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parser-siesta

Planned maintenance on Wednesday, 2021-01-20, 17:00-18:00. Expect some interruptions during that time

Commit a83b3692 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
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list of input variables

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parser/parser-siesta/inputvars.py 0 → 100644
View file @ a83b3692
inputvars = [
'Atom-Setup-Only',
'Atom.Debug.KB.Generation',
'AtomCoorFormatOut',
'AtomicCoordinatesFormat',
'BasisPressure',
'BornCharge',
'COOP.Write',
'ChangeKgridInMD',
'Compat-pre-v4-DM-H',
'DM.AllowExtrapolation',
'DM.AllowReuse',
'DM.EnergyTolerance',
'DM.FIRE.Mixing',
'DM.FormattedFiles',
'DM.FormattedInput',
'DM.FormattedOutput',
'DM.HarrisTolerance',
'DM.KickMixingWeight',
'DM.MixSCF1',
'DM.MixingWeight',
'DM.NormalizationTolerance',
'DM.NormalizeDuringSCF',
'DM.NumberBroyden',
'DM.NumberKick',
'DM.NumberPulay',
'DM.OccupancyTolerance',
'DM.Pulay.Avoid.First.After.Kick',
'DM.PulayOnFile',
'DM.RequireEnergyConvergence',
'DM.RequireHarrisConvergence',
'DM.Tolerance',
'DM.UseSaveDM',
'Diag.AllInOne',
'Diag.DivideAndConquer',
'Diag.Memory',
'Diag.NoExpert',
'Diag.ParallelOverK',
'Diag.PreRotate',
'Diag.Use2D',
'DirectPhi',
'ElectronicTemperature',
'FilterCutoff',
'FilterTol',
'FixAuxiliaryCell',
'FixSpin',
'ForceAuxCell',
'HSetupOnly',
'Harris_functional',
'KB.New.Reference.Orbitals',
'KB.Rmax',
'LatticeConstant',
'LongOutput',
'MD.AnnealOption',
'MD.BulkModulus',
'MD.FCDispl',
'MD.FCfirst',
'MD.FClast',
'MD.FinalTimeStep',
'MD.FireQuench',
'MD.InitialTemperature',
'MD.InitialTimeStep',
'MD.LengthTimeStep',
'MD.MaxCGDispl',
'MD.MaxForceTol',
'MD.MaxStressTol',
'MD.NoseMass',
'MD.NumCGsteps',
'MD.ParrinelloRahmanMass',
'MD.Quench',
'MD.RelaxCellOnly',
'MD.RemoveIntraMolecularPressure',
'MD.TargetPressure',
'MD.TargetTemperature',
'MD.TauRelax',
'MD.TypeOfRun',
'MD.UseSaveCG',
'MD.UseSaveXV',
'MD.UseSaveZM',
'MD.UseStructFile',
'MD.VariableCell',
'MM.Cutoff',
'MM.UnitsDistance',
'MM.UnitsEnergy',
'MaxBondDistance',
'MaxSCFIterations',
'MeshCutoff',
'MeshSubDivisions',
'MinSCFIterations',
'MixCharge',
'MixHamiltonian',
'MonitorForcesInSCF',
'MullikenInSCF',
'NaiveAuxiliaryCell',
'NeglNonOverlapInt',
'NetCharge',
'NonCollinearSpin',
'NumberOfAtoms',
'NumberOfEigenStates',
'Number_of_species',
'ON.ChemicalPotential',
'ON.ChemicalPotentialOrder',
'ON.ChemicalPotentialRc',
'ON.ChemicalPotentialTemperature',
'ON.ChemicalPotentialUse',
'ON.MaxNumIter',
'ON.UseSaveLWF',
'ON.eta',
'ON.eta_alpha',
'ON.eta_beta',
'ON.etol',
'ON.functional',
'OccupationFunction',
'On.RcLWF',
'OpticalCalculation',
'Optim.Broyden',
'Output-Structure-Only',
'PAO.BasisSize',
'PAO.BasisType',
'PAO.EnergyShift',
'PAO.Filter',
'PAO.FixSplitTable',
'PAO.Keep.Findp.Bug',
'PAO.NewSplitCode',
'PAO.OldStylePolorbs',
'PAO.SoftDefault',
'PAO.SoftInnerRadius',
'PAO.SoftPotential',
'PAO.SplitNorm',
'PAO.SplitNormH',
'PAO.SplitTailNorm',
'PartialChargesAtEveryGeometry',
'PartialChargesAtEveryScfStep',
'ProcessorGridX',
'ProcessorGridY',
'ProcessorGridZ',
'RcSpatial',
'ReInitialiseDM',
'ReparametrizePseudos',
'Restricted.Radial.Grid',
'Rmax.Radial.Grid',
'SCF.LinearMixingAfterPulay',
'SCF.MixAfterConvergence',
'SCF.MixingWeightAfterPulay',
'SCF.Pulay.Damping',
'SCF.Pulay.DebugSVD',
'SCF.Pulay.RcondSVD',
'SCF.Pulay.UseSVD',
'SCF.PulayDmaxRegion',
'SCF.PulayMinimumHistory',
'SCF.Read.Charge.NetCDF',
'SCF.Read.Deformation.Charge.NetCDF',
'SCF.Recompute-H-After-Scf',
'SCF.Want.Variational.EKS',
'SCFMustConverge',
'SaveBaderCharge',
'SaveDeltaRho',
'SaveElectrostaticPotential',
'SaveHS',
'SaveInitialChargeDensity',
'SaveIonicCharge',
'SaveNeutralAtomPotential',
'SaveRho',
'SaveRhoXC',
'SaveTotalCharge',
'SaveTotalPotential',
'Siesta2Wannier90.NumberOfBands',
'Siesta2Wannier90.NumberOfBandsDown',
'Siesta2Wannier90.NumberOfBandsUp',
'Siesta2Wannier90.WriteAmn',
'Siesta2Wannier90.WriteEig',
'Siesta2Wannier90.WriteMmn',
'Siesta2Wannier90.WriteUnk',
'SimulateDoping',
'SingleExcitation',
'SolutionMethod',
'SpinPolarized',
'SystemLabel',
'SystemName',
'TS.MixH',
'TimeReversalSymmetryForKpoints',
'UseDomainDecomposition',
'UseNewDiagk',
'UseSaveData',
'UseSpatialDecomposition',
'UseStructFile',
'UseTreeTimer',
'Vna.Filter',
'WarningMinimumAtomicDistance',
'WriteBands',
'WriteCoorCerius',
'WriteCoorInitial',
'WriteCoorStep',
'WriteCoorXmol',
'WriteDM',
'WriteDM.History.NetCDF',
'WriteDM.NetCDF',
'WriteDMHS.History.NetCDF',
'WriteDMHS.NetCDF',
'WriteDenchar',
'WriteEigenvalues',
'WriteForces',
'WriteHirshfeldPop',
'WriteIonPlotFiles',
'WriteKbands',
'WriteKpoints',
'WriteMDXmol',
'WriteMDhistory',
'WriteMullikenPop',
'WriteVoronoiPop',
'WriteWaveFunctions',
'XML.AbortOnErrors',
'XML.AbortOnWarnings',
'XML.Write',
'ZM.CalcAllForces',
'ZM.ForceTolAngle',
'ZM.ForceTolLength',
'ZM.MaxDisplAngle',
'ZM.MaxDisplLength',
'ZM.UnitsAngle',
'ZM.UnitsLength',
'alloc_report_level',
'alloc_report_threshold',
'compat-pre-v4-dynamics',
'kgrid_cutoff',
'timer_report_threshold',
'user-basis',
'user-basis-netcdf',
'xc.authors',
'xc.functional',
]
parser/parser-siesta/mkjson.py
View file @ a83b3692
......@@ -35,6 +35,9 @@ json_section_template = """{
import sys
fname = sys.argv[1]
inputvars_fd = open('inputvars.py', 'w')
print('inputvars = [', file=inputvars_fd)
with open(fname) as fd:
varnames = []
for line in fd:
......@@ -50,6 +53,7 @@ with open(fname) as fd:
jsontokens = []
for var in varnames:
print(" '%s'," % var, file=inputvars_fd)
json = json_template % dict(description=r'siesta input variable \"%s\"'
% var,
name='x_siesta_input_%s' % var,
......@@ -64,3 +68,5 @@ with open(fname) as fd:
txt = json_header % dict(parser='siesta',
info=', '.join(jsontokens))
print(txt)
print(']', file=inputvars_fd)
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