Index

_

__call__() (pylada.vasp.functional.Vasp method) (pylada.vasp.relax.Epitaxial method) (pylada.vasp.relax.Relax method) __contains__() (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.jobfolder.JobFolder method) __contcar__() (pylada.vasp.extract.mixin.IOMixin method) __div__() (pylada.jobfolder.jobfolder.JobFolder method) __getattr__() (pylada.jobfolder.forwarding_dict.ForwardingDict method) (pylada.jobfolder.jobfolder.JobFolder method) __getitem__() (pylada.crystal.cppwrappers.Structure method) (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.forwarding_dict.ForwardingDict method) (pylada.jobfolder.jobfolder.JobFolder method) __init__() (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.forwarding_dict.ForwardingDict method) (pylada.jobfolder.jobfolder.JobFolder method) (pylada.process.call.CallProcess method) (pylada.process.iterator.IteratorProcess method) (pylada.process.jobfolder.JobFolderProcess method) (pylada.process.pool.PoolProcess method) (pylada.process.process.Process method) (pylada.process.program.ProgramProcess method) __iter__() (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.jobfolder.JobFolder method) (pylada.jobfolder.manipulator.JobParams method)

__outcar__() (pylada.vasp.extract.mixin.IOMixin method) __setattr__() (pylada.jobfolder.forwarding_dict.ForwardingDict method) (pylada.jobfolder.jobfolder.JobFolder method) __setitem__() (pylada.crystal.cppwrappers.Structure method) (pylada.jobfolder.forwarding_dict.ForwardingDict method) (pylada.jobfolder.jobfolder.JobFolder method) _cleanup() (pylada.process.call.CallProcess method) (pylada.process.iterator.IteratorProcess method) (pylada.process.jobfolder.JobFolderProcess method) (pylada.process.process.Process method) (pylada.process.program.ProgramProcess method) _find_first_OUTCAR() (pylada.vasp.extract.mixin.OutcarSearchMixin method) _find_last_OUTCAR() (pylada.vasp.extract.mixin.OutcarSearchMixin method) _rsearch_OUTCAR() (pylada.vasp.extract.mixin.OutcarSearchMixin method) _search_OUTCAR() (pylada.vasp.extract.mixin.OutcarSearchMixin method)

A

aaOverview() (in module schedMain.schedMain) AbstractMassExtract (class in pylada.jobfolder.extract) accounts (in module pylada) add_atom() (pylada.crystal.cppwrappers.Structure method) add_keyword() (pylada.vasp.functional.Vasp method) addattr (pylada.jobfolder.manipulator.JobParams attribute), [1] addEnthalpy() (in module nrelmat.augmentDb) addgrid (pylada.vasp.functional.Vasp attribute) addMinenergy() (in module nrelmat.augmentDb)

algo (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) all_total_energies (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) alphabet (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) AlreadyStarted append() (pylada.crystal.cppwrappers.Structure method) Atom (class in pylada.crystal.cppwrappers) AttributeError augmentDb() (in module nrelmat.augmentDb) avoid() (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.manipulator.JobParams method) (pylada.jobfolder.massextract.MassExtract method)

B

b1() (in module pylada.crystal.A2BX4) b10() (in module pylada.crystal.A2BX4) b10I() (in module pylada.crystal.A2BX4) b11() (in module pylada.crystal.A2BX4) b12() (in module pylada.crystal.A2BX4) b15() (in module pylada.crystal.A2BX4) b16() (in module pylada.crystal.A2BX4) b18() (in module pylada.crystal.A2BX4) b19() (in module pylada.crystal.A2BX4) b1I() (in module pylada.crystal.A2BX4) b2() (in module pylada.crystal.A2BX4) b20() (in module pylada.crystal.A2BX4) b21() (in module pylada.crystal.A2BX4) b2I() (in module pylada.crystal.A2BX4) b33() (in module pylada.crystal.A2BX4) b34() (in module pylada.crystal.A2BX4)

b35() (in module pylada.crystal.A2BX4) b36() (in module pylada.crystal.A2BX4) b37() (in module pylada.crystal.A2BX4) b38() (in module pylada.crystal.A2BX4) b4() (in module pylada.crystal.A2BX4) b4I() (in module pylada.crystal.A2BX4) b5() (in module pylada.crystal.A2BX4) b5D() (in module pylada.crystal.A2BX4) b5I() (in module pylada.crystal.A2BX4) b6() (in module pylada.crystal.A2BX4) b7() (in module pylada.crystal.A2BX4) b8() (in module pylada.crystal.A2BX4) b9() (in module pylada.crystal.A2BX4) b9I() (in module pylada.crystal.A2BX4) badparms() (in module nrelmat.queryMatDb) (in module schedMain.schedMain) bcc() (in module pylada.crystal.bravais)

C

calcEnthalpy() (in module nrelmat.augmentDb) calcMatDeltas() (in module nrelmat.ScanXml) CallProcess (class in pylada.process.call) castep() (in module pylada.crystal.read) (in module pylada.crystal.write) cbm (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) cell (pylada.crystal.cppwrappers.Structure attribute) checkClose() (nrelmat.ScanOutcar.ScanOutcar method) checkDupProcs() (in module nrelmat.wrapReceive) checkFile() (in module nrelmat.wrapUpload) checkFileFull() (in module nrelmat.wrapUpload) checkFiles() (in module nrelmat.execMimic) checkLockFile() (in module schedMain.schedMain) checkNiceName() (in module schedMain.schedMisc) children (pylada.jobfolder.jobfolder.JobFolder attribute)

clear() (pylada.crystal.cppwrappers.Structure method) cmdline (pylada.process.program.ProgramProcess attribute) cmdlmodifier (pylada.process.program.ProgramProcess attribute) compute() (pylada.jobfolder.jobfolder.JobFolder method) concatenate() (pylada.jobfolder.manipulator.JobParams method) ConfigError CONTCAR (pylada.vasp.extract.mixin.IOMixin attribute) convergence (pylada.vasp.relax.Relax attribute) coordination_shells() (in module pylada.crystal.cppwrappers) copy() (pylada.crystal.cppwrappers.Atom method) (pylada.crystal.cppwrappers.HFTransform method) (pylada.crystal.cppwrappers.Structure method) (pylada.jobfolder.forwarding_dict.ForwardingDict method) (pylada.vasp.extract.Extract method) createTableModel() (in module nrelmat.fillDbVasp) crystal_inplace (in module pylada) crystal_program (in module pylada)

D

d1() (in module pylada.crystal.A2BX4) d1I() (in module pylada.crystal.A2BX4) d3() (in module pylada.crystal.A2BX4) d3I() (in module pylada.crystal.A2BX4) d9() (in module pylada.crystal.A2BX4) datetime (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) debug_queue (in module pylada) default_comm (in module pylada) default_pbs (in module pylada) deltaTimeSec() (in module schedMain.schedMisc)

density (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) details (pylada.vasp.relax.RelaxExtract attribute) dictionary (pylada.jobfolder.forwarding_dict.ForwardingDict attribute) dielectric_constant (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) direction (pylada.vasp.relax.Epitaxial attribute) directory (pylada.vasp.extract.Extract attribute) do_multiple_mpi_programs (in module pylada) dompi (pylada.process.call.CallProcess attribute) (pylada.process.program.ProgramProcess attribute) done (pylada.process.jobfolder.JobFolderProcess attribute) (pylada.process.process.Process attribute) doUpload() (in module nrelmat.wrapUpload)

E

ediff (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) ediff_per_atom (pylada.vasp.functional.Vasp attribute) ediffg (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) ediffg_per_atom (pylada.vasp.functional.Vasp attribute) eigenvalues (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) electronic_dielectric_constant (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) electropot (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) encut (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) encutgw (pylada.vasp.functional.Vasp attribute) energies_sigma0 (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) energy (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) energy_sigma0 (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute)

environment variable PYLADA_CONFIG_DIR, [1], [2] PYLADA_DATA_DIRECTORY PYLADA_TMPDIR, [1] epiconv (pylada.vasp.relax.Epitaxial attribute) Epitaxial (class in pylada.vasp.relax) epitaxial() (in module pylada.vasp.relax) errors (pylada.process.jobfolder.JobFolderProcess attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.extract.base.ExtractBase attribute) excludes (pylada.jobfolder.extract.AbstractMassExtract attribute) (pylada.jobfolder.manipulator.JobParams attribute) (pylada.jobfolder.massextract.MassExtract attribute) extend() (pylada.crystal.cppwrappers.Structure method) Extract (class in pylada.vasp.extract) (pylada.vasp.functional.Vasp attribute) (pylada.vasp.relax.Epitaxial attribute) (pylada.vasp.relax.Relax attribute) ExtractBase (class in pylada.vasp.extract.base) extractors (pylada.jobfolder.manipulator.JobParams attribute), [1] extraelectron (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute)

F

Fail fcc() (in module pylada.crystal.bravais) ferdo (pylada.vasp.functional.Vasp attribute) fermi0K (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) fermi_energy (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) ferwe (pylada.vasp.functional.Vasp attribute) fft (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) figure_out_machines (in module pylada) fillDbVasp() (in module nrelmat.fillDbVasp) fillRow() (in module nrelmat.fillDbVasp) findLines() (nrelmat.ScanOutcar.ScanOutcar method) findNumFiles() (in module nrelmat.wrapUpload) findTask() (in module schedMain.schedMisc)

first_trial (pylada.vasp.relax.Relax attribute) flatten_indices() (pylada.crystal.cppwrappers.HFTransform method) forces (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) formatArray() (in module nrelmat.fillDbVasp) formatDate() (in module schedMain.schedMisc) formatMatrix() (in module nrelmat.wrapUpload) (nrelmat.ScanOutcar.ScanOutcar method) formatMatrixPython() (nrelmat.ScanOutcar.ScanOutcar method) formatShort() (schedMain.taskClass.Task method) formatTable() (schedMain.taskClass.Task method) formatUui() (in module nrelmat.wrapUpload) ForwardingDict (class in pylada.jobfolder.forwarding_dict) functional (pylada.jobfolder.jobfolder.JobFolder attribute) (pylada.process.call.CallProcess attribute) (pylada.process.iterator.IteratorProcess attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.extract.base.ExtractBase attribute)

G

gatherArchive() (in module nrelmat.wrapReceive) getArrayByNode() (in module nrelmat.ScanXml) getArrayByPath() (in module nrelmat.ScanXml) getArraySub() (in module nrelmat.ScanXml) getBasisMats() (nrelmat.ScanOutcar.ScanOutcar method) getCategEnergy() (nrelmat.ScanOutcar.ScanOutcar method) getCurDate() (in module schedMain.schedMisc) getDate() (nrelmat.ScanOutcar.ScanOutcar method) getEigenMat() (nrelmat.ScanOutcar.ScanOutcar method) getFinalPositionsForce() (nrelmat.ScanOutcar.ScanOutcar method) getIcsdMap() (in module nrelmat.wrapUpload) getInitialPositions() (nrelmat.ScanOutcar.ScanOutcar method) getKpointMat() (nrelmat.ScanOutcar.ScanOutcar method) getLockPath() (in module schedMain.schedMain) getMagmoms() (nrelmat.ScanOutcar.ScanOutcar method) getNumNotOk() (in module schedMain.schedMisc) getParmMap() (in module schedMain.schedMisc) getParmsOld() (in module schedMain.schedMisc) getParmValue() (in module schedMain.schedMisc)

getPbsIdMap() (in module schedMain.schedMisc) getPbsIdMapSub() (in module schedMain.schedMisc) getPbsNameMapUnused() (in module schedMain.schedMisc) getRawArray() (in module nrelmat.ScanXml) getScalar() (in module nrelmat.ScanXml) getScalars() (nrelmat.ScanOutcar.ScanOutcar method) getStatusName() (schedMain.taskClass.Task method) getStatusPath() (schedMain.taskClass.Task method) getStressMat() (nrelmat.ScanOutcar.ScanOutcar method) getString() (in module nrelmat.ScanXml) getSystem() (nrelmat.ScanOutcar.ScanOutcar method) getTimes() (nrelmat.ScanOutcar.ScanOutcar method) getTypeMassValence() (nrelmat.ScanOutcar.ScanOutcar method) getTypeNames() (nrelmat.ScanOutcar.ScanOutcar method) getTypeNums() (nrelmat.ScanOutcar.ScanOutcar method) getTypePseudos() (nrelmat.ScanOutcar.ScanOutcar method) getVec() (in module nrelmat.ScanXml) GrepError

H

halfmetallic (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) HFTransform (class in pylada.crystal.cppwrappers)

HubbardU_NLEP (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute)

I

ialgo (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) ibrion (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) icharg (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) ImportError index() (pylada.crystal.cppwrappers.HFTransform method) IndexError indices() (pylada.crystal.cppwrappers.HFTransform method) infinite_loop initial_structure (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) input insert() (pylada.crystal.cppwrappers.Structure method) interactive internal into_cell() (in module pylada.crystal.cppwrappers) into_voronoi() (in module pylada.crystal.cppwrappers) IOError IOMixin (class in pylada.vasp.extract.mixin) ionic_charges (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) ionic_dielectric_constant (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) ions_per_specie (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) ipython_qstat() (in module pylada) ipython_verbose_representation (in module pylada) is_dft (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute)

is_executable (pylada.jobfolder.jobfolder.JobFolder attribute) is_gw (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) is_primitive() (in module pylada.crystal.cppwrappers) is_running (pylada.vasp.extract.Extract attribute) (pylada.vasp.extract.mixin.IOMixin attribute) is_tagged (pylada.jobfolder.jobfolder.JobFolder attribute) is_vasp_4 (in module pylada) isif (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) ismear (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) ispin (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) istart (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) istruc (pylada.vasp.functional.Vasp attribute) isym (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) items() (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.jobfolder.JobFolder method) (pylada.jobfolder.manipulator.JobParams method) (pylada.jobfolder.massextract.MassExtract method) iter() (pylada.vasp.functional.Vasp method) (pylada.vasp.relax.Epitaxial method) (pylada.vasp.relax.Relax method) iter_epitaxial() (in module pylada.vasp.relax) iter_relax() (in module pylada.vasp.relax) iterateDirs() (in module nrelmat.wrapUpload) IteratorProcess (class in pylada.process.iterator) iterfiles() (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.manipulator.JobParams method) (pylada.jobfolder.massextract.MassExtract method) (pylada.vasp.extract.Extract method) (pylada.vasp.extract.base.ExtractBase method) iteritems() (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.jobfolder.JobFolder method) (pylada.jobfolder.manipulator.JobParams method) (pylada.jobfolder.massextract.MassExtract method) iterkeys() (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.jobfolder.JobFolder method) (pylada.jobfolder.manipulator.JobParams method) (pylada.jobfolder.massextract.MassExtract method) iterTimes (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) itervalues() (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.jobfolder.JobFolder method) (pylada.jobfolder.manipulator.JobParams method) (pylada.jobfolder.massextract.MassExtract method)

J

JobFolder (class in pylada.jobfolder.jobfolder) jobfolder (pylada.jobfolder.manipulator.JobParams attribute) (pylada.jobfolder.massextract.MassExtract attribute) (pylada.process.jobfolder.JobFolderProcess attribute) JobFolderProcess (class in pylada.process.jobfolder) JobParams (class in pylada.jobfolder.manipulator)

jobparams_naked_end (in module pylada) jobparams_only_existing (in module pylada) jobparams_readonly (in module pylada)

K

keepalive (pylada.process.jobfolder.JobFolderProcess attribute) keepsteps (pylada.vasp.relax.Relax attribute) KeyError

keys() (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.forwarding_dict.ForwardingDict method) (pylada.jobfolder.jobfolder.JobFolder method) (pylada.jobfolder.manipulator.JobParams method) (pylada.jobfolder.massextract.MassExtract method) kill() (pylada.process.jobfolder.JobFolderProcess method) (pylada.process.process.Process method) kpoints (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute)

L

lasph (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) lcharg (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) lcompat (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) lcorr (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) ldau (pylada.vasp.functional.Vasp attribute) LDAUType (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) ldiag (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) ldipol (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) lelf (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) lgga_compat (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) lmaxmix (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) lnoncollinear (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute)

load() (in module pylada.jobfolder) loptics (pylada.vasp.functional.Vasp attribute) lorbit (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) lpead (pylada.vasp.functional.Vasp attribute) lreal (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) lreal_compat (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) lrpa (pylada.vasp.functional.Vasp attribute) lsecvar (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) lsorbit (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) lvhar (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) lvtot (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) lwave (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute)

M

magmom (pylada.vasp.functional.Vasp attribute) magnetization (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) main() (in module nrelmat.augmentDb) (in module nrelmat.ScanOutcar) (in module nrelmat.ScanXml) (in module nrelmat.execMimic) (in module nrelmat.fillDbVasp) (in module nrelmat.queryMatDb) (in module nrelmat.readVasp) (in module nrelmat.wrapReceive) (in module nrelmat.wrapUpload) (in module schedMain.schedMain) map_sites() (in module pylada.crystal.cppwrappers) MassExtract (class in pylada.jobfolder.massextract) (class in pylada.vasp.extract) Math maxAbsDiff() (in module nrelmat.ScanXml) maxcalls (pylada.vasp.relax.Relax attribute)

maxtrials (pylada.process.process.Process attribute) metagga (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) minrelsteps (pylada.vasp.relax.Relax attribute) mkIndent() (in module schedMain.schedMisc) modify_global_comm() (in module pylada) moment (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) mpirun_exe (in module pylada) multiplicity (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute)

N

naked_end (pylada.jobfolder.forwarding_dict.ForwardingDict attribute) (pylada.jobfolder.manipulator.JobParams attribute) name (pylada.jobfolder.jobfolder.JobFolder attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.extract.base.ExtractBase attribute) nbands (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) nberrors (pylada.process.process.Process attribute) nbfolders (pylada.jobfolder.jobfolder.JobFolder attribute) nbjobsleft (pylada.process.jobfolder.JobFolderProcess attribute) nbpools (pylada.process.jobfolder.JobFolderProcess attribute) nbprocs (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) nbrunning_processes (pylada.process.jobfolder.JobFolderProcess attribute) (pylada.process.process.Process attribute) neighbors() (in module pylada.crystal.cppwrappers) nelect (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) nelm (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) nelmdl (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) nelmin (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) ngx (pylada.vasp.functional.Vasp attribute) ngy (pylada.vasp.functional.Vasp attribute) ngz (pylada.vasp.functional.Vasp attribute)

nofail (pylada.vasp.relax.Relax attribute) nomega (pylada.vasp.functional.Vasp attribute) nonscf (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) NotImplementedError NotStarted npar (pylada.vasp.functional.Vasp attribute) nrelmat.augmentDb (module) nrelmat.execMimic (module) nrelmat.fillDbVasp (module) nrelmat.queryMatDb (module) nrelmat.readVasp (module) nrelmat.ScanOutcar (module) nrelmat.ScanXml (module) nrelmat.wrapReceive (module) nrelmat.wrapUpload (module) nsw (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) nupdown (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute)

O

occupations (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) onfail (pylada.process.program.ProgramProcess attribute) onfinish (pylada.process.program.ProgramProcess attribute) only_existing (pylada.jobfolder.forwarding_dict.ForwardingDict attribute) (pylada.jobfolder.manipulator.JobParams attribute) onoff (pylada.jobfolder.manipulator.JobParams attribute), [1]

out_of_range OUTCAR (pylada.vasp.extract.mixin.IOMixin attribute) OutcarSearchMixin (class in pylada.vasp.extract.mixin) outdir (pylada.process.call.CallProcess attribute) (pylada.process.iterator.IteratorProcess attribute) (pylada.process.jobfolder.JobFolderProcess attribute) (pylada.process.program.ProgramProcess attribute)

P

params (pylada.jobfolder.jobfolder.JobFolder attribute) (pylada.process.call.CallProcess attribute) (pylada.process.iterator.IteratorProcess attribute) (pylada.process.jobfolder.JobFolderProcess attribute) parent (pylada.jobfolder.forwarding_dict.ForwardingDict attribute) (pylada.jobfolder.jobfolder.JobFolder attribute) parseBool() (in module schedMain.schedMisc) parseDate() (in module schedMain.schedMisc) parseDir() (in module nrelmat.readVasp) parseIncar() (nrelmat.ScanOutcar.ScanOutcar method) parseMatrix() (nrelmat.ScanOutcar.ScanOutcar method) parseMetadata() (in module nrelmat.wrapUpload) parsePoscar() (nrelmat.ScanOutcar.ScanOutcar method) parseText() (in module nrelmat.ScanXml) parseUui() (in module nrelmat.wrapUpload) parseXml() (in module nrelmat.ScanXml) partial_charges (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) pbs_string (in module pylada) periodic_dnc() (in module pylada.crystal.cppwrappers) placement() (in module pylada) poll() (pylada.process.call.CallProcess method) (pylada.process.iterator.IteratorProcess method) (pylada.process.jobfolder.JobFolderProcess method) (pylada.process.process.Process method) (pylada.process.program.ProgramProcess method) PoolProcess (class in pylada.process.pool) pop() (pylada.crystal.cppwrappers.Structure method) pos (pylada.crystal.cppwrappers.Atom attribute) poscar() (in module pylada.crystal.read) (in module pylada.crystal.write) potim (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) prec (pylada.vasp.functional.Vasp attribute) precfock (pylada.vasp.functional.Vasp attribute) precision (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) pressure (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) pressures (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) primitive() (in module pylada.crystal.cppwrappers) printMap() (in module nrelmat.wrapUpload) printMrr() (in module nrelmat.ScanXml) printNode() (in module nrelmat.ScanXml) printTasks() (in module schedMain.schedMain) Process (class in pylada.process.process)

process (pylada.process.iterator.IteratorProcess attribute) (pylada.process.jobfolder.JobFolderProcess attribute) (pylada.process.process.Process attribute) processalloc (pylada.process.pool.PoolProcess attribute) processDir() (in module nrelmat.wrapUpload) ProcessError processTree() (in module nrelmat.wrapReceive) program (pylada.process.program.ProgramProcess attribute) (pylada.vasp.functional.Vasp attribute) ProgramProcess (class in pylada.process.program) properties_program (in module pylada) pseudopotential (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) pulay_pressure (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) pylada.crystal (module) pylada.crystal.A2BX4 (module) pylada.crystal.ABX (module) pylada.crystal.binary (module) pylada.crystal.bravais (module) pylada.crystal.iterator (module) pylada.jobfolder (module) pylada.jobfolder.extract (module) pylada.jobfolder.forwarding_dict (module) pylada.jobfolder.jobfolder (module) pylada.jobfolder.manipulator (module) pylada.jobfolder.massextract (module) pylada.process (module) pylada.process.call (module) pylada.process.process (module) pylada.process.program (module) pylada.vasp.extract (module) pylada.vasp.extract.base (module) pylada.vasp.extract.mixin (module) pylada.vasp.functional (module) pylada.vasp.relax (module) PYLADA_CONFIG_DIR, [1] PYLADA_TMPDIR

Q

qp_eigenvalues (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) qsub_array_exe (in module pylada) qsub_exe (in module pylada)

queues (in module pylada) quotient (pylada.crystal.cppwrappers.HFTransform attribute)

R

read_incar() (in module pylada.vasp) read_input() (in module pylada.vasp) readLockFile() (in module schedMain.schedMain) readonly (pylada.jobfolder.forwarding_dict.ForwardingDict attribute) readWorkList() (in module schedMain.schedMain) reciprocal_volume (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) recommended_fft (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) Relax (class in pylada.vasp.relax) relax() (in module pylada.vasp.relax) relaxation (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) RelaxExtract (class in pylada.vasp.relax)

removeLockEntry() (in module schedMain.schedMain) ResClass (class in nrelmat.readVasp) (class in nrelmat.ScanOutcar) (class in nrelmat.ScanXml) resetStatus() (schedMain.taskClass.Task method) restart (pylada.vasp.functional.Vasp attribute) rmTree() (in module schedMain.schedMisc) rock_salt() (in module pylada.crystal.binary) root (pylada.jobfolder.forwarding_dict.ForwardingDict attribute) (pylada.jobfolder.jobfolder.JobFolder attribute) rootpath (pylada.jobfolder.extract.AbstractMassExtract attribute) (pylada.jobfolder.manipulator.JobParams attribute) (pylada.jobfolder.massextract.MassExtract attribute) runSubprocess() (in module nrelmat.wrapUpload) (in module schedMain.schedMisc) runTask() (schedMain.taskClass.Task method)

S

s1() (in module pylada.crystal.A2BX4) (in module pylada.crystal.ABX) s10() (in module pylada.crystal.ABX) s11() (in module pylada.crystal.ABX) s12() (in module pylada.crystal.ABX) s13() (in module pylada.crystal.ABX) s14() (in module pylada.crystal.ABX) s15() (in module pylada.crystal.ABX) s16() (in module pylada.crystal.ABX) s17() (in module pylada.crystal.ABX) s18() (in module pylada.crystal.ABX) s19() (in module pylada.crystal.ABX) s1I() (in module pylada.crystal.A2BX4) s2() (in module pylada.crystal.A2BX4) (in module pylada.crystal.ABX) s20() (in module pylada.crystal.ABX) s21() (in module pylada.crystal.ABX) s22() (in module pylada.crystal.ABX) s23() (in module pylada.crystal.ABX) s24() (in module pylada.crystal.ABX) s25() (in module pylada.crystal.ABX) s26() (in module pylada.crystal.ABX) s27() (in module pylada.crystal.ABX) s28() (in module pylada.crystal.ABX) s29() (in module pylada.crystal.ABX) s2I() (in module pylada.crystal.A2BX4) s3() (in module pylada.crystal.A2BX4) (in module pylada.crystal.ABX) s30() (in module pylada.crystal.ABX) s31() (in module pylada.crystal.ABX) s32() (in module pylada.crystal.ABX) s33() (in module pylada.crystal.ABX) s34() (in module pylada.crystal.ABX) s35() (in module pylada.crystal.ABX) s36() (in module pylada.crystal.ABX) s37() (in module pylada.crystal.ABX) s38() (in module pylada.crystal.ABX) s39() (in module pylada.crystal.ABX) s3I() (in module pylada.crystal.A2BX4) s4() (in module pylada.crystal.ABX) s40() (in module pylada.crystal.ABX) s41() (in module pylada.crystal.ABX) s5() (in module pylada.crystal.ABX) s6() (in module pylada.crystal.ABX) s7() (in module pylada.crystal.ABX) s8() (in module pylada.crystal.ABX)

s9() (in module pylada.crystal.ABX) save() (in module pylada.jobfolder) scale (pylada.crystal.cppwrappers.Structure attribute) ScanOutcar (class in nrelmat.ScanOutcar) schedMain.__init__ (module) schedMain.schedMain (module) schedMain.schedMisc (module) schedMain.taskClass (module) scheduleAll() (in module schedMain.schedMain) scheduleTasks() (in module schedMain.schedMain) searchDirs() (in module nrelmat.wrapUpload) self_energies (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) setStatusError() (in module schedMain.schedMisc) (schedMain.taskClass.Task method) setStatusInit() (schedMain.taskClass.Task method) setStatusOk() (in module schedMain.schedMisc) (schedMain.taskClass.Task method) setStatusRun() (in module schedMain.schedMisc) (schedMain.taskClass.Task method) setStatusSubmit() (schedMain.taskClass.Task method) setStatusWait() (schedMain.taskClass.Task method) shallow_copy() (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.manipulator.JobParams method) (pylada.jobfolder.massextract.MassExtract method) shortName() (in module schedMain.schedMisc) sigma (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) singular_matrix smearings (pylada.vasp.functional.Vasp attribute) space_group() (in module pylada.crystal.cppwrappers) species (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) specieset() (in module pylada.crystal) splitconfigs() (in module pylada.crystal.cppwrappers) Sspec (class in nrelmat.ScanOutcar) start() (pylada.process.call.CallProcess method) (pylada.process.iterator.IteratorProcess method) (pylada.process.jobfolder.JobFolderProcess method) (pylada.process.pool.PoolProcess method) (pylada.process.process.Process method) (pylada.process.program.ProgramProcess method) started (pylada.process.process.Process attribute) stderr (pylada.process.call.CallProcess attribute) (pylada.process.program.ProgramProcess attribute) stdin (pylada.process.program.ProgramProcess attribute) stdout (pylada.process.call.CallProcess attribute) (pylada.process.program.ProgramProcess attribute) stoichiometry (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) stress (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) stresses (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) Structure (class in pylada.crystal.cppwrappers) subfolders (pylada.jobfolder.jobfolder.JobFolder attribute) subfolders() (pylada.jobfolder.jobfolder.JobFolder method) success (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) supercell() (in module pylada.crystal.cppwrappers) system (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute)

T

tag() (pylada.jobfolder.jobfolder.JobFolder method) Task (class in schedMain.taskClass) terminate() (pylada.process.jobfolder.JobFolderProcess method) (pylada.process.process.Process method) testQuery() (in module nrelmat.queryMatDb) testRegexs() (in module nrelmat.execMimic) throwerr() (in module nrelmat.augmentDb) (in module nrelmat.ScanXml) (in module nrelmat.fillDbVasp) (in module nrelmat.queryMatDb) (in module nrelmat.wrapReceive) (in module nrelmat.wrapUpload) (in module schedMain.schedMain) (in module schedMain.schedMisc) (nrelmat.ScanOutcar.ScanOutcar method) (schedMain.taskClass.Task method) to_dict() (pylada.crystal.cppwrappers.Atom method) (pylada.crystal.cppwrappers.Structure method)

total_energies (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) total_energy (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) transform (pylada.crystal.cppwrappers.HFTransform attribute) transform() (in module pylada.crystal.cppwrappers) (pylada.crystal.cppwrappers.Structure method) type (pylada.crystal.cppwrappers.Atom attribute) TypeError

U

uncache() (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.manipulator.JobParams method) (pylada.jobfolder.massextract.MassExtract method) (pylada.vasp.extract.Extract method) unix_re (in module pylada) untag() (pylada.jobfolder.jobfolder.JobFolder method) untagged_folders (pylada.jobfolder.jobfolder.JobFolder attribute)

unused_extractPotcar() (in module nrelmat.wrapUpload) update() (pylada.jobfolder.jobfolder.JobFolder method) (pylada.process.jobfolder.JobFolderProcess method) (pylada.process.pool.PoolProcess method) updateStatus() (schedMain.taskClass.Task method) updateWorkList() (in module schedMain.schedMain)

V

valence (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) ValueError values() (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.jobfolder.JobFolder method) (pylada.jobfolder.manipulator.JobParams method) (pylada.jobfolder.massextract.MassExtract method) Vasp (class in pylada.vasp.functional) Vasp.OnFail (class in pylada.vasp.functional) vasp_has_nlep (in module pylada)

vasp_ordered() (in module pylada.crystal) vasp_program (in module pylada) vbm (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) verbose_representation (in module pylada) view (pylada.jobfolder.extract.AbstractMassExtract attribute) (pylada.jobfolder.manipulator.JobParams attribute) volume (pylada.crystal.cppwrappers.Structure attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.extract.base.ExtractBase attribute)

W

wait() (pylada.process.call.CallProcess method) (pylada.process.iterator.IteratorProcess method) (pylada.process.jobfolder.JobFolderProcess method) (pylada.process.process.Process method) (pylada.process.program.ProgramProcess method) warnings (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) which() (in module pylada.process)

writeLockFile() (in module schedMain.schedMain) writeStatusFile() (in module schedMain.schedMisc) (schedMain.taskClass.Task method) wurtzite() (in module pylada.crystal.binary)

X

xc_g0 (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute)

Z

zero_centered() (in module pylada.crystal.cppwrappers)

zinc_blende() (in module pylada.crystal.binary)