Commit cdc1675d authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
Browse files

Merge branch 'siesta-extra-metadata' of...

Merge branch 'siesta-extra-metadata' of gitlab.mpcdf.mpg.de:nomad-lab/nomad-meta-info into siesta-extra-metadata
parents a95faea0 fae4d541
......@@ -54,5 +54,11 @@
"superNames": [ "section_system" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "grrr",
"name": "x_gulp_pbc",
"superNames": [ "section_system" ],
"dtypeStr": "i",
"shape": []
}]
}
......@@ -5,6 +5,15 @@
"relativePath": "common.nomadmetainfo.json"
}],
"metaInfos": [ {
"description": "siesta input variable \"%endblock\"",
"dtypeStr": "C",
"name": "x_siesta_input_%endblock",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"Atom-Setup-Only\"",
"dtypeStr": "C",
"name": "x_siesta_input_Atom-Setup-Only",
......@@ -31,6 +40,24 @@
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"AtomLeftVcte\"",
"dtypeStr": "C",
"name": "x_siesta_input_AtomLeftVcte",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"AtomRightVcte\"",
"dtypeStr": "C",
"name": "x_siesta_input_AtomRightVcte",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"AtomicCoordinatesFormat\"",
"dtypeStr": "C",
......@@ -58,6 +85,105 @@
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"BuildSuperCell\"",
"dtypeStr": "C",
"name": "x_siesta_input_BuildSuperCell",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"BulkLead\"",
"dtypeStr": "C",
"name": "x_siesta_input_BulkLead",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"BulkTransport\"",
"dtypeStr": "C",
"name": "x_siesta_input_BulkTransport",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"BulkTransvCellSize\"",
"dtypeStr": "C",
"name": "x_siesta_input_BulkTransvCellSize",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"BulkTransvCellSizeX\"",
"dtypeStr": "C",
"name": "x_siesta_input_BulkTransvCellSizeX",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"BulkTransvCellSizeY\"",
"dtypeStr": "C",
"name": "x_siesta_input_BulkTransvCellSizeY",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"BulkTransvCellSizeZ\"",
"dtypeStr": "C",
"name": "x_siesta_input_BulkTransvCellSizeZ",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"CB.MaxKappa\"",
"dtypeStr": "C",
"name": "x_siesta_input_CB.MaxKappa",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"CB.WriteComplexBands\"",
"dtypeStr": "C",
"name": "x_siesta_input_CB.WriteComplexBands",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"CDFT\"",
"dtypeStr": "C",
"name": "x_siesta_input_CDFT",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"CDFT.MaxIter\"",
"dtypeStr": "C",
"name": "x_siesta_input_CDFT.MaxIter",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"COOP.Write\"",
"dtypeStr": "C",
......@@ -67,6 +193,24 @@
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"CalcIETS\"",
"dtypeStr": "C",
"name": "x_siesta_input_CalcIETS",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"CalcMPSH\"",
"dtypeStr": "C",
"name": "x_siesta_input_CalcMPSH",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"ChangeKgridInMD\"",
"dtypeStr": "C",
......@@ -292,6 +436,24 @@
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"Delta\"",
"dtypeStr": "C",
"name": "x_siesta_input_Delta",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"DeltaWorkfunction\"",
"dtypeStr": "C",
"name": "x_siesta_input_DeltaWorkfunction",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"Diag.AllInOne\"",
"dtypeStr": "C",
......@@ -356,450 +518,900 @@
"x_siesta_input"
]
}, {
"description": "siesta input variable \"DirectPhi\"",
"description": "siesta input variable \"DiagMemory\"",
"dtypeStr": "C",
"name": "x_siesta_input_DirectPhi",
"name": "x_siesta_input_DiagMemory",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"ElectronicTemperature\"",
"description": "siesta input variable \"DiagScale\"",
"dtypeStr": "C",
"name": "x_siesta_input_ElectronicTemperature",
"name": "x_siesta_input_DiagScale",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"FilterCutoff\"",
"description": "siesta input variable \"DirectPhi\"",
"dtypeStr": "C",
"name": "x_siesta_input_FilterCutoff",
"name": "x_siesta_input_DirectPhi",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"FilterTol\"",
"description": "siesta input variable \"DivideAndConquer\"",
"dtypeStr": "C",
"name": "x_siesta_input_FilterTol",
"name": "x_siesta_input_DivideAndConquer",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"FixAuxiliaryCell\"",
"description": "siesta input variable \"EM.AddRhoGate\"",
"dtypeStr": "C",
"name": "x_siesta_input_FixAuxiliaryCell",
"name": "x_siesta_input_EM.AddRhoGate",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"FixSpin\"",
"description": "siesta input variable \"EM.AddVgIsolatedLocalCharges\"",
"dtypeStr": "C",
"name": "x_siesta_input_FixSpin",
"name": "x_siesta_input_EM.AddVgIsolatedLocalCharges",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"ForceAuxCell\"",
"description": "siesta input variable \"EM.COOPCalculate\"",
"dtypeStr": "C",
"name": "x_siesta_input_ForceAuxCell",
"name": "x_siesta_input_EM.COOPCalculate",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"HSetupOnly\"",
"description": "siesta input variable \"EM.COOPNumberOfBonds\"",
"dtypeStr": "C",
"name": "x_siesta_input_HSetupOnly",
"name": "x_siesta_input_EM.COOPNumberOfBonds",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"Harris_functional\"",
"description": "siesta input variable \"EM.DebugRhoGate\"",
"dtypeStr": "C",
"name": "x_siesta_input_Harris_functional",
"name": "x_siesta_input_EM.DebugRhoGate",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"KB.New.Reference.Orbitals\"",
"description": "siesta input variable \"EM.NetRhoGateCharge\"",
"dtypeStr": "C",
"name": "x_siesta_input_KB.New.Reference.Orbitals",
"name": "x_siesta_input_EM.NetRhoGateCharge",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"KB.Rmax\"",
"description": "siesta input variable \"EM.PrintLimits\"",
"dtypeStr": "C",
"name": "x_siesta_input_KB.Rmax",
"name": "x_siesta_input_EM.PrintLimits",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"LatticeConstant\"",
"description": "siesta input variable \"EM.RhoGateLxMax\"",
"dtypeStr": "C",
"name": "x_siesta_input_LatticeConstant",
"name": "x_siesta_input_EM.RhoGateLxMax",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"LongOutput\"",
"description": "siesta input variable \"EM.RhoGateLxMin\"",
"dtypeStr": "C",
"name": "x_siesta_input_LongOutput",
"name": "x_siesta_input_EM.RhoGateLxMin",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"MD.AnnealOption\"",
"description": "siesta input variable \"EM.RhoGateLyMax\"",
"dtypeStr": "C",
"name": "x_siesta_input_MD.AnnealOption",
"name": "x_siesta_input_EM.RhoGateLyMax",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"MD.BulkModulus\"",
"description": "siesta input variable \"EM.RhoGateLyMin\"",
"dtypeStr": "C",
"name": "x_siesta_input_MD.BulkModulus",
"name": "x_siesta_input_EM.RhoGateLyMin",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"MD.FCDispl\"",
"description": "siesta input variable \"EM.RhoGateLzMax\"",
"dtypeStr": "C",
"name": "x_siesta_input_MD.FCDispl",
"name": "x_siesta_input_EM.RhoGateLzMax",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"MD.FCfirst\"",
"description": "siesta input variable \"EM.RhoGateLzMin\"",
"dtypeStr": "C",
"name": "x_siesta_input_MD.FCfirst",
"name": "x_siesta_input_EM.RhoGateLzMin",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"MD.FClast\"",
"description": "siesta input variable \"EM.TRCAddVCDFT\"",
"dtypeStr": "C",
"name": "x_siesta_input_MD.FClast",
"name": "x_siesta_input_EM.TRCAddVCDFT",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"MD.FinalTimeStep\"",
"description": "siesta input variable \"EM.TimeReversal\"",
"dtypeStr": "C",
"name": "x_siesta_input_MD.FinalTimeStep",
"name": "x_siesta_input_EM.TimeReversal",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"MD.FireQuench\"",
"description": "siesta input variable \"EM.Timings\"",
"dtypeStr": "C",
"name": "x_siesta_input_MD.FireQuench",
"name": "x_siesta_input_EM.Timings",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"MD.InitialTemperature\"",
"description": "siesta input variable \"EM.addV\"",
"dtypeStr": "C",
"name": "x_siesta_input_MD.InitialTemperature",
"name": "x_siesta_input_EM.addV",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"MD.InitialTimeStep\"",
"description": "siesta input variable \"EMPDOSKSO\"",
"dtypeStr": "C",
"name": "x_siesta_input_MD.InitialTimeStep",
"name": "x_siesta_input_EMPDOSKSO",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"MD.LengthTimeStep\"",
"description": "siesta input variable \"EMTransport\"",
"dtypeStr": "C",
"name": "x_siesta_input_MD.LengthTimeStep",
"name": "x_siesta_input_EMTransport",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"MD.MaxCGDispl\"",
"description": "siesta input variable \"ElectronicTemperature\"",
"dtypeStr": "C",
"name": "x_siesta_input_MD.MaxCGDispl",
"name": "x_siesta_input_ElectronicTemperature",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"MD.MaxForceTol\"",
"description": "siesta input variable \"EnergLowestBound\"",
"dtypeStr": "C",
"name": "x_siesta_input_MD.MaxForceTol",
"name": "x_siesta_input_EnergLowestBound",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"MD.MaxStressTol\"",
"description": "siesta input variable \"FilterCutoff\"",
"dtypeStr": "C",
"name": "x_siesta_input_MD.MaxStressTol",
"name": "x_siesta_input_FilterCutoff",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"MD.NoseMass\"",
"description": "siesta input variable \"FilterTol\"",
"dtypeStr": "C",
"name": "x_siesta_input_MD.NoseMass",
"name": "x_siesta_input_FilterTol",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"MD.NumCGsteps\"",
"description": "siesta input variable \"FinalTransmRange\"",
"dtypeStr": "C",
"name": "x_siesta_input_MD.NumCGsteps",
"name": "x_siesta_input_FinalTransmRange",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"MD.ParrinelloRahmanMass\"",
"description": "siesta input variable \"FixAuxiliaryCell\"",
"dtypeStr": "C",
"name": "x_siesta_input_MD.ParrinelloRahmanMass",
"name": "x_siesta_input_FixAuxiliaryCell",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"MD.Quench\"",
"description": "siesta input variable \"FixAuxillaryCell\"",
"dtypeStr": "C",
"name": "x_siesta_input_MD.Quench",
"name": "x_siesta_input_FixAuxillaryCell",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"MD.RelaxCellOnly\"",
"description": "siesta input variable \"FixSpin\"",
"dtypeStr": "C",
"name": "x_siesta_input_MD.RelaxCellOnly",
"name": "x_siesta_input_FixSpin",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"MD.RemoveIntraMolecularPressure\"",
"description": "siesta input variable \"ForceAuxCell\"",
"dtypeStr": "C",
"name": "x_siesta_input_MD.RemoveIntraMolecularPressure",
"name": "x_siesta_input_ForceAuxCell",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"MD.TargetPressure\"",
"description": "siesta input variable \"FullRamp\"",
"dtypeStr": "C",
"name": "x_siesta_input_MD.TargetPressure",
"name": "x_siesta_input_FullRamp",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
"description": "siesta input variable \"MD.TargetTemperature\"",
"description": "siesta input variable \"HSetupOnly\"",
"dtypeStr": "C",