Commit b5531b47 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

removing old crystal metainfo

parent ec29b44a
{
"type": "nomad_meta_info_1_0",
"description": "meta info used by the Crystal parser, all names are expected to start with x_crystal_",
"dependencies": [ {
"relativePath": "common.nomadmetainfo.json"
}, {
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": [ {
"description": "Stores operating system related information related to the Crystal process.",
"kindStr": "type_section",
"name": "x_crystal_section_process",
"shape": [],
"superNames": [
]
}, {
"description": "Temporary type for storing date and time, in locale-dependent format.",
"dtypeStr": "C",
"name": "x_crystal_process_datetime",
"shape": [],
"superNames": [
"x_crystal_section_process"
]
}, {
"description": "Hostname where Crystal was run",
"dtypeStr": "C",
"name": "x_crystal_process_hn",
"shape": [],
"superNames": [
"x_crystal_section_process"
]
}, {
"description": "String describing the operating system where Crystal was run.",
"dtypeStr": "C",
"name": "x_crystal_process_os",
"shape": [],
"superNames": [
"x_crystal_section_process"
]
}, {
"description": "Username: who ran Crystal.",
"dtypeStr": "C",
"name": "x_crystal_process_user",
"shape": [],
"superNames": [
"x_crystal_section_process"
]
}, {
"description": "Output file name.",
"dtypeStr": "C",
"name": "x_crystal_process_output",
"shape": [],
"superNames": [
"x_crystal_section_process"
]
}, {
"description": "Input file name.",
"dtypeStr": "C",
"name": "x_crystal_process_input",
"shape": [],
"superNames": [
"x_crystal_section_process"
]
}, {
"description": "Temporary directory.",
"dtypeStr": "C",
"name": "x_crystal_process_tmpdir",
"shape": [],
"superNames": [
"x_crystal_section_process"
]
}, {
"description": "Crystal executable file name.",
"dtypeStr": "C",
"name": "x_crystal_process_exe",
"shape": [],
"superNames": [
"x_crystal_section_process"
]
}, {
"description": "Contains the input data for Crystal.",
"kindStr": "type_section",
"name": "x_crystal_section_input",
"shape": [],
"superNames": [
]
}, {
"description": "Input file title.",
"dtypeStr": "C",
"name": "x_crystal_input_title",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Geometry key: CRYSTAL / SLAB / POLYMER / HELIX / MOLECULE / EXTERNAL / DLVINPUT.",
"dtypeStr": "C",
"name": "x_crystal_input_geometry",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Spacegroup input format: 0:sequential number, 1:Hermann-Manguin.",
"dtypeStr": "i",
"name": "x_crystal_input_iflag",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Lattice parameters given in: 0: hexagonal, 1:rhombohedral.",
"dtypeStr": "i",
"name": "x_crystal_input_ifhr",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Setting of origin: 0: spacegroup, 1: standard, 2: specified in input.",
"dtypeStr": "i",
"name": "x_crystal_input_ifso",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Point group for molecules.",
"dtypeStr": "i",
"name": "x_crystal_input_pointgroup",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Rod group for polymers.",
"dtypeStr": "i",
"name": "x_crystal_input_rodgroup",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Slab group for slabs.",
"dtypeStr": "i",
"name": "x_crystal_input_slabgroup",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Spacegroup for crystals.",
"dtypeStr": "i",
"name": "x_crystal_input_spacegroup",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Spacegroup given in Hermann-Manguin notation.",
"dtypeStr": "C",
"name": "x_crystal_input_spacegroup_hm",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "A non-standard shift of origin in fractional coordinates.",
"dtypeStr": "f",
"name": "x_crystal_input_shift_of_origin",
"shape": [3],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Lattice parameters.",
"dtypeStr": "f",
"name": "x_crystal_input_lattice_parameters",
"shape": ["n"],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Number of non-equivalent atoms.",
"dtypeStr": "i",
"name": "x_crystal_input_number_of_atoms",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Non-equivalent atom.",
"kindStr": "type_section",
"name": "x_crystal_section_input_atom",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Atom proton number.",
"dtypeStr": "i",
"name": "x_crystal_input_atom_z",
"shape": [],
"superNames": [
"x_crystal_section_input_atom"
]
}, {
"description": "Atom coordinates.",
"dtypeStr": "f",
"name": "x_crystal_input_atom_position",
"shape": [3],
"superNames": [
"x_crystal_section_input_atom"
]
}, {
"description": "Freqcalc intens.",
"dtypeStr": "b",
"name": "x_crystal_input_intens",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Freqcalc dielectric tensor.",
"dtypeStr": "f",
"name": "x_crystal_input_dielectric_tensor",
"shape": [3,3],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Basis set for an atom.",
"kindStr": "type_section",
"name": "x_crystal_section_input_basis",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Atom proton number.",
"dtypeStr": "i",
"name": "x_crystal_input_basis_z",
"shape": [],
"superNames": [
"x_crystal_section_input_basis"
]
}, {
"description": "Atom number of shells.",
"dtypeStr": "i",
"name": "x_crystal_input_basis_number_of_shells",
"shape": [],
"superNames": [
"x_crystal_section_input_basis"
]
}, {
"description": "Atom shell in basis set.",
"kindStr": "type_section",
"name": "x_crystal_section_input_basis_shell",
"shape": [],
"superNames": [
"x_crystal_section_input_basis"
]
}, {
"description": "Atom shell type.",
"dtypeStr": "i",
"name": "x_crystal_input_basis_shell_type",
"shape": [],
"superNames": [
"x_crystal_section_input_basis_shell"
]
}, {
"description": "Atom shell l-value.",
"dtypeStr": "i",
"name": "x_crystal_input_basis_shell_l",
"shape": [],
"superNames": [
"x_crystal_section_input_basis_shell"
]
}, {
"description": "Atom shell number of primitives.",
"dtypeStr": "i",
"name": "x_crystal_input_basis_shell_number_of_primitives",
"shape": [],
"superNames": [
"x_crystal_section_input_basis_shell"
]
}, {
"description": "Atom shell total charge.",
"dtypeStr": "f",
"name": "x_crystal_input_basis_shell_charge",
"shape": [],
"superNames": [
"x_crystal_section_input_basis_shell"
]
}, {
"description": "Atom shell scale factor.",
"dtypeStr": "f",
"name": "x_crystal_input_basis_shell_scale",
"shape": [],
"superNames": [
"x_crystal_section_input_basis_shell"
]
}, {
"description": "Atom shell gaussian primitive.",
"kindStr": "type_section",
"name": "x_crystal_section_input_basis_shell_primitive",
"shape": [],
"superNames": [
"x_crystal_section_input_basis_shell"
]
}, {
"description": "Gaussian primitive: exponent.",
"dtypeStr": "f",
"name": "x_crystal_input_basis_shell_primitive_exp",
"shape": [],
"superNames": [
"x_crystal_section_input_basis_shell_primitive"
]
}, {
"description": "Gaussian primitive: coefficient.",
"dtypeStr": "f",
"name": "x_crystal_input_basis_shell_primitive_coefficient",
"shape": [],
"superNames": [
"x_crystal_section_input_basis_shell_primitive"
]
}, {
"description": "Gaussian primitive: coefficient for s (in sp shell).",
"dtypeStr": "f",
"name": "x_crystal_input_basis_shell_primitive_coefficient_s",
"shape": [],
"superNames": [
"x_crystal_section_input_basis_shell_primitive"
]
}, {
"description": "Gaussian primitive: coefficient for p (in sp shell).",
"dtypeStr": "f",
"name": "x_crystal_input_basis_shell_primitive_coefficient_p",
"shape": [],
"superNames": [
"x_crystal_section_input_basis_shell_primitive"
]
}, {
"description": "Shrink factors.",
"dtypeStr": "i",
"name": "x_crystal_input_shrink",
"shape": [2],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Flag for Mulliken population analysis.",
"dtypeStr": "b",
"name": "x_crystal_input_ppan",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Temporary storage for parsing a keyword.",
"dtypeStr": "C",
"name": "x_crystal_input_keyword",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Temporary storage for parsing a line of numbers.",
"dtypeStr": "f",
"name": "x_crystal_input_value1",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Temporary storage for parsing a line of numbers.",
"dtypeStr": "f",
"name": "x_crystal_input_value2",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Temporary storage for parsing a line of numbers.",
"dtypeStr": "f",
"name": "x_crystal_input_value3",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Temporary storage for parsing a line of numbers.",
"dtypeStr": "f",
"name": "x_crystal_input_value4",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Temporary storage for parsing a line of numbers.",
"dtypeStr": "f",
"name": "x_crystal_input_value5",
"shape": [],
"superNames": [
"x_crystal_section_input"
]
}, {
"description": "Contains crystal version information and other information obtained from the first asterix header in the Crystal output file.",
"kindStr": "type_section",
"name": "x_crystal_section_header",
"shape": [],
"superNames": [
]
}, {
"description": "Major version number of Crystal.",
"dtypeStr": "C",
"name": "x_crystal_header_version",
"shape": [],
"superNames": [
"x_crystal_section_header"
]
}, {
"description": "Distribution describer.",
"dtypeStr": "C",
"name": "x_crystal_header_distribution",
"shape": [],
"superNames": [
"x_crystal_section_header"
]
}, {
"description": "Minor version number of Crystal.",
"dtypeStr": "C",
"name": "x_crystal_header_minor",
"shape": [],
"superNames": [
"x_crystal_section_header"
]
}, {
"description": "Date of the Crystal version.",
"dtypeStr": "C",
"name": "x_crystal_header_date",
"shape": [],
"superNames": [
"x_crystal_section_header"
]
}, {
"description": "URL given in the header.",
"dtypeStr": "C",
"name": "x_crystal_header_url",
"shape": [],
"superNames": [
"x_crystal_section_header"
]
}, {
"description": "Contains information about the starting conditions for this run.",
"kindStr": "type_section",
"name": "x_crystal_section_startinformation",
"superNames": [
"program_info"
]
}, {
"description": "The date when this run was started.",
"dtypeStr": "C",
"name": "x_crystal_run_start_date",
"shape": [],
"superNames": [
"x_crystal_section_startinformation"
]
}, {
"description": "The time when this run was started.",
"dtypeStr": "C",
"name": "x_crystal_run_start_time",
"shape": [],
"superNames": [
"x_crystal_section_startinformation"
]
}, {
"description": "Contains information about the software version used for this run.",
"kindStr": "type_section",
"name": "x_crystal_section_programinformation",
"superNames": [
"program_info"
]
}, {
"description": "Minor version number.",
"dtypeStr": "C",
"name": "x_crystal_version_minor",
"shape": [],
"superNames": [
"x_crystal_section_programinformation"
]
}, {
"description": "Crystal spacegroup string resembling Hermann–Mauguin notation.",
"dtypeStr": "C",
"name": "x_crystal_spacegroup",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "System dimensionality.",
"dtypeStr": "i",
"name": "x_crystal_dimensionality",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Simulation cell volume, in cubic angstroms.",
"dtypeStr": "f",
"name": "x_crystal_volume",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Density g/cm3.",
"dtypeStr": "f",
"name": "x_crystal_density",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Conversion factor Bohr as Angstroms, used by Crystal.",
"dtypeStr": "f",
"name": "x_crystal_bohr_angstrom",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Lattice parameters in angstroms and angles.",
"dtypeStr": "f",
"name": "x_crystal_lattice_parameters",
"shape": [6],
"superNames": [
"section_system"
]
}]
}
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