using metaInfoTool cascade...

parent f459e98b
{ {
"type": "nomad_meta_info_1_0", "type":"nomad_meta_info_1_0",
"description": "meta info used by the ABINIT parser, all names are expected to start with x_abinit_", "name":"abinit",
"dependencies": [ { "description":"meta info used by the ABINIT parser, all names are expected to start with x_abinit_",
"relativePath": "common.nomadmetainfo.json" "dependencies":[{
}, { "relativePath":"abinit_autogenerated.meta_dictionary.json"
"relativePath": "abinit_autogenerated.nomadmetainfo.json" },{
}], "relativePath":"common.meta_dictionary.json"
"metaInfos": [ { },{
"description": "Parallel or sequential compilation", "relativePath":"public.meta_dictionary.json"
"dtypeStr": "C", }],
"name": "x_abinit_parallel_compilation", "metaInfos":[{
"shape": [], "name":"x_abinit_atom_force",
"superNames": [ "description":"Force acting on an atom at the end of a single configuration calculation",
"section_run" "superNames":["section_single_configuration_calculation"],
] "dtypeStr":"C",
}, { "repeats":true
"description": "Start date as string", },{
"dtypeStr": "C", "name":"x_abinit_atom_force_final",
"name": "x_abinit_start_date", "description":"Force acting on an atom at the end of the dataset",
"shape": [], "superNames":["section_single_configuration_calculation"],
"superNames": [ "dtypeStr":"C",
"section_run" "repeats":true
] },{
}, { "name":"x_abinit_atom_xcart",
"description": "Start time as string", "description":"Cartesian coordinates of an atom at the end of a single configuration calculation",
"dtypeStr": "C", "superNames":["section_system"],
"name": "x_abinit_start_time", "dtypeStr":"C",
"shape": [], "repeats":true
"superNames": [ },{
"section_run" "name":"x_abinit_atom_xcart_final",
] "description":"Cartesian coordinates of an atom at the end of the dataset",
}, { "superNames":["section_system"],
"description": "Input file name", "dtypeStr":"C",
"dtypeStr": "C", "repeats":true
"name": "x_abinit_input_file", },{
"shape": [], "name":"x_abinit_completed",
"superNames": [ "description":"Message that the calculation was completed",
"section_run" "superNames":["section_run"],
] "dtypeStr":"C"
}, { },{
"description": "Output file name", "name":"x_abinit_dataset_number",
"dtypeStr": "C", "description":"Dataset number",
"name": "x_abinit_output_file", "superNames":["x_abinit_section_dataset_header"],
"shape": [], "dtypeStr":"i",
"superNames": [ "repeats":true
"section_run" },{
] "name":"x_abinit_eig_filename",
}, { "description":"Name of file where the eigenvalues were written to.",
"description": "Root for input files", "superNames":["x_abinit_section_dataset"],
"dtypeStr": "C", "dtypeStr":"C"
"name": "x_abinit_input_files_root", },{
"shape": [], "name":"x_abinit_eigenvalues",
"superNames": [ "description":"List of eigenvalues on a given k-point",
"section_run" "superNames":["section_eigenvalues"],
] "dtypeStr":"C",
}, { "repeats":true
"description": "Root for output files", },{
"dtypeStr": "C", "name":"x_abinit_energy_band",
"name": "x_abinit_output_files_root", "description":"Band energy",
"shape": [], "superNames":["section_single_configuration_calculation"],
"superNames": [ "dtypeStr":"f"
"section_run" },{
] "name":"x_abinit_energy_ewald",
}, { "description":"Ewald energy",
"description": "Total CPU time", "superNames":["section_single_configuration_calculation"],
"dtypeStr": "f", "dtypeStr":"f"
"name": "x_abinit_total_cpu_time", },{
"shape": [], "name":"x_abinit_energy_hartree",
"superNames": [ "description":"Hartree energy",
"section_run" "superNames":["section_single_configuration_calculation"],
] "dtypeStr":"f"
}, { },{
"description": "Total wallclock time", "name":"x_abinit_energy_internal",
"name": "x_abinit_total_wallclock_time", "description":"Internal energy",
"dtypeStr": "f", "superNames":["section_single_configuration_calculation"],
"shape": [], "dtypeStr":"f"
"superNames": [ },{
"section_run" "name":"x_abinit_energy_kinetic",
] "description":"Kinetic energy",
}, { "superNames":["section_single_configuration_calculation"],
"description": "Message that the calculation was completed", "dtypeStr":"f"
"name": "x_abinit_completed", },{
"dtypeStr": "C", "name":"x_abinit_energy_ktentropy",
"shape": [], "description":"-kT*entropy",
"superNames": [ "superNames":["section_single_configuration_calculation"],
"section_run" "dtypeStr":"f"
] },{
}, { "name":"x_abinit_energy_psp_core",
"description": "Cartesian coordinates of an atom at the end of the dataset", "description":"Pseudopotential core energy",
"name": "x_abinit_atom_xcart_final", "superNames":["section_single_configuration_calculation"],
"dtypeStr": "C", "dtypeStr":"f"
"repeats": true, },{
"shape": [], "name":"x_abinit_energy_psp_local",
"superNames": [ "description":"Local pseudopotential energy",
"section_system" "superNames":["section_single_configuration_calculation"],
] "dtypeStr":"f"
}, { },{
"description": "Cartesian coordinates of an atom at the end of a single configuration calculation", "name":"x_abinit_energy_psp_nonlocal",
"name": "x_abinit_atom_xcart", "description":"Non-local pseudopotential energy",
"dtypeStr": "C", "superNames":["section_single_configuration_calculation"],
"repeats": true, "dtypeStr":"f"
"shape": [], },{
"superNames": [ "name":"x_abinit_energy_total",
"section_system" "description":"Total energy",
] "superNames":["section_single_configuration_calculation"],
}, { "dtypeStr":"f"
"description": "Total magnetisation.", },{
"name": "x_abinit_magnetisation", "name":"x_abinit_energy_xc",
"dtypeStr": "f", "description":"XC energy",
"shape": [], "superNames":["section_single_configuration_calculation"],
"superNames": [ "dtypeStr":"f"
"section_single_configuration_calculation" },{
] "name":"x_abinit_fermi_energy",
}, { "description":"Fermi energy.",
"description": "Fermi energy.", "superNames":["section_single_configuration_calculation"],
"name": "x_abinit_fermi_energy", "dtypeStr":"f"
"dtypeStr": "f", },{
"shape": [], "name":"x_abinit_geometry_optimization_converged",
"superNames": [ "description":"Determines whether a geometry optimization is converged.",
"section_single_configuration_calculation" "superNames":["x_abinit_section_dataset"],
] "dtypeStr":"C"
}, { },{
"description" : "Section describing the stress tensor", "name":"x_abinit_input_file",
"kindStr": "type_section", "description":"Input file name",
"name": "x_abinit_section_stress_tensor", "superNames":["section_run"],
"superNames": [ "dtypeStr":"C"
"section_single_configuration_calculation" },{
] "name":"x_abinit_input_files_root",
}, { "description":"Root for input files",
"description": "Determines whether a single configuration calculation is converged.", "superNames":["section_run"],
"name": "x_abinit_single_configuration_calculation_converged", "dtypeStr":"C"
"dtypeStr": "C", },{
"shape": [], "name":"x_abinit_kpt",
"superNames": [ "description":"The reduced coordinates of a k-point",
"section_single_configuration_calculation" "superNames":["section_eigenvalues"],
] "dtypeStr":"C",
}, { "repeats":true
"description": "Force acting on an atom at the end of a single configuration calculation", },{
"name": "x_abinit_atom_force", "name":"x_abinit_magnetisation",
"dtypeStr": "C", "description":"Total magnetisation.",
"repeats": true, "superNames":["section_single_configuration_calculation"],
"shape": [], "dtypeStr":"f"
"superNames": [ },{
"section_single_configuration_calculation" "name":"x_abinit_occupations",
] "description":"List of occupations on a given k-point",
}, { "superNames":["section_eigenvalues"],
"description": "Force acting on an atom at the end of the dataset", "dtypeStr":"C",
"name": "x_abinit_atom_force_final", "repeats":true
"dtypeStr": "C", },{
"repeats": true, "name":"x_abinit_output_file",
"shape": [], "description":"Output file name",
"superNames": [ "superNames":["section_run"],
"section_single_configuration_calculation" "dtypeStr":"C"
] },{
}, { "name":"x_abinit_output_files_root",
"description": "Kinetic energy", "description":"Root for output files",
"name": "x_abinit_energy_kinetic", "superNames":["section_run"],
"dtypeStr": "f", "dtypeStr":"C"
"shape": [], },{
"superNames": [ "name":"x_abinit_parallel_compilation",
"section_single_configuration_calculation" "description":"Parallel or sequential compilation",
] "superNames":["section_run"],
}, { "dtypeStr":"C"
"description": "Hartree energy", },{
"name": "x_abinit_energy_hartree", "name":"x_abinit_section_dataset_header",
"dtypeStr": "f", "kindStr":"type_section",
"shape": [], "description":"-",
"superNames": [ "superNames":["x_abinit_section_dataset"]
"section_single_configuration_calculation" },{
] "name":"x_abinit_section_stress_tensor",
}, { "kindStr":"type_section",
"description": "XC energy", "description":"Section describing the stress tensor",
"name": "x_abinit_energy_xc", "superNames":["section_single_configuration_calculation"]
"dtypeStr": "f", },{
"shape": [], "name":"x_abinit_section_var",
"superNames": [ "kindStr":"type_section",
"section_single_configuration_calculation" "description":"-",
] "superNames":["section_run"]
}, { },{
"description": "Ewald energy", "name":"x_abinit_single_configuration_calculation_converged",
"name": "x_abinit_energy_ewald", "description":"Determines whether a single configuration calculation is converged.",
"dtypeStr": "f", "superNames":["section_single_configuration_calculation"],
"shape": [], "dtypeStr":"C"
"superNames": [ },{
"section_single_configuration_calculation" "name":"x_abinit_start_date",
] "description":"Start date as string",
}, { "superNames":["section_run"],
"description": "Pseudopotential core energy", "dtypeStr":"C"
"name": "x_abinit_energy_psp_core", },{
"dtypeStr": "f", "name":"x_abinit_start_time",
"shape": [], "description":"Start time as string",
"superNames": [ "superNames":["section_run"],
"section_single_configuration_calculation" "dtypeStr":"C"
] },{
}, { "name":"x_abinit_stress_tensor_xx",
"description": "Local pseudopotential energy", "description":"xx component of the stress tensor",
"name": "x_abinit_energy_psp_local", "superNames":["x_abinit_section_stress_tensor"],
"dtypeStr": "f", "dtypeStr":"f"
"shape": [], },{
"superNames": [ "name":"x_abinit_stress_tensor_yx",
"section_single_configuration_calculation" "description":"yx component of the stress tensor",
] "superNames":["x_abinit_section_stress_tensor"],
}, { "dtypeStr":"f"
"description": "Non-local pseudopotential energy", },{
"name": "x_abinit_energy_psp_nonlocal", "name":"x_abinit_stress_tensor_yy",
"dtypeStr": "f", "description":"yy component of the stress tensor",
"shape": [], "superNames":["x_abinit_section_stress_tensor"],
"superNames": [ "dtypeStr":"f"
"section_single_configuration_calculation" },{
] "name":"x_abinit_stress_tensor_zx",
}, { "description":"zx component of the stress tensor",
"description": "Internal energy", "superNames":["x_abinit_section_stress_tensor"],
"name": "x_abinit_energy_internal", "dtypeStr":"f"
"dtypeStr": "f", },{
"shape": [], "name":"x_abinit_stress_tensor_zy",
"superNames": [ "description":"zy component of the stress tensor",
"section_single_configuration_calculation" "superNames":["x_abinit_section_stress_tensor"],
] "dtypeStr":"f"
}, { },{
"description": "-kT*entropy", "name":"x_abinit_stress_tensor_zz",
"name": "x_abinit_energy_ktentropy", "description":"zz component of the stress tensor",
"dtypeStr": "f", "superNames":["x_abinit_section_stress_tensor"],
"shape": [], "dtypeStr":"f"
"superNames": [ },{
"section_single_configuration_calculation" "name":"x_abinit_total_cpu_time",
] "description":"Total CPU time",
}, { "superNames":["section_run"],
"description": "Band energy", "dtypeStr":"f"
"name": "x_abinit_energy_band", },{
"dtypeStr": "f", "name":"x_abinit_total_wallclock_time",
"shape": [], "description":"Total wallclock time",
"superNames": [ "superNames":["section_run"],
"section_single_configuration_calculation" "dtypeStr":"f"
] },{
}, { "name":"x_abinit_vardtset",
"description": "Total energy", "description":"Variable dataset number",
"name": "x_abinit_energy_total", "superNames":["x_abinit_section_var"],
"dtypeStr": "f", "dtypeStr":"i",
"shape": [], "repeats":true
"superNames": [ },{
"section_single_configuration_calculation" "name":"x_abinit_varname",
] "description":"Variable name",
}, { "superNames":["x_abinit_section_var"],
"description": "The reduced coordinates of a k-point", "dtypeStr":"C",
"name": "x_abinit_kpt", "repeats":true
"dtypeStr": "C", },{
"repeats": true, "name":"x_abinit_vartruncation",
"shape": [], "description":"Variable truncation length",
"superNames": [ "superNames":["x_abinit_section_var"],
"section_eigenvalues" "dtypeStr":"C"
] },{
}, { "name":"x_abinit_varvalue",
"description": "A k-point weight", "description":"Variable value",
"name": "x_abinit_wtk", "superNames":["x_abinit_section_var"],
"dtypeStr": "C", "dtypeStr":"C",
"repeats": true, "repeats":true
"shape": [], },{
"superNames": [ "name":"x_abinit_vprim_1",
"section_eigenvalues" "description":"Primitive axis 1",
] "superNames":["x_abinit_section_dataset_header"],
}, { "dtypeStr":"C"
"description": "List of eigenvalues on a given k-point", },{
"name": "x_abinit_eigenvalues", "name":"x_abinit_vprim_2",
"dtypeStr": "C", "description":"Primitive axis 2",
"repeats": true, "superNames":["x_abinit_section_dataset_header"],
"shape": [], "dtypeStr":"C"
"superNames": [ },{
"section_eigenvalues" "name":"x_abinit_vprim_3",
] "description":"Primitive axis 3",
}, { "superNames":["x_abinit_section_dataset_header"],
"description": "List of occupations on a given k-point", "dtypeStr":"C"
"name": "x_abinit_occupations", },{
"dtypeStr": "C", "name":"x_abinit_wtk",
"repeats": true, "description":"A k-point weight",
"shape": [], "superNames":["section_eigenvalues"],
"superNames": [ "dtypeStr":"C",
"section_eigenvalues" "repeats":true
] }]
}, {
"description": "Dataset number",
"dtypeStr": "i",
"name": "x_abinit_dataset_number",
"repeats": true,
"shape": [],
"superNames": [
"x_abinit_section_dataset_header"
]
}, {
"description": "Primitive axis 1",
"name": "x_abinit_vprim_1",
"dtypeStr": "C",
"shape": [],
"superNames": [
"x_abinit_section_dataset_header"
]
}, {
"description": "Primitive axis 2",
"name": "x_abinit_vprim_2",
"dtypeStr": "C",
"shape": [],
"superNames": [
"x_abinit_section_dataset_header"
]
}, {
"description": "Primitive axis 3",
"name": "x_abinit_vprim_3",
"dtypeStr": "C",
"shape": [],
"superNames": [
"x_abinit_section_dataset_header"
]
}, {
"description": "Determines whether a geometry optimization is converged.",
"name": "x_abinit_geometry_optimization_converged",
"dtypeStr": "C",
"shape": [],
"superNames": [
"x_abinit_section_dataset"
]
}, {
"description": "Name of file where the eigenvalues were written to.",
"name": "x_abinit_eig_filename",
"dtypeStr": "C",
"shape": [],
"superNames": [
"x_abinit_section_dataset"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "x_abinit_section_dataset_header",
"superNames": [
"x_abinit_section_dataset"
]
}, {
"description": "xx component of the stress tensor",
"dtypeStr": "f",
"name": "x_abinit_stress_tensor_xx",
"shape": [],
"superNames": [
"x_abinit_section_stress_tensor"
]
}, {
"description": "yy component of the stress tensor",
"dtypeStr": "f",
"name": "x_abinit_stress_tensor_yy",
"shape": [],
"superNames": [
"x_abinit_section_stress_tensor"
]
}, {
"description": "zz component of the stress tensor",
"dtypeStr": "f",
"name": "x_abinit_stress_tensor_zz",
"shape": [],
"superNames": [
"x_abinit_section_stress_tensor"
]
}, {
"description": "zy component of the stress tensor",
"dtypeStr": "f",
"name": "x_abinit_stress_tensor_zy",
"shape": [],
"superNames": [
"x_abinit_section_stress_tensor"
]
}, {
"description": "zx component of the stress tensor",
"dtypeStr": "f",
"name": "x_abinit_stress_tensor_zx",
"shape": [],
"superNames": [
"x_abinit_section_stress_tensor"
]
}, {
"description": "yx component of the stress tensor",
"dtypeStr": "f",
"name": "x_abinit_stress_tensor_yx",
"shape": [],
"superNames": [
"x_abinit_section_stress_tensor"
]
}, {
"description": "Variable dataset number",
"dtypeStr": "i",
"name": "x_abinit_vardtset",
"repeats": true,
"shape": [],
"superNames": [
"x_abinit_section_var"
]
}, {
"description": "Variable name",
"dtypeStr": "C",
"name": "x_abinit_varname",
"repeats": true,
"shape": [],
"superNames": [
"x_abinit_section_var"
]
}, {
"description": "Variable value",
"dtypeStr": "C",
"name": "x_abinit_varvalue",
"repeats": true,
"shape": [],
"superNames": [