using metaInfoTool cascade...

parent f459e98b
{
"type": "nomad_meta_info_1_0",
"description": "meta info used by the ABINIT parser, all names are expected to start with x_abinit_",
"dependencies": [ {
"relativePath": "common.nomadmetainfo.json"
}, {
"relativePath": "abinit_autogenerated.nomadmetainfo.json"
}],
"metaInfos": [ {
"description": "Parallel or sequential compilation",
"dtypeStr": "C",
"name": "x_abinit_parallel_compilation",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Start date as string",
"dtypeStr": "C",
"name": "x_abinit_start_date",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Start time as string",
"dtypeStr": "C",
"name": "x_abinit_start_time",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Input file name",
"dtypeStr": "C",
"name": "x_abinit_input_file",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Output file name",
"dtypeStr": "C",
"name": "x_abinit_output_file",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Root for input files",
"dtypeStr": "C",
"name": "x_abinit_input_files_root",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Root for output files",
"dtypeStr": "C",
"name": "x_abinit_output_files_root",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Total CPU time",
"dtypeStr": "f",
"name": "x_abinit_total_cpu_time",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Total wallclock time",
"name": "x_abinit_total_wallclock_time",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Message that the calculation was completed",
"name": "x_abinit_completed",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Cartesian coordinates of an atom at the end of the dataset",
"name": "x_abinit_atom_xcart_final",
"dtypeStr": "C",
"repeats": true,
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Cartesian coordinates of an atom at the end of a single configuration calculation",
"name": "x_abinit_atom_xcart",
"dtypeStr": "C",
"repeats": true,
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Total magnetisation.",
"name": "x_abinit_magnetisation",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Fermi energy.",
"name": "x_abinit_fermi_energy",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description" : "Section describing the stress tensor",
"kindStr": "type_section",
"name": "x_abinit_section_stress_tensor",
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Determines whether a single configuration calculation is converged.",
"name": "x_abinit_single_configuration_calculation_converged",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Force acting on an atom at the end of a single configuration calculation",
"name": "x_abinit_atom_force",
"dtypeStr": "C",
"repeats": true,
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Force acting on an atom at the end of the dataset",
"name": "x_abinit_atom_force_final",
"dtypeStr": "C",
"repeats": true,
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Kinetic energy",
"name": "x_abinit_energy_kinetic",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Hartree energy",
"name": "x_abinit_energy_hartree",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "XC energy",
"name": "x_abinit_energy_xc",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Ewald energy",
"name": "x_abinit_energy_ewald",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Pseudopotential core energy",
"name": "x_abinit_energy_psp_core",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Local pseudopotential energy",
"name": "x_abinit_energy_psp_local",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Non-local pseudopotential energy",
"name": "x_abinit_energy_psp_nonlocal",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Internal energy",
"name": "x_abinit_energy_internal",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "-kT*entropy",
"name": "x_abinit_energy_ktentropy",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Band energy",
"name": "x_abinit_energy_band",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Total energy",
"name": "x_abinit_energy_total",
"dtypeStr": "f",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "The reduced coordinates of a k-point",
"name": "x_abinit_kpt",
"dtypeStr": "C",
"repeats": true,
"shape": [],
"superNames": [
"section_eigenvalues"
]
}, {
"description": "A k-point weight",
"name": "x_abinit_wtk",
"dtypeStr": "C",
"repeats": true,
"shape": [],
"superNames": [
"section_eigenvalues"
]
}, {
"description": "List of eigenvalues on a given k-point",
"name": "x_abinit_eigenvalues",
"dtypeStr": "C",
"repeats": true,
"shape": [],
"superNames": [
"section_eigenvalues"
]
}, {
"description": "List of occupations on a given k-point",
"name": "x_abinit_occupations",
"dtypeStr": "C",
"repeats": true,
"shape": [],
"superNames": [
"section_eigenvalues"
]
}, {
"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": [
"x_abinit_section_var"
]
}, {
"description": "Variable truncation length",
"dtypeStr": "C",
"name": "x_abinit_vartruncation",
"shape": [],
"superNames": [
"x_abinit_section_var"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "x_abinit_section_var",
"superNames": [
"section_run"
]
}
]
"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"]
},{