Skip to content
Snippets Groups Projects
Commit 107e20f9 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

first version (very preliminary) of the metadata

parents
No related branches found
Tags 0.0.0
No related merge requests found
Hide whitespace changes
Inline Side-by-side
nomad_meta_info/common.nomadmetainfo.json 0 → 100644
+ 2143
− 0
View file @ 107e20f9
{
"type": "nomad_meta_info_1_0",
"description": "common meta info, not specific to any code",
"metaInfos": [
{
"name": "Run",
"kindStr": "SectionType",
"description": "Every run represents a single call of a program. What exactly is contained in a run depends on the run type and the program.",
"superNames": []
}, {
"name": "Method",
"kindStr": "SectionType",
"description": "Every Method section contains the various parameters that define the theory used and he approximationsdone (convergence thresholds,...)",
"superNames": ["Run"]
}, {
"description": "Every SystemDescription section contains the properties required to describe the Physical system simulated: the given atomic configuration, if relevant the periodic cell, extenal potentials,...",
"kindStr": "SectionType",
"name": "SystemDescription",
"superNames": ["Run"]
}, {
"description": "Every SinglePointEvaluation section contains the values computated or evaluated during a single point evaluation.",
"kindStr": "SectionType",
"name": "SinglePointEvaluation",
"superNames": ["Method", "SystemDescription"]
}, {
"description": "Some energy value",
"kindStr": "AbstractDocumentContentType",
"name": "Energy",
"shape": [],
"superNames": []
}, {
"description": "An energy component of the non final, non converged energy",
"kindStr": "AbstractDocumentContentType",
"name": "PartialEnergyComponent",
"shape": [],
"superNames": [
"Energy",
"SinglePointEvaluation"
]
}, {
"description": "Information on the scf procedure",
"kindStr": "AbstractDocumentContentType",
"name": "ScfInfo",
"repeats": true,
"shape": [],
"superNames": [
"SinglePointEvaluation"
]
}, {
"description": "Every ScfIteration section represents an scf iteration",
"kindStr": "SectionType",
"name": "ScfIteration",
"repeats": true,
"shape": [],
"superNames": [
"ScfInfo", "SinglePointEvaluation"
]
}, {
"description": "xc potential energy during the SCF cycle (not converged)",
"dtypeStr": "f",
"name": "xcPotentialEnergyScfIter",
"repeats": false,
"shape": [],
"superNames": [
"ScfIteration",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "xc potrntial energy at the beginning of the scf",
"dtypeStr": "f",
"name": "xcPotentialEnergyScf0",
"repeats": false,
"shape": [],
"superNames": [
"ScfInfo",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "xc energy during the scf iterations",
"dtypeStr": "f",
"name": "xcEnergyScfIter",
"repeats": false,
"shape": [],
"superNames": [
"ScfIteration",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "xc enrergy at the first iteration",
"dtypeStr": "f",
"name": "xcEnergyScf0",
"repeats": false,
"shape": [],
"superNames": [
"ScfInfo",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "parameters that control the simulation",
"kindStr": "AbstractDocumentContentType",
"name": "SimulationParameters",
"repeats": false,
"shape": [],
"superNames": []
}, {
"description": "exchange correlation functional realted information",
"kindStr": "AbstractDocumentContentType",
"name": "Xc-functional",
"repeats": false,
"shape": [],
"superNames": [
"SimulationParameters"
]
}, {
"description": "exchange correlation functional in short form",
"name": "xc-functional-code",
"repeats": false,
"shape": [],
"superNames": [
"Xc-functional"
]
}, {
"description": "An energy component of the final, converged energy",
"kindStr": "AbstractDocumentContentType",
"name": "EnergyComponent",
"repeats": false,
"shape": [],
"superNames": [
"PartialEnergyComponent"
]
}, {
"description": "exchange part of the lda xc functional using the self consistent density of the target functional[correct???]",
"dtypeStr": "f",
"kindStr": "DocumentContentType",
"name": "xEnergyLda",
"repeats": false,
"shape": [],
"superNames": [
"SinglePointEvaluation",
"EnergyComponent"
],
"units": "J"
}, {
"description": "Converged exchange part of the dft xc functional",
"dtypeStr": "f",
"kindStr": "DocumentContentType",
"name": "xEnergyDft",
"repeats": false,
"shape": [],
"superNames": [
"SinglePointEvaluation",
"EnergyComponent"
],
"units": "J"
}, {
"description": "Converged van der Waals energy",
"dtypeStr": "f",
"kindStr": "DocumentContentType",
"name": "vanDerWaalsEnergy",
"repeats": false,
"shape": [],
"superNames": [
"SinglePointEvaluation",
"PartialEnergyComponent"
]
}, {
"description": "Converged van der Waals energy using the Tkatchenko Scheffler method",
"dtypeStr": "f",
"kindStr": "DocumentContentType",
"name": "vanDerWaalsEnergyTS",
"repeats": false,
"shape": [],
"superNames": [
"vanDerWaalsEnergy"
]
}, {
"description": "Total energy per atom extrapolated for T=0 during scf itarations",
"dtypeStr": "f",
"name": "totalEnergyT0PerAtomScfIter",
"repeats": false,
"shape": [],
"superNames": [
"ScfIteration",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "Total energy per atom extapolated for T=0 at the first Scf iteration.",
"dtypeStr": "f",
"name": "totalEnergyT0PerAtomScf0",
"repeats": false,
"shape": [],
"superNames": [
"ScfInfo",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "Some estimate of the error of the non coverged value",
"kindStr": "AbstractDocumentContentType",
"name": "PartialErrorEstimate",
"repeats": false,
"shape": [],
"superNames": []
}, {
"description": "Change of total energy during an scf iteration",
"dtypeStr": "f",
"name": "totalEnergyChangeScfIter",
"repeats": false,
"shape": [],
"superNames": [
"ScfIteration",
"PartialErrorEstimate"
],
"units": "J"
}, {
"description": "A total energy that is not yet converged",
"kindStr": "AbstractDocumentContentType",
"name": "PartialTotalEnergy",
"repeats": false,
"shape": [],
"superNames": [
"PartialEnergyComponent"
]
}, {
"description": "A partial (non final, non converged) energy at DFT (or HartreeFock) level",
"kindStr": "AbstractDocumentContentType",
"name": "PartialDftEnergy",
"repeats": false,
"shape": [],
"superNames": [
"PartialTotalEnergy"
]
}, {
"description": "Total dft energy extrapolated for T=0 during the scf iterations",
"dtypeStr": "f",
"name": "totalDftEnergyT0ScfIter",
"repeats": false,
"shape": [],
"superNames": [
"ScfIteration",
"PartialDftEnergy"
],
"units": "J"
}, {
"description": "Total dft energy estrapolated for T=0 at the first scf iteration",
"dtypeStr": "f",
"name": "totalDftEnergyT0Scf0",
"repeats": false,
"shape": [],
"superNames": [
"ScfInfo",
"PartialDftEnergy"
],
"units": "J"
}, {
"description": "Some form of final, converged total energy",
"kindStr": "AbstractDocumentContentType",
"name": "TotalEnergy",
"repeats": false,
"shape": [],
"superNames": [
"PartialTotalEnergy"
]
}, {
"description": "A total (final, converged) energy at DFT (or HartreeFock) level",
"kindStr": "AbstractDocumentContentType",
"name": "DftEnergy",
"repeats": false,
"shape": [],
"superNames": [
"PartialDftEnergy",
"TotalEnergy"
]
}, {
"description": "Converged dft energy with T0 correction",
"dtypeStr": "f",
"kindStr": "DocumentContentType",
"name": "totalDftEnergyT0",
"repeats": false,
"shape": [],
"superNames": [
"SinglePointEvaluation",
"DftEnergy"
],
"units": "J"
}, {
"description": "Total dft potential energy during the scf iterations.",
"dtypeStr": "f",
"name": "totalDftEnergyScfIter",
"repeats": false,
"shape": [],
"superNames": [
"ScfIteration",
"PartialDftEnergy"
],
"units": "J"
}, {
"description": "Total dft energy at the first scf energy",
"dtypeStr": "f",
"name": "totalDftEnergyScf0",
"repeats": false,
"shape": [],
"superNames": [
"ScfInfo",
"PartialDftEnergy"
],
"units": "J"
}, {
"description": "Converged total dft energy",
"dtypeStr": "f",
"kindStr": "DocumentContentType",
"name": "totalDftEnergy",
"repeats": false,
"shape": [],
"superNames": [
"SinglePointEvaluation",
"DftEnergy"
],
"units": "J"
}, {
"description": "Information on the run which *in theory* should have no influence on the results",
"kindStr": "AbstractDocumentContentType",
"name": "AccessoryRunInfo",
"repeats": false,
"shape": [],
"superNames": []
}, {
"description": "Information on date, and timings",
"kindStr": "AbstractDocumentContentType",
"name": "TimeInfo",
"repeats": false,
"shape": [],
"superNames": [
"AccessoryRunInfo"
]
}, {
"description": "Internal wall clock time zero",
"name": "t0Wall",
"repeats": false,
"shape": [],
"superNames": [
"TimeInfo"
],
"units": "s"
}, {
"description": "Time zero on CPU 1",
"name": "t0Cpu1",
"repeats": false,
"shape": [],
"superNames": [
"TimeInfo"
],
"units": "s"
}, {
"description": "Sum of the eigenvalues per atom during the scf iterations.",
"dtypeStr": "f",
"name": "sumEigenvaluesPerAtomScfIter",
"repeats": false,
"shape": [],
"superNames": [
"ScfIteration",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "Sum of the eigenvalues per atom at the fist scf iteration",
"dtypeStr": "f",
"name": "sumEigenvaluesPerAtomScf0",
"repeats": false,
"shape": [],
"superNames": [
"ScfInfo",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "Change of the sum of the eigenvalues during an scf iteration",
"dtypeStr": "f",
"name": "sumEigChangerScfIter",
"repeats": false,
"shape": [],
"superNames": [
"ScfIteration",
"PartialErrorEstimate"
],
"units": "J"
}, {
"description": "Starting time of the scf procedure",
"dtypeStr": "C",
"name": "startTimeScfIter",
"repeats": false,
"shape": [],
"superNames": [
"ScfIteration"
]
}, {
"description": "Starting time of the scf procedure",
"dtypeStr": "C",
"name": "startTimeScf0",
"repeats": false,
"shape": [],
"superNames": [
"ScfInfo"
]
}, {
"description": "Starting date of the scf procedure",
"dtypeStr": "C",
"name": "startDateScfIter",
"repeats": false,
"shape": [],
"superNames": [
"ScfIteration"
]
}, {
"description": "Starting date of the scf procedure",
"dtypeStr": "C",
"name": "startDateScf0",
"repeats": false,
"shape": [],
"superNames": [
"ScfInfo"
]
}, {
"description": "values of the control.in file",
"kindStr": "AbstractDocumentContentType",
"name": "ControlInValues",
"repeats": false,
"shape": [],
"superNames": [
"SimulationParameters"
]
}, {
"description": "control.in keys that were unknown to the normalization script",
"kindStr": "AbstractDocumentContentType",
"name": "UnknownControlInKeys",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "parameters of one particle kind",
"kindStr": "AbstractDocumentContentType",
"name": "ParticleKindParameters",
"repeats": true,
"shape": [],
"superNames": [
"SimulationParameters"
]
}, {
"description": "Auto generated property for unhandled species key radial_multiplier",
"name": "species_radial_multiplier",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters",
"UnknownControlInKeys"
]
}, {
"description": "Auto generated property for unhandled species key radial_base",
"name": "species_radial_base",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters",
"UnknownControlInKeys"
]
}, {
"description": "Auto generated property for unhandled species key l_hartree",
"name": "species_l_hartree",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters",
"UnknownControlInKeys"
]
}, {
"description": "Auto generated property for unhandled species key cut_pot",
"name": "species_cut_pot",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters",
"UnknownControlInKeys"
]
}, {
"description": "Auto generated property for unhandled species key basis_dep_cutoff",
"name": "species_basis_dep_cutoff",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters",
"UnknownControlInKeys"
]
}, {
"description": "The number of this iteration",
"dtypeStr": "i",
"name": "scfIterationNr",
"repeats": false,
"shape": [],
"superNames": [
"ScfIteration"
]
}, {
"description": "Information on the program that generated the data",
"kindStr": "AbstractDocumentContentType",
"name": "ProgramInfo",
"repeats": false,
"shape": [],
"superNames": []
}, {
"description": "Version of the program that was used",
"name": "programVersion",
"repeats": false,
"shape": [],
"superNames": [
"ProgramInfo"
]
}, {
"description": "Name of the program that generated the data",
"name": "programName",
"repeats": false,
"shape": [],
"superNames": [
"ProgramInfo"
]
}, {
"description": "Time of execution of the program",
"name": "programExecutionTime",
"repeats": true,
"shape": [],
"superNames": [
"TimeInfo"
]
}, {
"description": "Date of execution of the program",
"name": "programExecutionDate",
"repeats": true,
"shape": [],
"superNames": [
"TimeInfo"
]
}, {
"description": "Time the program was compiled",
"name": "programCompilationTime",
"repeats": false,
"shape": [],
"superNames": [
"ProgramInfo"
]
}, {
"description": "Host on which the program was compiled",
"name": "programCompilationHost",
"repeats": false,
"shape": [],
"superNames": [
"ProgramInfo"
]
}, {
"description": "Date the program was compiled",
"name": "programCompilationDate",
"repeats": false,
"shape": [],
"superNames": [
"ProgramInfo"
]
}, {
"description": "post hartree fock method used",
"name": "postHfMethod",
"repeats": false,
"shape": [],
"superNames": [
"SimulationParameters"
]
}, {
"description": "Properties actually defining the current configuration",
"kindStr": "AbstractDocumentContentType",
"name": "CoreConfiguration",
"repeats": false,
"shape": [],
"superNames": [
"SystemDescription"
]
}, {
"description": "Which of the basis vectors use periodic boundary conditions.\n A value is valid from the definition point for all subsequent values until redefined\n (i.e. if not changing it can be defined just once at the beginning).",
"dtypeStr": "b",
"name": "periodicDimensions",
"repeats": true,
"shape": [],
"superNames": [
"CoreConfiguration"
]
}, {
"description": "Positions of the particles (this defines a configuration and is required).",
"dtypeStr": "f",
"name": "particlePositions",
"repeats": true,
"shape": [],
"superNames": [
"CoreConfiguration"
],
"units": "Bohr"
}, {
"description": "Names of the kinds (species) in a configuration.\n A value is valid from the definition point for all subsequent values until redefined\n (i.e. if not changing it can be defined just once at the beginning).",
"dtypeStr": "C",
"name": "particleKindNames",
"repeats": true,
"shape": [],
"superNames": [
"CoreConfiguration"
]
}, {
"description": "Name (identifier) of one particle kind",
"name": "particleKindName",
"repeats": false,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "Information on the parallelzation of the program",
"kindStr": "AbstractDocumentContentType",
"name": "ParallelizationInfo",
"repeats": false,
"shape": [],
"superNames": [
"AccessoryRunInfo"
]
}, {
"description": "Hosts that did run this simulation",
"name": "parallelTasksAssignement",
"repeats": false,
"shape": [],
"superNames": [
"ParallelizationInfo"
]
}, {
"description": "values of the geometry.in file",
"kindStr": "AbstractDocumentContentType",
"name": "GeometryInValues",
"repeats": false,
"shape": [],
"superNames": [
"SimulationParameters"
]
}, {
"description": "Property for key rrs_pbc_lattice_vector of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"name": "outGeometryIn_rrs_pbc_lattice_vector",
"repeats": false,
"shape": [],
"superNames": [
"GeometryInValues"
]
}, {
"description": "Property for key multipole of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"name": "outGeometryIn_multipole",
"repeats": true,
"shape": [],
"superNames": [
"GeometryInValues"
]
}, {
"description": "Property for key lattice_vector of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"name": "outGeometryIn_lattice_vector",
"repeats": true,
"shape": [],
"superNames": [
"GeometryInValues"
]
}, {
"description": "Property for key image_potential of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"name": "outGeometryIn_image_potential",
"repeats": true,
"shape": [],
"superNames": [
"GeometryInValues"
]
}, {
"description": "Property for key homogeneous_field of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"name": "outGeometryIn_homogeneous_field",
"repeats": false,
"shape": [],
"superNames": [
"GeometryInValues"
]
}, {
"description": "Property for key multipole of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"name": "geometryIn_multipole",
"repeats": true,
"shape": [],
"superNames": [
"GeometryInValues"
]
}, {
"description": "Property for key data of FHI-aims with a float value.",
"dtypeStr": "f",
"name": "outGeometryIn_data",
"repeats": false,
"shape": [],
"superNames": [
"geometryIn_multipole"
]
}, {
"description": "Property for key atom of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"name": "outGeometryIn_atom",
"repeats": true,
"shape": [],
"superNames": [
"GeometryInValues"
]
}, {
"description": "Property for key xc of FHI-aims with a string value.",
"dtypeStr": "C",
"name": "outControlIn_xc",
"repeats": false,
"shape": [],
"superNames": [
"Xc-functional"
]
}, {
"description": "Property for key verbatim_writeout of FHI-aims with a boolean value.",
"dtypeStr": "b",
"name": "outControlIn_verbatim_writeout",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key valence of FHI-aims with a string value.",
"dtypeStr": "C",
"name": "outControlIn_valence",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "Property for key use_aufbau_principle of FHI-aims with a boolean value.",
"dtypeStr": "b",
"name": "outControlIn_use_aufbau_principle",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key stress_for_relaxation of FHI-aims with a string value.",
"dtypeStr": "C",
"name": "outControlIn_stress_for_relaxation",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key spin of FHI-aims with a string value.",
"dtypeStr": "C",
"name": "outControlIn_spin",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key relax_geometry of FHI-aims with a string value.",
"dtypeStr": "C",
"name": "outControlIn_relax_geometry",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "A basis function",
"kindStr": "AbstractDocumentContentType",
"name": "BasisFunction",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "Property for key pure_gaussian of FHI-aims with a float value.",
"dtypeStr": "f",
"name": "outControlIn_pure_gaussian",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters",
"BasisFunction"
]
}, {
"description": "Property for key pseudo of FHI-aims with a string value.",
"dtypeStr": "C",
"name": "outControlIn_pseudo",
"repeats": false,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "Property for key output_analytical_stress_symmetrized of FHI-aims with a boolean value.",
"dtypeStr": "b",
"name": "outControlIn_output_analytical_stress_symmetrized",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key Angular_grids of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"kindStr": "AbstractDocumentContentType",
"name": "ControlIn_angular_grids",
"repeats": false,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "Property for key outer_grid of FHI-aims with an integer value.",
"dtypeStr": "i",
"name": "outControlIn_outer_grid",
"repeats": false,
"shape": [],
"superNames": [
"ControlIn_angular_grids"
]
}, {
"description": "Property for key numerical_stress_save_scf of FHI-aims with value of kind bool.",
"dtypeStr": "b",
"name": "outControlIn_numerical_stress_save_scf",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key nucleus of FHI-aims with a float value.",
"dtypeStr": "f",
"name": "outControlIn_nucleus",
"repeats": false,
"shape": [],
"superNames": [
"ParticleKindParameters"
],
"units": "e"
}, {
"description": "Property for key nonlinear_core of FHI-aims with a string value.",
"dtypeStr": "C",
"name": "outControlIn_nonlinear_core",
"repeats": false,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "Property for key mass of FHI-aims with a float value.",
"dtypeStr": "f",
"name": "outControlIn_mass",
"repeats": false,
"shape": [],
"superNames": [
"ParticleKindParameters"
],
"units": "amu"
}, {
"description": "Property for key ionic of FHI-aims with a string value.",
"dtypeStr": "C",
"name": "outControlIn_ionic",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters",
"BasisFunction"
]
}, {
"description": "Property for key ion_occ of FHI-aims with a string value.",
"dtypeStr": "C",
"name": "outControlIn_ion_occ",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "Property for key hydro of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"name": "outControlIn_hydro",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters",
"BasisFunction"
]
}, {
"description": "omega value for the hse06 functional",
"name": "outControlIn_hse_omega",
"repeats": false,
"shape": [],
"superNames": [
"Xc-functional"
]
}, {
"description": "hirschfeld r0 parameter",
"name": "outControlIn_hirschfeld_r0",
"repeats": false,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "hirschfeld c6 parameter",
"name": "outControlIn_hirschfeld_c6",
"repeats": false,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "hirschfeld alpha parameter",
"name": "outControlIn_hirschfeld_alpha",
"repeats": false,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "Property for key gaussian of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"name": "outControlIn_gaussian",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters",
"BasisFunction"
]
}, {
"description": "Property for key external_pressure of FHI-aims with a float value.",
"dtypeStr": "f",
"name": "outControlIn_external_pressure",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
],
"units": "eV/A**3"
}, {
"description": "Property for key el_ph_coupling of FHI-aims with a boolean value.",
"dtypeStr": "b",
"name": "outControlIn_el_ph_coupling",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key dry_run of FHI-aims with value of kind None.",
"name": "outControlIn_dry_run",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key division of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"name": "outControlIn_division",
"repeats": true,
"shape": [],
"superNames": [
"ControlIn_angular_grids"
]
}, {
"description": "Property for key delta_numerical_stress of FHI-aims with a float value.",
"dtypeStr": "f",
"name": "outControlIn_delta_numerical_stress",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key default_initial_moment of FHI-aims with a string value.",
"dtypeStr": "C",
"name": "outControlIn_default_initial_moment",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key core of FHI-aims with a string value.",
"dtypeStr": "C",
"name": "outControlIn_core",
"repeats": false,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "Property for key confined of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"name": "outControlIn_confined",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters",
"BasisFunction"
]
}, {
"description": "Property for key compute_numerical_stress of FHI-aims with a boolean value.",
"dtypeStr": "b",
"name": "outControlIn_compute_numerical_stress",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key compute_forces of FHI-aims with a boolean value.",
"dtypeStr": "b",
"name": "outControlIn_compute_forces",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key compute_analytical_stress of FHI-aims with a boolean value.",
"dtypeStr": "b",
"name": "outControlIn_compute_analytical_stress",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key charge of FHI-aims with a float value.",
"dtypeStr": "f",
"name": "outControlIn_charge",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key calc_analytical_stress_symmetrized of FHI-aims with a boolean value.",
"dtypeStr": "b",
"name": "outControlIn_calc_analytical_stress_symmetrized",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key analytic_potential_average of FHI-aims with a boolean value.",
"dtypeStr": "b",
"name": "outControlIn_analytic_potential_average",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Number of parallel tasks used",
"name": "numberOfTasks",
"repeats": false,
"shape": [],
"superNames": [
"ParallelizationInfo"
]
}, {
"description": "number of scf iterations at Dft level",
"dtypeStr": "i",
"name": "nScfDft",
"repeats": false,
"shape": [],
"superNames": [
"ScfInfo"
]
}, {
"description": "time needed for an mp2 calculation",
"dtypeStr": "f",
"name": "mp2Time",
"repeats": true,
"shape": [],
"superNames": [
"TimeInfo"
],
"units": "s"
}, {
"description": "Converged Mp2 energy correction",
"dtypeStr": "f",
"kindStr": "DocumentContentType",
"name": "mp2EnergyCorrection",
"repeats": false,
"shape": [],
"superNames": [
"SinglePointEvaluation",
"EnergyComponent"
],
"units": "J"
}, {
"description": "Converged total MP2 energy",
"dtypeStr": "f",
"kindStr": "DocumentContentType",
"name": "mp2Energy",
"repeats": false,
"shape": [],
"superNames": [
"SinglePointEvaluation",
"TotalEnergy"
],
"units": "J"
}, {
"description": "Converged Hartree-Fock energy",
"dtypeStr": "f",
"kindStr": "DocumentContentType",
"name": "hfEnergy",
"repeats": false,
"shape": [],
"superNames": [
"SinglePointEvaluation",
"DftEnergy"
],
"units": "J"
}, {
"description": "Hartree (coulomb) energy during the scf iterations",
"dtypeStr": "f",
"name": "hartreeEnergyScfIter",
"repeats": false,
"shape": [],
"superNames": [
"ScfIteration",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "Hartree (coulomb) energy at the first scf iteration",
"dtypeStr": "f",
"name": "hartreeEnergyScf0",
"repeats": false,
"shape": [],
"superNames": [
"ScfInfo",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "Error in the hartree (coulomb) energy",
"dtypeStr": "f",
"name": "hartreeEnergyErrorScfIter",
"repeats": false,
"shape": [],
"superNames": [
"ScfIteration",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "Hartree (coulomb) energy error at the first scf iteration",
"dtypeStr": "f",
"name": "hartreeEnergyErrorScf0",
"repeats": false,
"shape": [],
"superNames": [
"ScfInfo",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "Property for key image_potential of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"name": "geometryIn_image_potential",
"repeats": true,
"shape": [],
"superNames": [
"GeometryInValues"
]
}, {
"description": "position along z of the first chage really mirrored (plane_position + cutoff)",
"name": "geometryIn_start_plane_position",
"repeats": false,
"shape": [],
"superNames": [
"geometryIn_image_potential"
]
}, {
"description": "Property for key rrs_pbc_lattice_vector of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"name": "geometryIn_rrs_pbc_lattice_vector",
"repeats": false,
"shape": [],
"superNames": [
"GeometryInValues"
]
}, {
"description": "position along z of the plane defining the image potential",
"name": "geometryIn_plane_position",
"repeats": false,
"shape": [],
"superNames": [
"geometryIn_image_potential"
]
}, {
"description": "z coordinate of the position of the multipole",
"name": "geometryIn_multipole_coord_z",
"repeats": false,
"shape": [],
"superNames": [
"geometryIn_multipole"
]
}, {
"description": "y coordinate of the position of the multipole",
"name": "geometryIn_multipole_coord_y",
"repeats": false,
"shape": [],
"superNames": [
"geometryIn_multipole"
]
}, {
"description": "x coordinate of the position of the multipole",
"name": "geometryIn_multipole_coord_x",
"repeats": false,
"shape": [],
"superNames": [
"geometryIn_multipole"
]
}, {
"description": "Property for key lattice_vector of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"name": "geometryIn_lattice_vector",
"repeats": true,
"shape": [],
"superNames": [
"GeometryInValues"
]
}, {
"description": "Property for key homogeneous_field of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"name": "geometryIn_homogeneous_field",
"repeats": false,
"shape": [],
"superNames": [
"GeometryInValues"
]
}, {
"description": "Property for key data of FHI-aims with a float value.",
"dtypeStr": "f",
"name": "geometryIn_data",
"repeats": false,
"shape": [-1],
"superNames": [
"geometryIn_multipole"
]
}, {
"description": "Property for key atom of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"name": "geometryIn_atom",
"repeats": true,
"shape": [],
"superNames": [
"GeometryInValues"
]
}, {
"description": "Last converged total dft energy corrected for T->0",
"dtypeStr": "f",
"kindStr": "DocumentContentType",
"name": "finalTotalDftEnergyT0",
"repeats": false,
"shape": [],
"superNames": [
"TotalEnergy"
],
"units": "J"
}, {
"description": "Last converged total dft energy",
"dtypeStr": "f",
"kindStr": "DocumentContentType",
"name": "finalTotalDftEnergy",
"repeats": false,
"shape": [],
"superNames": [
"TotalEnergy"
],
"units": "J"
}, {
"description": "Last converged total energy with post scf corrections (which ones depend on controlIn_total_energy_method)",
"dtypeStr": "f",
"kindStr": "DocumentContentType",
"name": "finalCorrectedEnergy",
"repeats": false,
"shape": [],
"superNames": [
"TotalEnergy"
],
"units": "J"
}, {
"description": "Converged exact exchange energy",
"dtypeStr": "f",
"kindStr": "DocumentContentType",
"name": "exactExchangeEnergy",
"repeats": false,
"shape": [],
"superNames": [
"SinglePointEvaluation",
"EnergyComponent"
],
"units": "J"
}, {
"description": "Sum of the eigenvalues at the start of the scf",
"dtypeStr": "f",
"name": "evSumScfIter",
"repeats": false,
"shape": [],
"superNames": [
"ScfIteration",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "Sum of the eigenvalues at the start of the scf",
"dtypeStr": "f",
"name": "evSumScf0",
"repeats": false,
"shape": [],
"superNames": [
"ScfInfo",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "Entropy correction during the scf iterations",
"dtypeStr": "f",
"name": "entropyCorrectionScfIter",
"repeats": false,
"shape": [],
"superNames": [
"ScfIteration",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "Entropy correction at the first scf iteration",
"dtypeStr": "f",
"name": "entropyCorrectionScf0",
"repeats": false,
"shape": [],
"superNames": [
"ScfInfo",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "Electronic free energy during the scf iterations",
"dtypeStr": "f",
"name": "eletronicFreeEnergyScfIter",
"repeats": false,
"shape": [],
"superNames": [
"ScfIteration",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "Electronic free energy at the first scf iteration",
"dtypeStr": "f",
"name": "eletronicFreeEnergyScf0",
"repeats": false,
"shape": [],
"superNames": [
"ScfInfo",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "electostatic energy during the scf itrations",
"dtypeStr": "f",
"name": "electrostaticEnergyScfIter",
"repeats": false,
"shape": [],
"superNames": [
"ScfIteration",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "electrostatic energy at the first scf iteration",
"dtypeStr": "f",
"name": "electrostaticEnergyScf0",
"repeats": false,
"shape": [],
"superNames": [
"ScfInfo",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "Electronic kinetic energy during the scf iterations",
"dtypeStr": "f",
"name": "electronicKineticEnergyScfIter",
"repeats": false,
"shape": [],
"superNames": [
"ScfIteration",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "Electronic kinetic energy at the first scf iteration",
"dtypeStr": "f",
"name": "electronicKineticEnergyScf0",
"repeats": false,
"shape": [],
"superNames": [
"ScfInfo",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "Electronic free energy per atom during the scf iterations",
"dtypeStr": "f",
"name": "electronicFreeEnergyPerAtomScfIter",
"repeats": false,
"shape": [],
"superNames": [
"ScfIteration",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "Electronic free energy per atom at the first scf iteration",
"dtypeStr": "f",
"name": "electronicFreeEnergyPerAtomScf0",
"repeats": false,
"shape": [],
"superNames": [
"ScfInfo",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "Hartree in eV",
"name": "eVHaValue",
"repeats": false,
"shape": [],
"superNames": [
"AccessoryRunInfo"
]
}, {
"description": "Electrostatic energy during the scf iterations",
"dtypeStr": "f",
"name": "eStaticEnergyScfIter",
"repeats": false,
"shape": [],
"superNames": [
"ScfIteration",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "Electrostatic energy at the first scf iteration",
"dtypeStr": "f",
"name": "eStaticEnergyScf0",
"repeats": false,
"shape": [],
"superNames": [
"ScfInfo",
"PartialEnergyComponent"
],
"units": "J"
}, {
"description": "Dft electronic free energy",
"dtypeStr": "f",
"kindStr": "DocumentContentType",
"name": "dftElectronicFreeEnergy",
"repeats": false,
"shape": [],
"superNames": [
"SinglePointEvaluation",
"DftEnergy"
],
"units": "J"
}, {
"description": "Property for key xc of FHI-aims with a string value.",
"dtypeStr": "C",
"name": "controlIn_xc",
"repeats": false,
"shape": [],
"superNames": [
"Xc-functional"
]
}, {
"description": "Property for key verbatim_writeout of FHI-aims with a boolean value.",
"dtypeStr": "b",
"name": "controlIn_verbatim_writeout",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key valence of FHI-aims with a string value.",
"dtypeStr": "C",
"name": "controlIn_valence",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "Property for key use_aufbau_principle of FHI-aims with a boolean value.",
"dtypeStr": "b",
"name": "controlIn_use_aufbau_principle",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key stress_for_relaxation of FHI-aims with a string value.",
"dtypeStr": "C",
"name": "controlIn_stress_for_relaxation",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key spin of FHI-aims with a string value.",
"dtypeStr": "C",
"name": "controlIn_spin",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key relax_geometry of FHI-aims with a string value.",
"dtypeStr": "C",
"name": "controlIn_relax_geometry",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "accuracy of the forces",
"name": "controlIn_relax_accuracy_forces",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key pure_gaussian of FHI-aims with a float value.",
"dtypeStr": "f",
"name": "controlIn_pure_gaussian",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters",
"BasisFunction"
]
}, {
"description": "Property for key pseudo of FHI-aims with a string value.",
"dtypeStr": "C",
"name": "controlIn_pseudo",
"repeats": false,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "Property for key output_analytical_stress_symmetrized of FHI-aims with a boolean value.",
"dtypeStr": "b",
"name": "controlIn_output_analytical_stress_symmetrized",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key outer_grid of FHI-aims with value of kind i.",
"dtypeStr": "i",
"name": "controlIn_outer_grid",
"repeats": false,
"shape": [],
"superNames": [
"ControlIn_angular_grids"
]
}, {
"description": "Property for key numerical_stress_save_scf of FHI-aims with value of kind bool.",
"dtypeStr": "b",
"name": "controlIn_numerical_stress_save_scf",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key nucleus of FHI-aims with a float value.",
"dtypeStr": "f",
"name": "controlIn_nucleus",
"repeats": false,
"shape": [],
"superNames": [
"ParticleKindParameters"
],
"units": "e"
}, {
"description": "Property for key nonlinear_core of FHI-aims with a string value.",
"dtypeStr": "C",
"name": "controlIn_nonlinear_core",
"repeats": false,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "Property for key mass of FHI-aims with a float value.",
"dtypeStr": "f",
"name": "controlIn_mass",
"repeats": false,
"shape": [],
"superNames": [
"ParticleKindParameters"
],
"units": "amu"
}, {
"description": "Property for key ionic of FHI-aims with a string value.",
"dtypeStr": "C",
"name": "controlIn_ionic",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters",
"BasisFunction"
]
}, {
"description": "Property for key ion_occ of FHI-aims with a string value.",
"dtypeStr": "C",
"name": "controlIn_ion_occ",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "Property for key hydro of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"name": "controlIn_hydro",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters",
"BasisFunction"
]
}, {
"description": "hirschfeld r0 parameter",
"name": "controlIn_hirschfeld_r0",
"repeats": false,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "hirschfeld c6 parameter",
"name": "controlIn_hirschfeld_c6",
"repeats": false,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "hirschfeld alpha parameter",
"name": "controlIn_hirschfeld_alpha",
"repeats": false,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "Property for key gaussian of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"name": "controlIn_gaussian",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters",
"BasisFunction"
]
}, {
"description": "Property for key external_pressure of FHI-aims with a float value.",
"dtypeStr": "f",
"name": "controlIn_external_pressure",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
],
"units": "eV/A**3"
}, {
"description": "Property for key el_ph_coupling of FHI-aims with a boolean value.",
"dtypeStr": "b",
"name": "controlIn_el_ph_coupling",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key dry_run of FHI-aims with value of kind None.",
"name": "controlIn_dry_run",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key division of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"name": "controlIn_division",
"repeats": true,
"shape": [],
"superNames": [
"ControlIn_angular_grids"
]
}, {
"description": "Property for key delta_numerical_stress of FHI-aims with a float value.",
"dtypeStr": "f",
"name": "controlIn_delta_numerical_stress",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key default_initial_moment of FHI-aims with a string value.",
"dtypeStr": "C",
"name": "controlIn_default_initial_moment",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key core of FHI-aims with a string value.",
"dtypeStr": "C",
"name": "controlIn_core",
"repeats": false,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "Property for key confined of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"name": "controlIn_confined",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters",
"BasisFunction"
]
}, {
"description": "Property for key compute_numerical_stress of FHI-aims with a boolean value.",
"dtypeStr": "b",
"name": "controlIn_compute_numerical_stress",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key compute_forces of FHI-aims with a boolean value.",
"dtypeStr": "b",
"name": "controlIn_compute_forces",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key compute_analytical_stress of FHI-aims with a boolean value.",
"dtypeStr": "b",
"name": "controlIn_compute_analytical_stress",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key charge of FHI-aims with a float value.",
"dtypeStr": "f",
"name": "controlIn_charge",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Property for key calc_analytical_stress_symmetrized of FHI-aims with a boolean value.",
"dtypeStr": "b",
"name": "controlIn_calc_analytical_stress_symmetrized",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "angular_grids specified parameter",
"name": "controlIn_angular_grids_specified",
"repeats": false,
"shape": [],
"superNames": [
"ControlIn_angular_grids"
]
}, {
"description": "Property for key analytic_potential_average of FHI-aims with a boolean value.",
"dtypeStr": "b",
"name": "controlIn_analytic_potential_average",
"repeats": false,
"shape": [],
"superNames": [
"ControlInValues"
]
}, {
"description": "Auto generated property for unknown key sc_accuracy_rho",
"name": "controlInUnknown_sc_accuracy_rho",
"repeats": true,
"shape": [],
"superNames": [
"UnknownControlInKeys"
]
}, {
"description": "Auto generated property for unknown key sc_accuracy_etot",
"name": "controlInUnknown_sc_accuracy_etot",
"repeats": true,
"shape": [],
"superNames": [
"UnknownControlInKeys"
]
}, {
"description": "Auto generated property for unknown key sc_accuracy_eev",
"name": "controlInUnknown_sc_accuracy_eev",
"repeats": true,
"shape": [],
"superNames": [
"UnknownControlInKeys"
]
}, {
"description": "Auto generated property for unknown key output",
"name": "controlInUnknown_output",
"repeats": true,
"shape": [],
"superNames": [
"UnknownControlInKeys"
]
}, {
"description": "Auto generated property for unknown key n_max_pulay",
"name": "controlInUnknown_n_max_pulay",
"repeats": true,
"shape": [],
"superNames": [
"UnknownControlInKeys"
]
}, {
"description": "Auto generated property for unknown key k_offset",
"name": "controlInUnknown_k_offset",
"repeats": true,
"shape": [],
"superNames": [
"UnknownControlInKeys"
]
}, {
"description": "Auto generated property for unknown key k_grid",
"name": "controlInUnknown_k_grid",
"repeats": true,
"shape": [],
"superNames": [
"UnknownControlInKeys"
]
}, {
"description": "Auto generated property for unknown key dos_kgrid_factors",
"name": "controlInUnknown_dos_kgrid_factors",
"repeats": true,
"shape": [],
"superNames": [
"UnknownControlInKeys"
]
}, {
"description": "Auto generated property for unknown key charge_mix_param",
"name": "controlInUnknown_charge_mix_param",
"repeats": true,
"shape": [],
"superNames": [
"UnknownControlInKeys"
]
}, {
"description": "Change ot the charge density during an scf iteration",
"dtypeStr": "f",
"name": "chargeDensityChangeScfIter",
"repeats": false,
"shape": [],
"superNames": [
"ScfIteration",
"PartialErrorEstimate"
],
"units": "e"
}, {
"description": "Periodic cell given as the three basis vectors.\n A value is valid from the definition point for all subsequent values until redefined\n (i.e. if not changing it can be defined just once at the beginning).",
"dtypeStr": "f",
"name": "cell",
"repeats": true,
"shape": [],
"superNames": [
"CoreConfiguration"
],
"units": "Bohr"
}, {
"description": "correlation part of the lda xc functional using the self consistent density of the target functional[correct???]",
"dtypeStr": "f",
"kindStr": "DocumentContentType",
"name": "cEnergyLda",
"repeats": false,
"shape": [],
"superNames": [
"SinglePointEvaluation",
"EnergyComponent"
],
"units": "J"
}, {
"description": "Converged correlation part of the dft xc functional",
"dtypeStr": "f",
"kindStr": "DocumentContentType",
"name": "cEnergyDft",
"repeats": false,
"shape": [],
"superNames": [
"SinglePointEvaluation",
"EnergyComponent"
],
"units": "J"
}, {
"description": "start and end points of the band segments",
"name": "band_segm_start_end",
"repeats": true,
"shape": [],
"superNames": [
"SinglePointEvaluation"
]
}, {
"description": "labels for each segment of the band",
"dtypeStr": "C",
"name": "band_segm_labels",
"repeats": true,
"shape": [],
"superNames": [
"SinglePointEvaluation"
]
}, {
"description": "occupations of the band",
"name": "band_occupations",
"repeats": true,
"shape": [],
"superNames": [
"SinglePointEvaluation"
]
}, {
"description": "k-Points of the band",
"name": "band_k_points",
"repeats": true,
"shape": [],
"superNames": [
"SinglePointEvaluation"
]
}, {
"description": "energies of the band",
"name": "band_energies",
"repeats": true,
"shape": [],
"superNames": [
"SinglePointEvaluation"
]
}, {
"description": "geometry.in keys that were unknown to the normalization script",
"kindStr": "AbstractDocumentContentType",
"name": "UnknownGeometryInKeys",
"repeats": false,
"shape": [],
"superNames": [
"GeometryInValues"
]
}, {
"description": "parameters of one atom kind",
"kindStr": "AbstractDocumentContentType",
"name": "SpeciesParameters",
"repeats": true,
"shape": [],
"superNames": [
"SimulationParameters"
]
}, {
"description": "A property that can be represented by an indexed multidimensional array",
"kindStr": "AbstractDocumentContentType",
"name": "SimpleProperty",
"superNames": []
}, {
"description": "A property connected with the scf cycle",
"kindStr": "AbstractDocumentContentType",
"name": "ScfProperty",
"shape": [],
"superNames": [
"SinglePointEvaluation"
]
}, {
"description": "a particle information",
"kindStr": "AbstractDocumentContentType",
"name": "ParticleInfo",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "Property for key For_aux of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"kindStr": "AbstractDocumentContentType",
"name": "OutControlIn_for_aux",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "An auxiliary basis function",
"kindStr": "AbstractDocumentContentType",
"name": "AuxBasisFunction",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "Property for key Aux_gaussian of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"kindStr": "AbstractDocumentContentType",
"name": "OutControlIn_aux_gaussian",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters",
"AuxBasisFunction"
]
}, {
"description": "Property for key Angular_grids of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"kindStr": "AbstractDocumentContentType",
"name": "OutControlIn_angular_grids",
"repeats": false,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "Total energy minus the same number of atomic energies of the most stable form of the element calculated with the same method (functional,...), basisset and accuracy.",
"name": "MethodConsistentFormationEnergy",
"superNames": [
"TotalEnergy"
]
}, {
"description": "Total energy minus the energy of the same number of isolated atoms calculated with the same method (functional,...), basisset and accuracy.",
"name": "MethodConsistentAtomizationEnergy",
"superNames": [
"TotalEnergy"
]
}, {
"description": "Total energy minus the an atom dependent contibution that depends on method, periodicity, basisset and accuracy, fitted so that the spread of the resulting binding energies is minimized.",
"name": "FittedComparableEnergy",
"superNames": [
"TotalEnergy"
]
}, {
"description": "First version of the fit of the total energy minus the an atom dependent contibution that depends on method, periodicity, basisset and accuracy, fitted so that the spread of the resulting binding energies is minimized.",
"name": "FittedComparableEnergyV1",
"superNames": [
"FittedComparableEnergy"
]
}, {
"description": "Some estimate of the error on the converged (final) value",
"kindStr": "AbstractDocumentContentType",
"name": "ErrorEstimate",
"repeats": false,
"shape": [],
"superNames": [
"PartialErrorEstimate"
]
}, {
"description": "Property for key For_aux of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"kindStr": "AbstractDocumentContentType",
"name": "ControlIn_for_aux",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters"
]
}, {
"description": "Property for key Aux_gaussian of FHI-aims with a json dictionary as value.",
"dtypeStr": "D",
"kindStr": "AbstractDocumentContentType",
"name": "ControlIn_aux_gaussian",
"repeats": true,
"shape": [],
"superNames": [
"ParticleKindParameters",
"AuxBasisFunction"
]
}, {
"description": "A quantity that is preserved by the evolution (for example kinetic+potential energy during NVE",
"kindStr": "AbstractDocumentContentType",
"name": "ConservedQuantity",
"repeats": false,
"shape": [],
"superNames": []
}
]
}
nomad_meta_info/fhi_calculation.nomadmetainfo.json 0 → 100644
+ 10
− 0
View file @ 107e20f9
{
"type": "nomad_meta_info_1_0",
"description": "meta info used by the fhi parser",
"dependencies": [
{
"relativePath": "common.nomadmetainfo.json"
}
],
"metaInfos": []
}
nomad_meta_info/main.nomadmetainfo.json 0 → 100644
+ 13
− 0
View file @ 107e20f9
{
"type": "nomad_meta_info_1_0",
"description": "common entry point loading all meta infos",
"dependencies": [
{
"relativePath": "meta_types.nomadmetainfo.json"
}, {
"relativePath": "common.nomadmetainfo.json"
}, {
"relativePath": "fhi_calculation.nomadmetainfo.json"
}
]
}
nomad_meta_info/meta_types.nomadmetainfo.json 0 → 100644
+ 41
− 0
View file @ 107e20f9
{
"type": "nomad_meta_info_1_0",
"description": "common entry point loading all meta infos",
"dependencies": [],
"metaInfos": [ {
"description": "kind of InfoKinds describing a type of information that has not been defined, and is unknown",
"kindStr": "MetaType",
"name": "UnknownType",
"superNames": []
}, {
"description": "kind of InfoKinds describing a meta type that has not been defined, and is unknown",
"kindStr": "MetaType",
"name": "UnknownMetaType",
"superNames": []
}, {
"description": "kind of InfoKinds describing the type of documents (Infos)",
"kindStr": "MetaType",
"name": "DocumentType",
"superNames": []
}, {
"description": "Kind of something contained in a document",
"kindStr": "MetaType",
"name": "DocumentContentType",
"superNames": []
}, {
"description": "kind of InfoKinds describing the type of information contained in documents (Infos)",
"kindStr": "MetaType",
"name": "ConnectionType",
"superNames": []
}, {
"description": "A property used only to classify other concrete properties, and thus without an associated value",
"kindStr": "MetaType",
"name": "AbstractDocumentContentType",
"superNames": []
}, {
"description": "A property used to group other properties. A meta info X of kind SectionType implicitly defines a meta info X_identifier of type string and a meta info X_index of type integer inheriting from it.",
"kindStr": "MetaType",
"name": "SectionType",
"superNames": []
}]
}
nomad_meta_info/nomad_base.nomadmetainfo.json 0 → 100644
+ 267
− 0
View file @ 107e20f9
{
"type": "nomad_meta_info_1_0",
"description": "meta info used internally by the nomad base infrastructure",
"metaInfos": [ {
"description": "A document containing files and directories",
"kindStr": "DocumentType",
"name": "Archive",
"superNames": []
}, {
"description": "A document containing files and directories stored in the zip format",
"kindStr": "DocumentType",
"name": "ZipArchive",
"superNames": [
"Archive"
]
}, {
"description": "A compressed document",
"kindStr": "DocumentType",
"name": "Compressed",
"superNames": []
}, {
"description": "A compressed document using the xz format",
"kindStr": "DocumentType",
"name": "XzCompressed",
"superNames": [
"Compressed"
]
}, {
"description": "A text document",
"kindStr": "DocumentType",
"name": "TextDocument",
"superNames": []
}, {
"description": "An xml document",
"kindStr": "DocumentType",
"name": "XmlDocument",
"superNames": [
"TextDocument"
]
}, {
"description": "A document containing a video",
"kindStr": "DocumentType",
"name": "Video",
"superNames": []
}, {
"description": "A selection of documents or pieces of documents",
"kindStr": "DocumentType",
"name": "Selection",
"superNames": []
}, {
"description": "A list pieces of documents stored as nomad uris",
"kindStr": "DocumentType",
"name": "UriSelection",
"superNames": [
"Selection"
]
}, {
"description": "An unknown document type",
"kindStr": "DocumentType",
"name": "UnknownDocumentType",
"superNames": []
}, {
"description": "An output of a calculation (often partial)",
"kindStr": "DocumentType",
"name": "CalculationOutput",
"superNames": []
}, {
"description": "An information document with properties, data and connections",
"kindStr": "DocumentType",
"name": "InfoType",
"superNames": []
}, {
"description": "A trajectory, result of a simulation, can have a single or multiple configurations",
"kindStr": "DocumentType",
"name": "Trajectory",
"superNames": [
"InfoType",
"CalculationOutput"
]
}, {
"description": "A document containing block of timestamps",
"kindStr": "DocumentType",
"name": "TimestampBlock",
"superNames": []
}, {
"description": "A document containing files and directories stored in the tar format",
"kindStr": "DocumentType",
"name": "TarArchive",
"superNames": [
"Archive"
]
}, {
"description": "Connections used by the storage system",
"kindStr": "ConnectionType",
"name": "SystemConnections",
"superNames": []
}, {
"description": "Connection from a document to its replacement",
"kindStr": "ConnectionType",
"name": "Replaces",
"superNames": [
"SystemConnections"
]
}, {
"description": "An output of a calculation as written by the calculation program (often partial)",
"kindStr": "DocumentType",
"name": "RawCalculationOutput",
"superNames": [
"CalculationOutput"
]
}, {
"description": "A document in hdf5 format",
"kindStr": "DocumentType",
"name": "Hdf5Document",
"superNames": []
}, {
"description": "An information document in hdf5 format, with properties, data and connections",
"kindStr": "DocumentType",
"name": "Hdf5NomadInfo",
"superNames": [
"InfoType",
"Hdf5Document"
]
}, {
"description": "An information document in hdf5 format, with properties, data and connections using the version 1.0 format",
"kindStr": "DocumentType",
"name": "Hdf5NomadInfoV1_0",
"superNames": [
"Hdf5NomadInfo"
]
}, {
"description": "A trajectory in hdf5 format",
"kindStr": "DocumentType",
"name": "Hdf5Trajectory",
"superNames": [
"Hdf5NomadInfo",
"Trajectory"
]
}, {
"description": "A trajectory in hdf5 format",
"kindStr": "DocumentType",
"name": "Hdf5TrajectoryV1_0",
"superNames": [
"Hdf5Trajectory",
"Hdf5NomadInfoV1_0"
]
}, {
"description": "A normalized information about a simulation run using the version 1.0 format",
"kindStr": "DocumentType",
"name": "NormalizedRunInfoV1_0",
"superNames": [
"Hdf5TrajectoryV1_0"
]
}, {
"description": "A document in json format",
"kindStr": "DocumentType",
"name": "JsonDocument",
"superNames": [
"TextDocument"
]
}, {
"description": "An information document in json format, with properties, data and connections",
"kindStr": "DocumentType",
"name": "JsonInfo",
"superNames": [
"JsonDocument",
"InfoType"
]
}, {
"description": "A trajectory in hdf5 format",
"kindStr": "DocumentType",
"name": "JsonTrajectory",
"superNames": [
"JsonInfo",
"Trajectory"
]
}, {
"description": "A document containing InfoKinds in json format",
"kindStr": "DocumentType",
"name": "JsonInfoKinds",
"superNames": [
"JsonDocument"
]
}, {
"description": "The data part of an information document in json format.\n Together with an optional used_keys.json or all_keys.json that contains\n all possible keys, and a meta_keys.json (also optional) a self contained\n info can be built.",
"kindStr": "DocumentType",
"name": "JsonInfoData",
"superNames": [
"JsonDocument"
]
}, {
"description": "A document containing an image",
"kindStr": "DocumentType",
"name": "Image",
"superNames": []
}, {
"description": "An html document",
"kindStr": "DocumentType",
"name": "HtmlDocument",
"superNames": [
"TextDocument"
]
}, {
"description": "A compressed document using the gnu zip (gzip) format",
"kindStr": "DocumentType",
"name": "GzipCompressed",
"superNames": [
"Compressed"
]
}, {
"description": "A normalized information about an Fhi Aims simulation.",
"kindStr": "DocumentType",
"name": "FhiAimsNormalizedRunInfoV1_0",
"superNames": [
"NormalizedRunInfoV1_0"
]
}, {
"description": "A selection of documents",
"kindStr": "DocumentType",
"name": "DocumentSelection",
"superNames": [
"Selection"
]
}, {
"description": "A selection of documents that is explicitly stored in the db as Containing connetions",
"kindStr": "DocumentType",
"name": "ExplicitDocumentSelection",
"superNames": [
"DocumentSelection"
]
}, {
"description": "A document containing directory meta info in json format",
"kindStr": "DocumentType",
"name": "DirectoryMetaInfo",
"superNames": [
"JsonDocument"
]
}, {
"description": "Connection from a document to a document partially derived from it",
"kindStr": "ConnectionType",
"name": "Derived",
"superNames": [
"SystemConnections"
]
}, {
"description": "Connection from a document to its contents",
"kindStr": "ConnectionType",
"name": "Containing",
"superNames": [
"SystemConnections"
]
}, {
"description": "A selection of documents that is stored as list of egids",
"kindStr": "DocumentType",
"name": "CompactDocumentSelection",
"superNames": [
"DocumentSelection"
]
}, {
"description": "A compressed document using the bzip2 format",
"kindStr": "DocumentType",
"name": "Bzip2Compressed",
"superNames": [
"Compressed"
]
}]
}
nomad_meta_info_overrides/README.md 0 → 100644
+ 33
− 0
View file @ 107e20f9
# Overrides #
This directory contains a collection of override files.
These files describe the new version of a NomadMetaInfo, by listing old gid and new gid, and can thus introduce versioning for NomadMetaInfo.
The name or other keys can be given, but are only informative and can be omitted.
## File Naming convention ##
Normally overrides are given between two tagged versions or between the last checked in version,
and the current state. so override files are by default given as
<oldVersion>_<newVersion>_YYYY-MM-DD.nomadmetainfo_overrides.json
where *oldVersion* can be the first 10 characters of the git sha, a tag name, or even empty;
just like *newVersion*. *YYYY-MM-DD* is the current date, and if required an "\_n" with a suitable
number *n* that does not clash with existing files can be used.
The extension .nomadmetainfo_overrides.json is mandatory.
## Automatic Generation ##
Normally you can generate these files automatically with scripts/nomadscripts/calculate_meta_info_overrides.py
The script works if the name of the NomadMetaInfo is the same but have differen gid.
## Complex Cases ##
In cases in which you have renamed a NomadMetaInfo or there is a NomadMetaInfo outside the
standard that you want to replace with the standard one you have to create (or complete)
the override file by hand.
In these cases the output with --verbose can be useful.
It is also possible to use scripts/nomadscripts/normalize_local_kinds.py --add-gid to update
each NomadMetaInfo with its gid, which then you can use to create manual override files.
Please do not check in the repository the generated .nomadmetainfo.json files with gid.
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment