Commit e353342e authored by Rosendo Valero Montero's avatar Rosendo Valero Montero
Browse files

Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/nomad-meta-info

parents 5d8c1b82 1a28c84a
......@@ -12,12 +12,393 @@
"name": "x_gulp_patterson_group",
"shape": [],
"superNames": [ "section_system" ]
},{
}, {
"description": "Space group",
"dtypeStr": "C",
"name": "x_gulp_space_group",
"shape": [],
"superNames": [ "section_system" ]
}, {
"description": "Title of GULP calculation",
"dtypeStr": "C",
"name": "x_gulp_title",
"shape": [],
"superNames": [ "section_run" ]
}, {
"description": "GULP chemical formula",
"dtypeStr": "C",
"name": "x_gulp_formula",
"shape": [],
"superNames": [ "section_system" ]
}, {
"description": "Number of species in GULP",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "x_gulp_number_of_species",
"shape": [],
"superNames": [ "section_method" ]
}, {
"description": "Number of species in GULP",
"dtypeStr": "f",
"name": "x_gulp_species_charge",
"shape": [ "x_gulp_number_of_species" ],
"superNames": [ "section_method" ]
}, {
"description": "GULP calculation mode input variable",
"dtypeStr": "C",
"name": "x_gulp_main_keyword",
"shape": [],
"superNames": [ "x_gulp_section_main_keyword" ]
}, {
"description": "Section for GULP calculation mode input variable",
"kindStr": "type_section",
"name": "x_gulp_section_main_keyword",
"shape": [],
"repeats": true,
"superNames": [ "section_run" ]
}, {
"description": "Section for GULP force field specification",
"kindStr": "type_section",
"name": "x_gulp_section_forcefield",
"shape": [],
"repeats": true,
"superNames": [ "section_method" ]
}, {
"description": "GULP force field species 1",
"dtypeStr": "C",
"name": "x_gulp_forcefield_species_1",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP force field species 2",
"dtypeStr": "C",
"name": "x_gulp_forcefield_species_2",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP force field species 3",
"dtypeStr": "C",
"name": "x_gulp_forcefield_species_3",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP force field species 4",
"dtypeStr": "C",
"name": "x_gulp_forcefield_species_4",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP force field speciestype 1",
"dtypeStr": "C",
"name": "x_gulp_forcefield_speciestype_1",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP force field speciestype 2",
"dtypeStr": "C",
"name": "x_gulp_forcefield_speciestype_2",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP force field speciestype 3",
"dtypeStr": "C",
"name": "x_gulp_forcefield_speciestype_3",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP force field speciestype 4",
"dtypeStr": "C",
"name": "x_gulp_forcefield_speciestype_4",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP force field potential name",
"dtypeStr": "C",
"name": "x_gulp_forcefield_potential_name",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP force field parameter A",
"dtypeStr": "f",
"name": "x_gulp_forcefield_parameter_a",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP force field parameter B",
"dtypeStr": "f",
"name": "x_gulp_forcefield_parameter_b",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP force field parameter C",
"dtypeStr": "f",
"name": "x_gulp_forcefield_parameter_c",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP force field parameter D",
"dtypeStr": "f",
"name": "x_gulp_forcefield_parameter_d",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP force field cutoff min (can also be a string like 3Bond for some reason)",
"dtypeStr": "C",
"name": "x_gulp_forcefield_cutoff_min",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP force field cutoff max",
"dtypeStr": "f",
"name": "x_gulp_forcefield_cutoff_max",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP 3-body force field parameter 1",
"dtypeStr": "C",
"name": "x_gulp_forcefield_threebody_1",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP 3-body force field parameter 2",
"dtypeStr": "f",
"name": "x_gulp_forcefield_threebody_2",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP 3-body force field parameter 3",
"dtypeStr": "f",
"name": "x_gulp_forcefield_threebody_3",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP 3-body force field parameter theta",
"dtypeStr": "f",
"name": "x_gulp_forcefield_threebody_theta",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP 4-body force field parameter force constant",
"dtypeStr": "f",
"name": "x_gulp_forcefield_fourbody_force_constant",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP 4-body force field parameter sign",
"dtypeStr": "C",
"name": "x_gulp_forcefield_fourbody_sign",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP 4-body force field parameter phase",
"dtypeStr": "f",
"name": "x_gulp_forcefield_fourbody_phase",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP 4-body force field parameter phi0",
"dtypeStr": "f",
"name": "x_gulp_forcefield_fourbody_phi0",
"shape": [],
"superNames": [ "x_gulp_section_forcefield" ]
}, {
"description": "GULP energy term for attachment_energy",
"name": "x_gulp_energy_attachment_energy",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for attachment_energy_unit",
"name": "x_gulp_energy_attachment_energy_unit",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for bond_order_potentials",
"name": "x_gulp_energy_bond_order_potentials",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for brenner_potentials",
"name": "x_gulp_energy_brenner_potentials",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for bulk_energy",
"name": "x_gulp_energy_bulk_energy",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for dispersion_real_recip",
"name": "x_gulp_energy_dispersion_real_recip",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for electric_field_times_distance",
"name": "x_gulp_energy_electric_field_times_distance",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for energy_shift",
"name": "x_gulp_energy_energy_shift",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for four_body_potentials",
"name": "x_gulp_energy_four_body_potentials",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for improper_torsions",
"name": "x_gulp_energy_improper_torsions",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for interatomic_potentials",
"name": "x_gulp_energy_interatomic_potentials",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for many_body_potentials",
"name": "x_gulp_energy_many_body_potentials",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for monopole_monopole_real",
"name": "x_gulp_energy_monopole_monopole_real",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for monopole_monopole_recip",
"name": "x_gulp_energy_monopole_monopole_recip",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for monopole_monopole_total",
"name": "x_gulp_energy_monopole_monopole_total",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for neutralising_energy",
"name": "x_gulp_energy_neutralising_energy",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for non_primitive_unit_cell",
"name": "x_gulp_energy_non_primitive_unit_cell",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for out_of_plane_potentials",
"name": "x_gulp_energy_out_of_plane_potentials",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for primitive_unit_cell",
"name": "x_gulp_energy_primitive_unit_cell",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for reaxff_force_field",
"name": "x_gulp_energy_reaxff_force_field",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for region_1_2_interaction",
"name": "x_gulp_energy_region_1_2_interaction",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for region_2_2_interaction",
"name": "x_gulp_energy_region_2_2_interaction",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for self_energy_eem_qeq_sm",
"name": "x_gulp_energy_self_energy_eem_qeq_sm",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for sm_coulomb_correction",
"name": "x_gulp_energy_sm_coulomb_correction",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for solvation_energy",
"name": "x_gulp_energy_solvation_energy",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for three_body_potentials",
"name": "x_gulp_energy_three_body_potentials",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP energy term for total_lattice_energy",
"name": "x_gulp_energy_total_lattice_energy",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP molecular dynamics time",
"name": "x_gulp_md_time",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP molecular dynamics kinetic energy",
"name": "x_gulp_md_kinetic_energy",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP molecular dynamics potential energy",
"name": "x_gulp_md_potential_energy",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP molecular dynamics total energy",
"name": "x_gulp_md_total_energy",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP molecular dynamics temperature",
"name": "x_gulp_md_temperature",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "GULP molecular dynamics pressure",
"name": "x_gulp_md_pressure",
"superNames": [ "section_single_configuration_calculation" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "grrr",
"name": "x_gulp_cell_alpha",
......
{
"type": "nomad_meta_info_1_0",
"description": "meta info used by the molcas parser. All names are expected to start with x_molcas_",
"dependencies": [ {
"relativePath": "common.nomadmetainfo.json"
}, {
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": []
}
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