependencies":[{
    "relativePath":"abinit_autogenerated.meta_dictionary.json"
  },{
    "relativePath":"common.meta_dictionary.json"
  },{
    "relativePath":"public.meta_dictionary.json"
  }],
  "metaInfos":[{
    "name":"x_abinit_atom_force",
    "description":"Force acting on an atom at the end of a single configuration calculation",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"C",
    "repeats":true
  },{
    "name":"x_abinit_atom_force_final",
    "description":"Force acting on an atom at the end of the dataset",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"C",
    "repeats":true
  },{
    "name":"x_abinit_atom_xcart",
    "description":"Cartesian coordinates of an atom at the end of a single configuration calculation",
    "superNames":["section_system"],
    "dtypeStr":"C",
    "repeats":true
  },{
    "name":"x_abinit_atom_xcart_final",
    "description":"Cartesian coordinates of an atom at the end of the dataset",
    "superNames":["section_system"],
    "dtypeStr":"C",
    "repeats":true
  },{
    "name":"x_abinit_completed",
    "description":"Message that the calculation was completed",
    "superNames":["section_run"],
    "dtypeStr":"C"
  },{
    "name":"x_abinit_dataset_number",
    "description":"Dataset number",
    "superNames":["x_abinit_section_dataset_header"],
    "dtypeStr":"i",
    "repeats":true
  },{
    "name":"x_abinit_eig_filename",
    "description":"Name of file where the eigenvalues were written to.",
    "superNames":["x_abinit_section_dataset"],
    "dtypeStr":"C"
  },{
    "name":"x_abinit_eigenvalues",
    "description":"List of eigenvalues on a given k-point",
    "superNames":["section_eigenvalues"],
    "dtypeStr":"C",
    "repeats":true
  },{
    "name":"x_abinit_energy_band",
    "description":"Band energy",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"f"
  },{
    "name":"x_abinit_energy_ewald",
    "description":"Ewald energy",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"f"
  },{
    "name":"x_abinit_energy_hartree",
    "description":"Hartree energy",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"f"
  },{
    "name":"x_abinit_energy_internal",
    "description":"Internal energy",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"f"
  },{
    "name":"x_abinit_energy_kinetic",
    "description":"Kinetic energy",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"f"
  },{
    "name":"x_abinit_energy_ktentropy",
    "description":"-kT*entropy",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"f"
  },{
    "name":"x_abinit_energy_psp_core",
    "description":"Pseudopotential core energy",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"f"
  },{
    "name":"x_abinit_energy_psp_local",
    "description":"Local pseudopotential energy",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"f"
  },{
    "name":"x_abinit_energy_psp_nonlocal",
    "description":"Non-local pseudopotential energy",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"f"
  },{
    "name":"x_abinit_energy_total",
    "description":"Total energy",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"f"
  },{
    "name":"x_abinit_energy_xc",
    "description":"XC energy",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"f"
  },{
    "name":"x_abinit_fermi_energy",
    "description":"Fermi energy.",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"f"
  },{
    "name":"x_abinit_geometry_optimization_converged",
    "description":"Determines whether a geometry optimization is converged.",
    "superNames":["x_abinit_section_dataset"],
    "dtypeStr":"C"
  },{
    "name":"x_abinit_input_file",
    "description":"Input file name",
    "superNames":["section_run"],
    "dtypeStr":"C"
  },{
    "name":"x_abinit_input_files_root",
    "description":"Root for input files",
    "superNames":["section_run"],
    "dtypeStr":"C"
  },{
    "name":"x_abinit_kpt",
    "description":"The reduced coordinates of a k-point",
    "superNames":["section_eigenvalues"],
    "dtypeStr":"C",
    "repeats":true
  },{
    "name":"x_abinit_magnetisation",
    "description":"Total magnetisation.",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"f"
  },{
    "name":"x_abinit_occupations",
    "description":"List of occupations on a given k-point",
    "superNames":["section_eigenvalues"],
    "dtypeStr":"C",
    "repeats":true
  },{
    "name":"x_abinit_output_file",
    "description":"Output file name",
    "superNames":["section_run"],
    "dtypeStr":"C"
  },{
    "name":"x_abinit_output_files_root",
    "description":"Root for output files",
    "superNames":["section_run"],
    "dtypeStr":"C"
  },{
    "name":"x_abinit_parallel_compilation",
    "description":"Parallel or sequential compilation",
    "superNames":["section_run"],
    "dtypeStr":"C"
  },{
    "name":"x_abinit_section_dataset_header",
    "kindStr":"type_section",
    "description":"-",
    "superNames":["x_abinit_section_dataset"]
  },{
    "name":"x_abinit_section_stress_tensor",
    "kindStr":"type_section",
    "description":"Section describing the stress tensor",
    "superNames":["section_single_configuration_calculation"]
  },{
    "name":"x_abinit_section_var",
    "kindStr":"type_section",
    "description":"-",
    "superNames":["section_run"]
  },{
    "name":"x_abinit_single_configuration_calculation_converged",
    "description":"Determines whether a single configuration calculation is converged.",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"C"
  },{
    "name":"x_abinit_start_date",
    "description":"Start date as string",
    "superNames":["section_run"],
    "dtypeStr":"C"
  },{
    "name":"x_abinit_start_time",
    "description":"Start time as string",
    "superNames":["section_run"],
    "dtypeStr":"C"
  },{
    "name":"x_abinit_stress_tensor_xx",
    "description":"xx component of the stress tensor",
    "superNames":["x_abinit_section_stress_tensor"],
    "dtypeStr":"f"
  },{
    "name":"x_abinit_stress_tensor_yx",
    "description":"yx component of the stress tensor",
    "superNames":["x_abinit_section_stress_tensor"],
    "dtypeStr":"f"
  },{
    "name":"x_abinit_stress_tensor_yy",
    "description":"yy component of the stress tensor",
    "superNames":["x_abinit_section_stress_tensor"],
    "dtypeStr":"f"
  },{
    "name":"x_abinit_stress_tensor_zx",
    "description":"zx component of the stress tensor",
    "superNames":["x_abinit_section_stress_tensor"],
    "dtypeStr":"f"
  },{
    "name":"x_abinit_stress_tensor_zy",
    "description":"zy component of the stress tensor",
    "superNames":["x_abinit_section_stress_tensor"],
    "dtypeStr":"f"
  },{
    "name":"x_abinit_stress_tensor_zz",
    "description":"zz component of the stress tensor",
    "superNames":["x_abinit_section_stress_tensor"],
    "dtypeStr":"f"
  },{
    "name":"x_abinit_total_cpu_time",
    "description":"Total CPU time",
    "superNames":["section_run"],
    "dtypeStr":"f"
  },{
    "name":"x_abinit_total_wallclock_time",
    "description":"Total wallclock time",
    "superNames":["section_run"],
    "dtypeStr":"f"
  },{
    "name":"x_abinit_vardtset",
    "description":"Variable dataset number",
    "superNames":["x_abinit_section_var"],
    "dtypeStr":"i",
    "repeats":true
  },{
    "name":"x_abinit_varname",
    "description":"Variable name",
    "superNames":["x_abinit_section_var"],
    "dtypeStr":"C",
    "repeats":true
  },{
    "name":"x_abinit_vartruncation",
    "description":"Variable truncation length",
    "superNames":["x_abinit_section_var"],
    "dtypeStr":"C"
  },{
    "name":"x_abinit_varvalue",
    "description":"Variable value",
    "superNames":["x_abinit_section_var"],
    "dtypeStr":"C",
    "repeats":true
  },{
    "name":"x_abinit_vprim_1",
    "description":"Primitive axis 1",
    "superNames":["x_abinit_section_dataset_header"],
    "dtypeStr":"C"
  },{
    "name":"x_abinit_vprim_2",
    "description":"Primitive axis 2",
    "superNames":["x_abinit_section_dataset_header"],
    "dtypeStr":"C"
  },{
    "name":"x_abinit_vprim_3",
    "description":"Primitive axis 3",
    "superNames":["x_abinit_section_dataset_header"],
    "dtypeStr":"C"
  },{
    "name":"x_abinit_wtk",
    "description":"A k-point weight",
    "superNames":["section_eigenvalues"],
    "dtypeStr":"C",
    "repeats":true
  }]
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}