Commit 777ae81b authored by Martina Stella's avatar Martina Stella
Browse files

merging from previous push

Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/nomad-meta-info
parents be7e84ef 54e8687c
......@@ -11,7 +11,7 @@
"name": "cp2k_section_dbcsr",
"kindStr": "type_section",
"superNames": [
"section_run"
"settings_run"
]
}, {
"description": "Contains information about the starting conditions for this run.",
......@@ -52,34 +52,66 @@
"cp2k_section_programinformation"
]
}, {
"description": "Information about the cell used in the simulation.",
"description": "Information about the ancillary files that are taken as input or that are output by this calculation.",
"kindStr": "type_section",
"name": "cp2k_section_cell",
"name": "cp2k_section_filenames",
"superNames": [
"section_run"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "cp2k_section_functional",
"description": "The name of the CP2K input file that produced this calculation.",
"dtypeStr": "C",
"name": "cp2k_input_filename",
"shape": [],
"superNames": [
"section_run"
"cp2k_section_filenames"
]
}, {
"description": "-",
"description": "The name of the basis set file.",
"dtypeStr": "C",
"repeats": true,
"name": "cp2k_functional_name",
"name": "cp2k_basis_set_filename",
"shape": [],
"superNames": [
"cp2k_section_filenames"
]
}, {
"description": "The name of the geminal file.",
"dtypeStr": "C",
"name": "cp2k_geminal_filename",
"shape": [],
"superNames": [
"cp2k_section_filenames"
]
}, {
"description": "The name of the potential file.",
"dtypeStr": "C",
"name": "cp2k_potential_filename",
"shape": [],
"superNames": [
"cp2k_section_functional"
"cp2k_section_filenames"
]
}, {
"description": "The name of the MM potential file.",
"dtypeStr": "C",
"name": "cp2k_mm_potential_filename",
"shape": [],
"superNames": [
"cp2k_section_filenames"
]
}, {
"description": "The name of the coordinate file.",
"dtypeStr": "C",
"name": "cp2k_coordinate_filename",
"shape": [],
"superNames": [
"cp2k_section_filenames"
]
}, {
"description": "The total number of different entities in the calculation.",
"kindStr": "type_section",
"name": "cp2k_section_total_numbers",
"superNames": [
"section_run"
"section_system_description"
]
}, {
"description": "The number of shell sets in the calculation.",
......@@ -89,13 +121,6 @@
"superNames": [
"cp2k_section_total_numbers"
]
}, {
"description": "Information about the atoms in a Quickstep calculation.",
"kindStr": "type_section",
"name": "cp2k_section_quickstep_atom_information",
"superNames": [
"section_run"
]
}, {
"description": "Section grouping together the quantities calculated during an MD.",
"kindStr": "type_section",
......
......@@ -459,13 +459,22 @@
"fhi_aims_controlInOut_method"
]
}, {
"description": "-",
"dtypeStr": "C",
"name": "fhi_aims_controlInOut_basis_func_type",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_basis_func"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlInOut_basis_func_eff_charge",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
"fhi_aims_section_controlInOut_basis_func"
]
}, {
"description": "-",
......@@ -474,7 +483,7 @@
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
"fhi_aims_section_controlInOut_basis_func"
],
"units": "m**-2"
}, {
......@@ -484,7 +493,7 @@
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
"fhi_aims_section_controlInOut_basis_func"
]
}, {
"description": "-",
......@@ -493,7 +502,7 @@
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
"fhi_aims_section_controlInOut_basis_func"
]
}, {
"description": "-",
......@@ -502,7 +511,7 @@
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
"fhi_aims_section_controlInOut_basis_func"
]
}, {
"description": "-",
......@@ -511,7 +520,7 @@
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
"fhi_aims_section_controlInOut_basis_func"
]
}, {
"description": "-",
......@@ -520,7 +529,7 @@
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
"fhi_aims_section_controlInOut_basis_func"
]
}, {
"description": "-",
......@@ -529,7 +538,7 @@
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
"fhi_aims_section_controlInOut_basis_func"
]
}, {
"description": "-",
......@@ -538,7 +547,7 @@
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
"fhi_aims_section_controlInOut_basis_func"
],
"units": "m**-2"
}, {
......@@ -548,16 +557,7 @@
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
}, {
"description": "-",
"dtypeStr": "C",
"name": "fhi_aims_controlInOut_basis_func_type",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
"fhi_aims_section_controlInOut_basis_func"
]
}, {
"description": "-",
......@@ -1146,6 +1146,136 @@
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "fhi_aims_section_vdW_TS",
"repeats": true,
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
}, {
"description": "-",
"dtypeStr": "C",
"name": "fhi_aims_atom_type_vdW",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_vdW_TS"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_hirschfeld_charge",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_vdW_TS"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_free_atom_volume",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_vdW_TS"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_hirschfeld_volume",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_vdW_TS"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_vdW_energy_corr_TS",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_vdW_TS"
],
"units": "J"
}, {
"description": "scGW total energy at each iteration calculated using the Galitskii-Migdal formula",
"dtypeStr": "f",
"name": "fhi_aims_scgw_galitskii_migdal_total_energy",
"repeats": true,
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "scGW kinetic energy at each iteration",
"dtypeStr": "f",
"name": "fhi_aims_scgw_kinetic_energy",
"repeats": true,
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "scGW sum of eigenvalues calculated from the trace over the Hamiltonian times the Greens function matrices",
"dtypeStr": "f",
"name": "fhi_aims_scgw_hartree_energy_sum_eigenvalues_scf_iteration",
"repeats": true,
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "scGW correlation energy at each iteration",
"dtypeStr": "f",
"name": "fhi_aims_energy_scgw_correlation_energy",
"repeats": true,
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "scGW single particle energy at each iteration",
"dtypeStr": "f",
"name": "fhi_aims_single_particle_energy",
"repeats": true,
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "The RPA correlation energy calculated from the Green's functions of the scGW at each iteration",
"dtypeStr": "f",
"name": "fhi_aims_scgw_rpa_correlation_energy",
"repeats": true,
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Fit acccuracy for the Fast-Fourier Transforms necessary in the scGW formalism",
"dtypeStr": "f",
"name": "fhi_aims_poles_fit_accuracy",
"repeats": true,
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
]
}, {
"description": "Section collecting the information on a density of states (DOS) evaluation. We need this extra section since we have to ensure that the parsed dos belongs to the last relaxation/MD step. We know this for sure only if section_run is closed. Therefore, this section belongs to section_run.",
"kindStr": "type_section",
......
{
"type": "nomad_meta_info_1_0",
"description": "meta info used by the Vasp parser, all names are expected to start with vasp_",
"dependencies": [ {
"relativePath": "common.nomadmetainfo.json"
}, {
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": [ ]
}
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