ASE2SPRKKR
Contents
How to use the package
More about the package installation
Philosophy of the package (for developers)
Changelog
Hastily written ASE2SPRKKR slides
Examples
Links
ASE2SPRKKR homepage
ASE - atomic simulation environment
SPR-KKR
GitHub repository
PyPI package
SPR-KKR manual
Class documentation
ase2sprkkr
ASE2SPRKKR
Index
Index
_
|
A
|
B
|
C
|
D
|
E
|
F
|
G
|
H
|
I
|
J
|
K
|
L
|
M
|
N
|
O
|
P
|
Q
|
R
|
S
|
T
|
U
|
V
|
W
|
X
|
Y
|
Z
_
__call__() (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline method)
__init__() (ase2sprkkr.ase.test.init_tests.extdict method)
(ase2sprkkr.ase.test.init_tests.TestCase method)
(ase2sprkkr.ase.test.test_build.TestBuild method)
(ase2sprkkr.asr.bandstructure.Result method)
(ase2sprkkr.asr.berry.Result method)
(ase2sprkkr.asr.borncharges.Result method)
(ase2sprkkr.asr.bse.Result method)
(ase2sprkkr.asr.chc.ConvexHullReference method)
(ase2sprkkr.asr.chc.Hyperplane method)
(ase2sprkkr.asr.chc.Intermediate method)
(ase2sprkkr.asr.chc.LeanIntermediate method)
(ase2sprkkr.asr.chc.Line method)
(ase2sprkkr.asr.chc.Reference method)
(ase2sprkkr.asr.chc.Result method)
(ase2sprkkr.asr.convex_hull.Result method)
(ase2sprkkr.asr.core.material.Material method)
(ase2sprkkr.asr.core.results.ASRResult method)
(ase2sprkkr.asr.core.results.DictEncoder method)
(ase2sprkkr.asr.core.results.HackedASRResult method)
(ase2sprkkr.asr.core.results.HTMLEncoder method)
(ase2sprkkr.asr.core.results.JSONEncoder method)
(ase2sprkkr.asr.core.results.MetaData method)
(ase2sprkkr.asr.core.results.ObjectDescription method)
(ase2sprkkr.asr.core.results.ResultEncoder method)
(ase2sprkkr.asr.core.results.WebPanelEncoder method)
(ase2sprkkr.asr.core.types.AtomsFile method)
(ase2sprkkr.asr.core.types.DictStr method)
(ase2sprkkr.asr.database.browser.RowWrapper method)
(ase2sprkkr.asr.deformationpotentials.Result method)
(ase2sprkkr.asr.emasses.Result method)
(ase2sprkkr.asr.fermisurface.Result method)
(ase2sprkkr.asr.gs.GapsResult method)
(ase2sprkkr.asr.gs.Result method)
(ase2sprkkr.asr.gs.VacuumLevelResults method)
(ase2sprkkr.asr.gw.Result method)
(ase2sprkkr.asr.hse.Result method)
(ase2sprkkr.asr.infraredpolarizability.Result method)
(ase2sprkkr.asr.magnetic_anisotropy.Result method)
(ase2sprkkr.asr.magstate.Result method)
(ase2sprkkr.asr.pdos.Result method)
(ase2sprkkr.asr.phonons.Result method)
(ase2sprkkr.asr.phonopy.Result method)
(ase2sprkkr.asr.piezoelectrictensor.Result method)
(ase2sprkkr.asr.plasmafrequency.Result method)
(ase2sprkkr.asr.polarizability.Result method)
(ase2sprkkr.asr.projected_bandstructure.Result method)
(ase2sprkkr.asr.raman.Result method)
(ase2sprkkr.asr.relax.myBFGS method)
(ase2sprkkr.asr.relax.Result method)
(ase2sprkkr.asr.relax.SpgAtoms method)
(ase2sprkkr.asr.setinfo.KeyValuePair method)
(ase2sprkkr.asr.stiffness.Result method)
(ase2sprkkr.asr.structureinfo.Result method)
(ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
(ase2sprkkr.asr.test.mocks.gpaw.calculator.DOSCalculator method)
(ase2sprkkr.asr.test.mocks.gpaw.calculator.Occupations method)
(ase2sprkkr.asr.test.mocks.gpaw.calculator.Parameters method)
(ase2sprkkr.asr.test.mocks.gpaw.calculator.Setups method)
(ase2sprkkr.asr.test.mocks.gpaw.calculator.WaveFunctions method)
(ase2sprkkr.asr.test.mocks.gpaw.occupations.FermiDirac method)
(ase2sprkkr.asr.test.mocks.gpaw.response.bse.BSE method)
(ase2sprkkr.asr.test.mocks.gpaw.response.df.DielectricFunction method)
(ase2sprkkr.asr.test.mocks.gpaw.response.g0w0.G0W0 method)
(ase2sprkkr.asr.test.mocks.gpaw.spinorbit.SOC method)
(ase2sprkkr.asr.test.mocks.gpaw.symmetry.Symmetry method)
(ase2sprkkr.asr.test.mocks.gpaw.utilities.progressbar.ProgressBar method)
(ase2sprkkr.asr.test.test_core_results.MyResult method)
(ase2sprkkr.asr.test.test_core_results.MyResultVer0 method)
(ase2sprkkr.asr.test.test_core_results.MyWebPanel method)
(ase2sprkkr.bindings.empty_spheres.EmptySpheresResult method)
(ase2sprkkr.bindings.nomad.nomad.ExternalEntry method)
(ase2sprkkr.bindings.nomad.nomad.NomadArchive method)
(ase2sprkkr.bindings.nomad.nomad.NomadEntry method)
(ase2sprkkr.bindings.nomad.nomad_api.NomadApi method)
(ase2sprkkr.bindings.tests.init_tests.extdict method)
(ase2sprkkr.bindings.tests.init_tests.TestCase method)
(ase2sprkkr.bindings.tests.test_es_finder.TestEsFinder method)
(ase2sprkkr.bindings.tests.test_spglib.TestSpgilib method)
(ase2sprkkr.bindings.xband.tests.init_tests.extdict method)
(ase2sprkkr.bindings.xband.tests.init_tests.TestCase method)
(ase2sprkkr.bindings.xband.tests.test_spheres.TestSpheres method)
(ase2sprkkr.common.configuration.Configuration method)
(ase2sprkkr.common.configuration_containers.BaseConfigurationContainer method)
(ase2sprkkr.common.configuration_containers.BaseSection method)
(ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.configuration_containers.CustomSection method)
(ase2sprkkr.common.configuration_containers.RootConfigurationContainer method)
(ase2sprkkr.common.configuration_containers.Section method)
(ase2sprkkr.common.configuration_definitions.BaseDefinition method)
(ase2sprkkr.common.configuration_definitions.ControlDefinition method)
(ase2sprkkr.common.configuration_definitions.Gather method)
(ase2sprkkr.common.configuration_definitions.Ignored method)
(ase2sprkkr.common.configuration_definitions.NotAllowed method)
(ase2sprkkr.common.configuration_definitions.RealItemDefinition method)
(ase2sprkkr.common.configuration_definitions.SeparatorDefinition method)
(ase2sprkkr.common.configuration_definitions.Stub method)
(ase2sprkkr.common.configuration_definitions.Switch method)
(ase2sprkkr.common.configuration_definitions.VirtualDefinition method)
(ase2sprkkr.common.container_definitions.ConfigurationRootDefinition method)
(ase2sprkkr.common.container_definitions.ContainerDefinition method)
(ase2sprkkr.common.container_definitions.SectionDefinition method)
(ase2sprkkr.common.decorators.cached_class_property method)
(ase2sprkkr.common.decorators.cached_property method)
(ase2sprkkr.common.decorators.class_property method)
(ase2sprkkr.common.decorators.maybeclassmethod method)
(ase2sprkkr.common.directory.Directory method)
(ase2sprkkr.common.generated_configuration_definitions.BaseGeneratedValueDefinition method)
(ase2sprkkr.common.generated_configuration_definitions.GeneratedValueDefinition method)
(ase2sprkkr.common.generated_configuration_definitions.Length method)
(ase2sprkkr.common.generated_configuration_definitions.NumpyViewDefinition method)
(ase2sprkkr.common.grammar.SkipToRegex method)
(ase2sprkkr.common.grammar.White method)
(ase2sprkkr.common.grammar_types.arrays.Array method)
(ase2sprkkr.common.grammar_types.arrays.Complex method)
(ase2sprkkr.common.grammar_types.arrays.Sequence method)
(ase2sprkkr.common.grammar_types.arrays.SetOf method)
(ase2sprkkr.common.grammar_types.arrays.SpecialColumn method)
(ase2sprkkr.common.grammar_types.arrays.Table method)
(ase2sprkkr.common.grammar_types.basic.BaseBool method)
(ase2sprkkr.common.grammar_types.basic.BaseRealWithUnits method)
(ase2sprkkr.common.grammar_types.basic.BaseString method)
(ase2sprkkr.common.grammar_types.basic.BasicSeparator method)
(ase2sprkkr.common.grammar_types.basic.BlankSeparator method)
(ase2sprkkr.common.grammar_types.basic.Bool method)
(ase2sprkkr.common.grammar_types.basic.Date method)
(ase2sprkkr.common.grammar_types.basic.Energy method)
(ase2sprkkr.common.grammar_types.basic.FixedPointNumber method)
(ase2sprkkr.common.grammar_types.basic.Flag method)
(ase2sprkkr.common.grammar_types.basic.IntBool method)
(ase2sprkkr.common.grammar_types.basic.Integer method)
(ase2sprkkr.common.grammar_types.basic.Keyword method)
(ase2sprkkr.common.grammar_types.basic.LineString method)
(ase2sprkkr.common.grammar_types.basic.Number method)
(ase2sprkkr.common.grammar_types.basic.ObjectNumber method)
(ase2sprkkr.common.grammar_types.basic.QString method)
(ase2sprkkr.common.grammar_types.basic.Real method)
(ase2sprkkr.common.grammar_types.basic.RealWithUnits method)
(ase2sprkkr.common.grammar_types.basic.Separator method)
(ase2sprkkr.common.grammar_types.basic.String method)
(ase2sprkkr.common.grammar_types.basic.Unsigned method)
(ase2sprkkr.common.grammar_types.data.NumpyArray method)
(ase2sprkkr.common.grammar_types.data.Prefixed method)
(ase2sprkkr.common.grammar_types.data.RawData method)
(ase2sprkkr.common.grammar_types.data.RestOfTheFile method)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
(ase2sprkkr.common.grammar_types.grammar_type.TypedGrammarType method)
(ase2sprkkr.common.init_tests.extdict method)
(ase2sprkkr.common.init_tests.TestCase method)
(ase2sprkkr.common.lazy_string.LazyString method)
(ase2sprkkr.common.no_output.NoOutput method)
(ase2sprkkr.common.options.BaseOption method)
(ase2sprkkr.common.options.CustomOption method)
(ase2sprkkr.common.options.DangerousValue method)
(ase2sprkkr.common.options.Dummy method)
(ase2sprkkr.common.options.DummyStub method)
(ase2sprkkr.common.options.Option method)
(ase2sprkkr.common.parsing_results.ArrayKey method)
(ase2sprkkr.common.parsing_results.DefDictKey method)
(ase2sprkkr.common.parsing_results.DictKey method)
(ase2sprkkr.common.parsing_results.IgnoredKey method)
(ase2sprkkr.common.parsing_results.Key method)
(ase2sprkkr.common.parsing_results.RepeatedKey method)
(ase2sprkkr.common.parsing_results.Result method)
(ase2sprkkr.common.parsing_results.SubKey method)
(ase2sprkkr.common.parsing_results.ValidateKey method)
(ase2sprkkr.common.parsing_results.Values method)
(ase2sprkkr.common.process_output_reader.AsyncioFileReader method)
(ase2sprkkr.common.process_output_reader.ProcessOutputReader method)
(ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method)
(ase2sprkkr.common.section_adaptors.MergeSectionAdaptor method)
(ase2sprkkr.common.section_adaptors.MergeSectionDefinitionAdaptor method)
(ase2sprkkr.common.section_adaptors.SectionAdaptor method)
(ase2sprkkr.common.test.init_tests.extdict method)
(ase2sprkkr.common.test.init_tests.TestCase method)
(ase2sprkkr.common.test.test_common.TestCommon method)
(ase2sprkkr.common.test.test_grammar_types.TestGrammar method)
(ase2sprkkr.common.unique_values.UniqueValuesMapping method)
(ase2sprkkr.common.value_definitions.InheritingValueModifier method)
(ase2sprkkr.common.value_definitions.ValueDefinition method)
(ase2sprkkr.common.value_definitions.ValueModifier method)
(ase2sprkkr.common.yaml.IndentDumper method)
(ase2sprkkr.config.ConfigFileDefinition method)
(ase2sprkkr.config.Configuration method)
(ase2sprkkr.config.Section method)
(ase2sprkkr.input_parameters.definitions.sections.TauSection method)
(ase2sprkkr.input_parameters.input_parameters.InputParameters method)
(ase2sprkkr.input_parameters.input_parameters.InputSection method)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition method)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputSectionDefinition method)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputValueDefinition method)
(ase2sprkkr.input_parameters.test.init_tests.extdict method)
(ase2sprkkr.input_parameters.test.init_tests.TestCase method)
(ase2sprkkr.input_parameters.test.test_definitions.TestDefinitions method)
(ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
(ase2sprkkr.output_files.definitions.Arithmetic method)
(ase2sprkkr.output_files.definitions.bsf.BSFDefinition method)
(ase2sprkkr.output_files.definitions.bsf.BSFOutputFile method)
(ase2sprkkr.output_files.definitions.CommonOutputFile method)
(ase2sprkkr.output_files.definitions.dos.DOS method)
(ase2sprkkr.output_files.definitions.dos.DOSDefinition method)
(ase2sprkkr.output_files.definitions.dos.DOSOutputFile method)
(ase2sprkkr.output_files.definitions.OutputFile method)
(ase2sprkkr.output_files.definitions.spc.ARPESDefinition method)
(ase2sprkkr.output_files.definitions.spc.ARPESOutputFile method)
(ase2sprkkr.output_files.definitions.UnknownDataValue method)
(ase2sprkkr.output_files.output_files.Arithmetic method)
(ase2sprkkr.output_files.output_files.CommonOutputFile method)
(ase2sprkkr.output_files.output_files.OutputFile method)
(ase2sprkkr.output_files.output_files.UnknownDataValue method)
(ase2sprkkr.output_files.output_files_definitions.BlankSeparator method)
(ase2sprkkr.output_files.output_files_definitions.OutputFileDefinition method)
(ase2sprkkr.output_files.output_files_definitions.OutputFileValueDefinition method)
(ase2sprkkr.output_files.output_files_definitions.Separator method)
(ase2sprkkr.output_files.test.init_tests.extdict method)
(ase2sprkkr.output_files.test.init_tests.TestCase method)
(ase2sprkkr.output_files.test.test_files.TestOutput method)
(ase2sprkkr.outputs.output_definitions.OutputNonameValueDefinition method)
(ase2sprkkr.outputs.output_definitions.OutputSectionDefinition method)
(ase2sprkkr.outputs.output_definitions.OutputValueDefinition method)
(ase2sprkkr.outputs.output_definitions.OutputValueEqualDefinition method)
(ase2sprkkr.outputs.readers.arpes.ArpesProcess method)
(ase2sprkkr.outputs.readers.arpes.ArpesResult method)
(ase2sprkkr.outputs.readers.bsf.BsfProcess method)
(ase2sprkkr.outputs.readers.bsf.BsfResult method)
(ase2sprkkr.outputs.readers.default.DefaultOutputReader method)
(ase2sprkkr.outputs.readers.default.DefaultProcess method)
(ase2sprkkr.outputs.readers.default.DefaultResult method)
(ase2sprkkr.outputs.readers.dos.DosProcess method)
(ase2sprkkr.outputs.readers.dos.DosResult method)
(ase2sprkkr.outputs.readers.scf.RealOrStars method)
(ase2sprkkr.outputs.readers.scf.ScfOutputReader method)
(ase2sprkkr.outputs.readers.scf.ScfProcess method)
(ase2sprkkr.outputs.readers.scf.ScfResult method)
(ase2sprkkr.outputs.sprkkr_output_reader.SprKkrOutputReader method)
(ase2sprkkr.outputs.task_result.KkrProcess method)
(ase2sprkkr.outputs.task_result.TaskResult method)
(ase2sprkkr.outputs.test.init_tests.extdict method)
(ase2sprkkr.outputs.test.init_tests.TestCase method)
(ase2sprkkr.outputs.test.test_output.TestOutput method)
(ase2sprkkr.physics.lattice_data.LatticeData method)
(ase2sprkkr.physics.lattice_data.Pearson method)
(ase2sprkkr.potentials.custom_potential_section.CustomPotentialSection method)
(ase2sprkkr.potentials.custom_potential_section.CustomPotentialSectionDefinition method)
(ase2sprkkr.potentials.custom_potential_section.CustomSectionToken method)
(ase2sprkkr.potentials.custom_potential_section.SectionString method)
(ase2sprkkr.potentials.definitions.sections.charge.ChargeSection method)
(ase2sprkkr.potentials.definitions.sections.charge.ChargeSectionDefinition method)
(ase2sprkkr.potentials.definitions.sections.charge.ChargesSection method)
(ase2sprkkr.potentials.definitions.sections.charge_moments.ChargeMomentsSection method)
(ase2sprkkr.potentials.definitions.sections.charge_moments.ChargeMomentsSectionDefinition method)
(ase2sprkkr.potentials.definitions.sections.global_system_parameter.GlobalSystemParameter method)
(ase2sprkkr.potentials.definitions.sections.global_system_parameter.GlobalSystemParameterDefinition method)
(ase2sprkkr.potentials.definitions.sections.host_madelung_potential.HostMadelungPotentialSection method)
(ase2sprkkr.potentials.definitions.sections.host_madelung_potential.HostMadelungPotentialSectionDefinition method)
(ase2sprkkr.potentials.definitions.sections.lattice.LatticeSection method)
(ase2sprkkr.potentials.definitions.sections.lattice.LatticeSectionDefinition method)
(ase2sprkkr.potentials.definitions.sections.mesh_information.MeshInformationSection method)
(ase2sprkkr.potentials.definitions.sections.mesh_information.MeshInformationSectionDefinition method)
(ase2sprkkr.potentials.definitions.sections.moments.MomentSection method)
(ase2sprkkr.potentials.definitions.sections.moments.MomentsSection method)
(ase2sprkkr.potentials.definitions.sections.moments.MomentsSectionDefinition method)
(ase2sprkkr.potentials.definitions.sections.occupation.OccupationSection method)
(ase2sprkkr.potentials.definitions.sections.occupation.OccupationSectionDefinition method)
(ase2sprkkr.potentials.definitions.sections.potential.PotentialSection method)
(ase2sprkkr.potentials.definitions.sections.potential.PotentialSectionDefinition method)
(ase2sprkkr.potentials.definitions.sections.potential.PotentialsSection method)
(ase2sprkkr.potentials.definitions.sections.reference_system.ReferenceSystemSection method)
(ase2sprkkr.potentials.definitions.sections.reference_system.ReferenceSystemSectionDefinition method)
(ase2sprkkr.potentials.definitions.sections.scf_info.ScfInfoSection method)
(ase2sprkkr.potentials.definitions.sections.scf_info.ScfInfoSectionDefinition method)
(ase2sprkkr.potentials.definitions.sections.sites.SitesSection method)
(ase2sprkkr.potentials.definitions.sections.sites.SitesSectionDefinition method)
(ase2sprkkr.potentials.definitions.sections.types.TypesSection method)
(ase2sprkkr.potentials.definitions.sections.types.TypesSectionDefinition method)
(ase2sprkkr.potentials.potential_definitions.ASEArraySectionDefinition method)
(ase2sprkkr.potentials.potential_definitions.PotentialDefinition method)
(ase2sprkkr.potentials.potential_definitions.PotSectionDefinition method)
(ase2sprkkr.potentials.potential_definitions.PotValueDefinition method)
(ase2sprkkr.potentials.potential_definitions.Separator method)
(ase2sprkkr.potentials.potential_sections.ASEArraySection method)
(ase2sprkkr.potentials.potential_sections.AtomicTypePotentialSection method)
(ase2sprkkr.potentials.potential_sections.PotentialSection method)
(ase2sprkkr.potentials.potential_sections.PotentialSectionTrait method)
(ase2sprkkr.potentials.potential_sections.RepeatedPotentialSection method)
(ase2sprkkr.potentials.potential_sections.UniqueListSection method)
(ase2sprkkr.potentials.potentials.Potential method)
(ase2sprkkr.potentials.test.init_tests.extdict method)
(ase2sprkkr.potentials.test.init_tests.TestCase method)
(ase2sprkkr.potentials.test.test_2D.Test2DPotential method)
(ase2sprkkr.potentials.test.test_custom_section.TestCustomSection method)
(ase2sprkkr.potentials.test.test_occupancy.TestOccupancy method)
(ase2sprkkr.potentials.test.test_potential.TestPotential method)
(ase2sprkkr.potentials.test.test_structure.TestStructure method)
(ase2sprkkr.sprkkr.atomic_types.AtomicType method)
(ase2sprkkr.sprkkr.atoms_region.AtomsRegion method)
(ase2sprkkr.sprkkr.calculator.FilenameTemplator method)
(ase2sprkkr.sprkkr.calculator.SPRKKR method)
(ase2sprkkr.sprkkr.configuration.ConfigurationFile method)
(ase2sprkkr.sprkkr.configuration.ConfigurationFileDefinition method)
(ase2sprkkr.sprkkr.configuration.ConfigurationSection method)
(ase2sprkkr.sprkkr.configuration.ConfigurationSectionDefinition method)
(ase2sprkkr.sprkkr.configuration.ConfigurationSectionTrait method)
(ase2sprkkr.sprkkr.configuration.ConfigurationValue method)
(ase2sprkkr.sprkkr.configuration.ConfigurationValueDefinition method)
(ase2sprkkr.sprkkr.configuration.CustomConfigurationSection method)
(ase2sprkkr.sprkkr.configuration.CustomConfigurationValue method)
(ase2sprkkr.sprkkr.configuration.RepeatedConfigurationSection method)
(ase2sprkkr.sprkkr.io_data.BaseIoData method)
(ase2sprkkr.sprkkr.io_data.ReadIoData method)
(ase2sprkkr.sprkkr.io_data.WriteIoData method)
(ase2sprkkr.sprkkr.moments.Moments method)
(ase2sprkkr.sprkkr.occupations.Occupation method)
(ase2sprkkr.sprkkr.radial.RadialCharge method)
(ase2sprkkr.sprkkr.radial.RadialPotential method)
(ase2sprkkr.sprkkr.radial.RadialValue method)
(ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh method)
(ase2sprkkr.sprkkr.radial_meshes.FullpotMesh method)
(ase2sprkkr.sprkkr.radial_meshes.Mesh method)
(ase2sprkkr.sprkkr.reference_systems.ReferenceSystem method)
(ase2sprkkr.sprkkr.sites.Site method)
(ase2sprkkr.sprkkr.sites.SiteType method)
(ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfo method)
(ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfoBlock method)
(ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
(ase2sprkkr.sprkkr.sprkkr_grammar_types.AtomicType method)
(ase2sprkkr.sprkkr.sprkkr_grammar_types.Site method)
(ase2sprkkr.sprkkr.structure.AtomData method)
(ase2sprkkr.sprkkr.structure.LayerData method)
(ase2sprkkr.sprkkr.test.init_tests.extdict method)
(ase2sprkkr.sprkkr.test.init_tests.TestCase method)
(ase2sprkkr.sprkkr.test.test_arpes.TestCalculator method)
(ase2sprkkr.sprkkr.test.test_build.TestBuild method)
(ase2sprkkr.sprkkr.test.test_calculator.TestCalculator method)
(ase2sprkkr.sprkkr.test.test_occupation.test method)
(ase2sprkkr.sprkkr.test.test_sites.TestSites method)
(ase2sprkkr.sprkkr.test.test_spacegroup_info.Test method)
(ase2sprkkr.sprkkr.test.test_sprkkr_atoms.TestSPRKKRAtoms method)
(ase2sprkkr.sprkkr.test.test_sysfile.TestSysfile method)
(ase2sprkkr.tools.test.init_tests.extdict method)
(ase2sprkkr.tools.test.init_tests.TestCase method)
(ase2sprkkr.tools.test.test_tools.TestCommon method)
(ase2sprkkr.visualise.plot.Multiplot method)
_abc_impl (ase2sprkkr.asr.core.results.DictEncoder attribute)
(ase2sprkkr.asr.core.results.HTMLEncoder attribute)
(ase2sprkkr.asr.core.results.JSONEncoder attribute)
(ase2sprkkr.asr.core.results.ResultEncoder attribute)
(ase2sprkkr.asr.core.results.WebPanelEncoder attribute)
(ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator attribute)
(ase2sprkkr.asr.test.test_core_results.MyWebPanel attribute)
(ase2sprkkr.common.grammar.SkipToRegex attribute)
(ase2sprkkr.common.grammar.White attribute)
(ase2sprkkr.potentials.custom_potential_section.CustomSectionToken attribute)
(ase2sprkkr.sprkkr.calculator.SPRKKR attribute)
_add() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
_add_entry() (ase2sprkkr.bindings.nomad.nomad.NomadArchive method)
_add_hooks_to_grammar() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
_advance_counter() (ase2sprkkr.sprkkr.calculator.SPRKKR method)
_allow_duplicates_of() (ase2sprkkr.common.container_definitions.ContainerDefinition method)
_arithmetic_values (ase2sprkkr.output_files.definitions.bsf.BSFOutputFile attribute)
(ase2sprkkr.output_files.definitions.spc.ARPESOutputFile attribute)
_as_dict() (ase2sprkkr.common.configuration.Configuration method)
(ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.options.BaseOption method)
(ase2sprkkr.common.options.DummyStub method)
(ase2sprkkr.common.options.Option method)
_assert_arithmetic() (ase2sprkkr.output_files.definitions.bsf.BSFOutputFile method)
(ase2sprkkr.output_files.definitions.spc.ARPESOutputFile method)
_atoms2symmetry_gpaw() (in module ase2sprkkr.asr.utils.symmetry)
_calc_args (ase2sprkkr.ase.test.init_tests.TestCase attribute)
(ase2sprkkr.bindings.tests.init_tests.TestCase attribute)
(ase2sprkkr.bindings.xband.tests.init_tests.TestCase attribute)
(ase2sprkkr.common.init_tests.TestCase attribute)
(ase2sprkkr.common.test.init_tests.TestCase attribute)
(ase2sprkkr.input_parameters.test.init_tests.TestCase attribute)
(ase2sprkkr.output_files.test.init_tests.TestCase attribute)
(ase2sprkkr.outputs.test.init_tests.TestCase attribute)
(ase2sprkkr.potentials.test.init_tests.TestCase attribute)
(ase2sprkkr.sprkkr.test.init_tests.TestCase attribute)
(ase2sprkkr.tools.test.init_tests.TestCase attribute)
_call_function() (in module ase2sprkkr.common.subprocess)
_check_arithmetic() (ase2sprkkr.output_files.definitions.Arithmetic method)
(ase2sprkkr.output_files.definitions.dos.DOS method)
(ase2sprkkr.output_files.output_files.Arithmetic method)
_check_array_access() (ase2sprkkr.common.options.Option method)
_check_n_electrons() (ase2sprkkr.sprkkr.atomic_types.AtomicType method)
_clear() (ase2sprkkr.sprkkr.radial.RadialPotential method)
(ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh method)
_clear_cache() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method)
_clear_computed() (ase2sprkkr.output_files.definitions.dos.DOSOutputFile method)
_clear_data() (ase2sprkkr.sprkkr.occupations.Occupation method)
(ase2sprkkr.sprkkr.sites.Site method)
(ase2sprkkr.sprkkr.sites.SiteType method)
_clear_symbol_cache() (ase2sprkkr.sprkkr.atomic_types.AtomicType method)
_clearing_property() (in module ase2sprkkr.sprkkr.radial_meshes)
_construct_coordinates() (ase2sprkkr.asr.chc.ConvexHullReference method)
_container (ase2sprkkr.common.configuration.Configuration attribute)
_copy_args (ase2sprkkr.input_parameters.definitions.sections.TauSection attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputSectionDefinition attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputValueDefinition attribute)
_copy_excluded_args (ase2sprkkr.common.configuration_definitions.BaseDefinition attribute)
(ase2sprkkr.common.configuration_definitions.RealItemDefinition attribute)
(ase2sprkkr.common.value_definitions.ValueDefinition attribute)
_create_dangerous_value() (ase2sprkkr.common.options.Option method)
_create_dos() (ase2sprkkr.output_files.definitions.dos.DOSOutputFile method)
_create_grammar() (ase2sprkkr.common.configuration_definitions.SeparatorDefinition method)
(ase2sprkkr.common.configuration_definitions.Stub method)
(ase2sprkkr.common.container_definitions.ConfigurationRootDefinition method)
(ase2sprkkr.common.container_definitions.ContainerDefinition method)
(ase2sprkkr.common.generated_configuration_definitions.Length method)
(ase2sprkkr.common.value_definitions.ValueDefinition method)
_create_mapping() (ase2sprkkr.common.unique_values.UniqueValuesMapping static method)
_definition (ase2sprkkr.common.configuration.Configuration attribute)
_definitions (ase2sprkkr.input_parameters.input_parameters.InputParameters attribute)
_depends_on() (ase2sprkkr.potentials.custom_potential_section.CustomPotentialSection method)
(ase2sprkkr.potentials.definitions.sections.scf_info.ScfInfoSection method)
(ase2sprkkr.potentials.definitions.sections.sites.SitesSection method)
(ase2sprkkr.potentials.potential_sections.ASEArraySection method)
(ase2sprkkr.potentials.potential_sections.AtomicTypePotentialSection method)
(ase2sprkkr.potentials.potential_sections.PotentialSectionTrait method)
_description (ase2sprkkr.common.configuration_definitions.RealItemDefinition attribute)
_description_indentation (ase2sprkkr.common.configuration_definitions.RealItemDefinition attribute)
_dict_from_named_values() (ase2sprkkr.common.container_definitions.ContainerDefinition static method)
_do_arithmetic() (ase2sprkkr.output_files.definitions.Arithmetic method)
(ase2sprkkr.output_files.definitions.dos.DOS method)
(ase2sprkkr.output_files.output_files.Arithmetic method)
_dtype_condition (ase2sprkkr.common.grammar_types.arrays.Array property)
_enriching_classes (ase2sprkkr.common.value_definitions.InheritingValueModifier attribute)
_fast_atoms() (in module ase2sprkkr.sprkkr.test.test_calculator)
_find_key() (ase2sprkkr.sprkkr.occupations.Occupation method)
_find_member() (ase2sprkkr.common.configuration.Configuration method)
_find_members() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.options.BaseOption method)
_first_section_has_to_be_first() (ase2sprkkr.common.container_definitions.ContainerDefinition method)
_generic_info() (ase2sprkkr.common.container_definitions.SectionDefinition method)
(ase2sprkkr.common.value_definitions.ValueDefinition method)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition method)
(ase2sprkkr.potentials.potential_definitions.PotentialDefinition method)
_get() (ase2sprkkr.asr.core.results.MetaData method)
(ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.sprkkr.calculator.FilenameTemplator method)
_get_all_eigenvalues() (in module ase2sprkkr.asr.test.test_emasses)
_get_band_gap() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
_get_berry_phases() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
_get_copy_args() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
(ase2sprkkr.common.value_definitions.ValueDefinition method)
_get_dipole_moment() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
_get_fermi_level() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
_get_forces() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
_get_hform_data() (ase2sprkkr.asr.chc.Intermediate method)
_get_magmom() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
_get_magmoms() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
_get_member() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
_get_path() (ase2sprkkr.common.configuration.Configuration method)
_get_potential_energy() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
_get_root_container() (ase2sprkkr.common.configuration.Configuration method)
_get_scaled_positions() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
_get_setup() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
_get_setup_fingerprint() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
_get_setup_nvalence() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
_get_setup_symbol() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
_get_setups() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
_get_stress() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
_get_suffix() (in module ase2sprkkr.config)
_get_webcontent() (in module ase2sprkkr.asr.test.fixtures)
_getitem() (ase2sprkkr.common.options.Option method)
_grammar (ase2sprkkr.common.configuration_definitions.BaseDefinition property)
(ase2sprkkr.common.configuration_definitions.ControlDefinition attribute)
(ase2sprkkr.common.configuration_definitions.Ignored attribute)
(ase2sprkkr.common.generated_configuration_definitions.BaseGeneratedValueDefinition attribute)
(ase2sprkkr.common.grammar_types.basic.BlankSeparator attribute)
(ase2sprkkr.common.grammar_types.basic.Bool attribute)
(ase2sprkkr.common.grammar_types.basic.Date attribute)
(ase2sprkkr.common.grammar_types.basic.Flag attribute)
(ase2sprkkr.common.grammar_types.basic.IntBool attribute)
(ase2sprkkr.common.grammar_types.basic.Integer attribute)
(ase2sprkkr.common.grammar_types.basic.LineString attribute)
(ase2sprkkr.common.grammar_types.basic.QString attribute)
(ase2sprkkr.common.grammar_types.basic.Real attribute)
(ase2sprkkr.common.grammar_types.basic.Separator property)
(ase2sprkkr.common.grammar_types.basic.String attribute)
(ase2sprkkr.common.grammar_types.basic.Unsigned attribute)
(ase2sprkkr.common.grammar_types.data.Prefixed property)
(ase2sprkkr.common.grammar_types.data.RestOfTheFile attribute)
(ase2sprkkr.common.value_definitions.ValueDefinition property)
(ase2sprkkr.outputs.readers.scf.RealOrStars attribute)
(ase2sprkkr.potentials.custom_potential_section.SectionString attribute)
_grammar() (ase2sprkkr.common.configuration_definitions.Gather method)
(ase2sprkkr.common.grammar_types.arrays.Sequence method)
(ase2sprkkr.common.grammar_types.arrays.Table method)
(ase2sprkkr.common.grammar_types.basic.BaseRealWithUnits method)
(ase2sprkkr.common.grammar_types.data.NumpyArray method)
(ase2sprkkr.common.grammar_types.data.RawData method)
_grammar_name() (ase2sprkkr.common.grammar_types.arrays.Complex method)
(ase2sprkkr.common.grammar_types.basic.BlankSeparator method)
(ase2sprkkr.common.grammar_types.basic.Separator method)
_grammar_of_name() (ase2sprkkr.common.configuration_definitions.RealItemDefinition method)
_grammar_of_value() (ase2sprkkr.common.value_definitions.ValueDefinition method)
_grammar_of_values() (ase2sprkkr.common.container_definitions.ContainerDefinition method)
_grammar_units() (ase2sprkkr.common.grammar_types.basic.BaseRealWithUnits method)
_has_data() (ase2sprkkr.potentials.potential_sections.AtomicTypePotentialSection method)
_hooked_grammar() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
_info (ase2sprkkr.common.configuration_definitions.RealItemDefinition attribute)
_init() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
_init_members_from_the_definition() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
_interactive_member_name() (ase2sprkkr.common.configuration_containers.ConfigurationContainer static method)
_just_one_type() (ase2sprkkr.sprkkr.sites.SiteType method)
_known_data_keys (ase2sprkkr.asr.bandstructure.Result attribute)
(ase2sprkkr.asr.berry.Result attribute)
(ase2sprkkr.asr.borncharges.Result attribute)
(ase2sprkkr.asr.bse.Result attribute)
(ase2sprkkr.asr.chc.Result attribute)
(ase2sprkkr.asr.convex_hull.Result attribute)
(ase2sprkkr.asr.deformationpotentials.Result attribute)
(ase2sprkkr.asr.emasses.Result attribute)
(ase2sprkkr.asr.fermisurface.Result attribute)
(ase2sprkkr.asr.gs.GapsResult attribute)
(ase2sprkkr.asr.gs.Result attribute)
(ase2sprkkr.asr.gs.VacuumLevelResults attribute)
(ase2sprkkr.asr.gw.Result attribute)
(ase2sprkkr.asr.hse.Result attribute)
(ase2sprkkr.asr.infraredpolarizability.Result attribute)
(ase2sprkkr.asr.magnetic_anisotropy.Result attribute)
(ase2sprkkr.asr.magstate.Result attribute)
(ase2sprkkr.asr.pdos.Result attribute)
(ase2sprkkr.asr.phonons.Result attribute)
(ase2sprkkr.asr.phonopy.Result attribute)
(ase2sprkkr.asr.piezoelectrictensor.Result attribute)
(ase2sprkkr.asr.plasmafrequency.Result attribute)
(ase2sprkkr.asr.polarizability.Result attribute)
(ase2sprkkr.asr.projected_bandstructure.Result attribute)
(ase2sprkkr.asr.raman.Result attribute)
(ase2sprkkr.asr.relax.Result attribute)
(ase2sprkkr.asr.stiffness.Result attribute)
(ase2sprkkr.asr.structureinfo.Result attribute)
(ase2sprkkr.asr.test.test_core_results.MyResult attribute)
(ase2sprkkr.asr.test.test_core_results.MyResultVer0 attribute)
_match_task_regex (ase2sprkkr.outputs.task_result.TaskResult attribute)
_mendeleev_module (ase2sprkkr.sprkkr.atomic_types.AtomicType attribute)
_n_lines_grammar() (ase2sprkkr.common.grammar_types.data.RawData method)
_nktab_value() (in module ase2sprkkr.input_parameters.definitions.sections)
_NO_DEFAULT (ase2sprkkr.common.generated_configuration_definitions.Length attribute)
_normalize() (ase2sprkkr.sprkkr.occupations.Occupation method)
_numpy_type (ase2sprkkr.common.grammar_types.arrays.Table property)
_occupation (ase2sprkkr.sprkkr.occupations.Occupation attribute)
_open_file() (ase2sprkkr.sprkkr.calculator.SPRKKR method)
_pack_value() (ase2sprkkr.common.options.Option method)
_permutecontain() (in module ase2sprkkr.asr.chc)
_post_set() (ase2sprkkr.common.options.Option method)
_print_output (ase2sprkkr.ase.test.init_tests.TestCase attribute)
(ase2sprkkr.bindings.tests.init_tests.TestCase attribute)
(ase2sprkkr.bindings.xband.tests.init_tests.TestCase attribute)
(ase2sprkkr.common.init_tests.TestCase attribute)
(ase2sprkkr.common.test.init_tests.TestCase attribute)
(ase2sprkkr.input_parameters.test.init_tests.TestCase attribute)
(ase2sprkkr.output_files.test.init_tests.TestCase attribute)
(ase2sprkkr.outputs.test.init_tests.TestCase attribute)
(ase2sprkkr.potentials.test.init_tests.TestCase attribute)
(ase2sprkkr.sprkkr.test.init_tests.TestCase attribute)
(ase2sprkkr.tools.test.init_tests.TestCase attribute)
_promote_if_other() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
_resolve_spin() (ase2sprkkr.output_files.definitions.dos.DOSOutputFile static method)
_resource() (ase2sprkkr.bindings.nomad.nomad.NomadEntry method)
_rev_grammar (ase2sprkkr.common.grammar_types.basic.IntBool attribute)
_save_to_file() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.configuration_definitions.Gather method)
(ase2sprkkr.common.configuration_definitions.Ignored method)
(ase2sprkkr.common.configuration_definitions.SeparatorDefinition method)
(ase2sprkkr.common.configuration_definitions.Stub method)
(ase2sprkkr.common.container_definitions.ContainerDefinition method)
(ase2sprkkr.common.options.BaseOption method)
(ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method)
(ase2sprkkr.common.value_definitions.ValueDefinition method)
_sections() (in module ase2sprkkr.potentials.definitions.sections)
_set() (ase2sprkkr.asr.core.results.MetaData method)
(ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.options.Option method)
(ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method)
_set_convert_action() (ase2sprkkr.common.grammar_types.arrays.Array method)
_set_from_atoms (ase2sprkkr.sprkkr.configuration.ConfigurationValueDefinition property)
_set_from_atoms() (ase2sprkkr.potentials.custom_potential_section.CustomPotentialSection method)
(ase2sprkkr.potentials.definitions.sections.global_system_parameter.GlobalSystemParameter method)
(ase2sprkkr.potentials.definitions.sections.lattice.LatticeSection method)
(ase2sprkkr.potentials.definitions.sections.mesh_information.MeshInformationSection method)
(ase2sprkkr.potentials.definitions.sections.occupation.OccupationSection method)
(ase2sprkkr.potentials.definitions.sections.reference_system.ReferenceSystemSection method)
(ase2sprkkr.potentials.definitions.sections.scf_info.ScfInfoSection method)
(ase2sprkkr.potentials.definitions.sections.sites.SitesSection method)
(ase2sprkkr.potentials.potential_sections.ASEArraySection method)
(ase2sprkkr.potentials.potential_sections.AtomicTypePotentialSection method)
(ase2sprkkr.potentials.potential_sections.PotentialSectionTrait method)
(ase2sprkkr.potentials.potential_sections.UniqueListSection method)
(ase2sprkkr.sprkkr.configuration.ConfigurationSectionTrait method)
(ase2sprkkr.sprkkr.configuration.ConfigurationValue method)
(ase2sprkkr.sprkkr.configuration.CustomConfigurationValue method)
_set_item() (ase2sprkkr.common.options.Option method)
_string() (ase2sprkkr.common.grammar_types.arrays.Array method)
(ase2sprkkr.common.grammar_types.arrays.Complex method)
(ase2sprkkr.common.grammar_types.arrays.Sequence method)
(ase2sprkkr.common.grammar_types.arrays.Table method)
(ase2sprkkr.common.grammar_types.basic.BlankSeparator method)
(ase2sprkkr.common.grammar_types.basic.Bool method)
(ase2sprkkr.common.grammar_types.basic.Date method)
(ase2sprkkr.common.grammar_types.basic.IntBool method)
(ase2sprkkr.common.grammar_types.basic.Separator method)
(ase2sprkkr.common.grammar_types.data.NumpyArray method)
(ase2sprkkr.common.grammar_types.data.Prefixed method)
(ase2sprkkr.common.grammar_types.data.RawData method)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
_test_types() (ase2sprkkr.common.test.test_grammar_types.TestGrammar method)
_tuple_with_my_name() (ase2sprkkr.common.configuration_definitions.RealItemDefinition method)
(ase2sprkkr.common.container_definitions.ConfigurationRootDefinition method)
_unpack_value() (ase2sprkkr.common.options.Option method)
_update_atoms() (ase2sprkkr.potentials.custom_potential_section.CustomPotentialSection method)
(ase2sprkkr.potentials.definitions.sections.lattice.LatticeSection method)
(ase2sprkkr.potentials.definitions.sections.mesh_information.MeshInformationSection method)
(ase2sprkkr.potentials.definitions.sections.occupation.OccupationSection method)
(ase2sprkkr.potentials.definitions.sections.scf_info.ScfInfoSection method)
(ase2sprkkr.potentials.definitions.sections.sites.SitesSection method)
(ase2sprkkr.potentials.potential_sections.ASEArraySection method)
(ase2sprkkr.potentials.potential_sections.AtomicTypePotentialSection method)
(ase2sprkkr.potentials.potential_sections.PotentialSectionTrait method)
(ase2sprkkr.potentials.potential_sections.UniqueListSection method)
(ase2sprkkr.sprkkr.occupations.Occupation method)
_validate() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.grammar_types.arrays.Array method)
(ase2sprkkr.common.grammar_types.arrays.Complex method)
(ase2sprkkr.common.grammar_types.arrays.Sequence method)
(ase2sprkkr.common.grammar_types.arrays.Table method)
(ase2sprkkr.common.grammar_types.basic.BaseRealWithUnits method)
(ase2sprkkr.common.grammar_types.basic.BaseString method)
(ase2sprkkr.common.grammar_types.basic.BasicSeparator method)
(ase2sprkkr.common.grammar_types.basic.FixedPointNumber method)
(ase2sprkkr.common.grammar_types.basic.Flag method)
(ase2sprkkr.common.grammar_types.basic.Keyword method)
(ase2sprkkr.common.grammar_types.basic.Number method)
(ase2sprkkr.common.grammar_types.basic.ObjectNumber method)
(ase2sprkkr.common.grammar_types.basic.Unsigned method)
(ase2sprkkr.common.grammar_types.data.NumpyArray method)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
(ase2sprkkr.common.grammar_types.grammar_type.TypedGrammarType method)
(ase2sprkkr.common.options.Dummy method)
(ase2sprkkr.common.options.Option method)
(ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method)
_validate_bc() (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline static method)
_validate_section() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
_value_class (ase2sprkkr.potentials.definitions.sections.mesh_information.MeshInformationSection attribute)
(ase2sprkkr.potentials.definitions.sections.reference_system.ReferenceSystemSection attribute)
(ase2sprkkr.potentials.definitions.sections.types.TypesSection attribute)
(ase2sprkkr.potentials.potential_sections.UniqueListSection attribute)
_value_name (ase2sprkkr.potentials.definitions.sections.mesh_information.MeshInformationSection attribute)
(ase2sprkkr.potentials.definitions.sections.reference_system.ReferenceSystemSection attribute)
(ase2sprkkr.potentials.definitions.sections.types.TypesSection attribute)
(ase2sprkkr.potentials.potential_sections.UniqueListSection attribute)
_value_or_default() (ase2sprkkr.common.options.Option method)
_valueError() (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
_values() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
_wraps() (ase2sprkkr.outputs.task_result.KkrProcess method)
_written_value() (ase2sprkkr.common.options.Option method)
A
a (ase2sprkkr.asr.relax.Result property)
(ase2sprkkr.asr.test.test_core_results.MyResult property)
(ase2sprkkr.asr.test.test_core_results.MyResultVer0 property)
absorption() (in module ase2sprkkr.asr.bse)
accept_value() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
(ase2sprkkr.common.container_definitions.SectionDefinition method)
accepted_keys (ase2sprkkr.asr.core.results.MetaData attribute)
add() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.parsing_results.ArrayKey method)
(ase2sprkkr.common.parsing_results.DictKey method)
(ase2sprkkr.common.parsing_results.IgnoredKey method)
(ase2sprkkr.common.parsing_results.RepeatedKey method)
(ase2sprkkr.common.parsing_results.ValidateKey method)
(ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method)
(ase2sprkkr.sprkkr.occupations.Occupation method)
add_bs_pbe() (in module ase2sprkkr.asr.bandstructure)
add_called_class_as_argument() (in module ase2sprkkr.common.decorators)
add_debug_hook() (in module ase2sprkkr.common.debug)
add_empty_spheres() (in module ase2sprkkr.bindings.empty_spheres)
add_entry() (ase2sprkkr.bindings.nomad.nomad.NomadArchive method)
add_fermi() (in module ase2sprkkr.asr.fermisurface)
add_grammar() (ase2sprkkr.common.grammar_types.arrays.SpecialColumn method)
add_grammar_hook() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
add_header_grammar() (ase2sprkkr.common.grammar_types.arrays.SpecialColumn method)
add_hook() (ase2sprkkr.common.options.Option method)
add_ignored() (ase2sprkkr.common.container_definitions.ConfigurationRootDefinition method)
(ase2sprkkr.output_files.output_files_definitions.OutputFileDefinition method)
add_region() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
add_symlink() (ase2sprkkr.bindings.nomad.nomad.NomadArchive method)
add_to_signature() (in module ase2sprkkr.common.decorators)
addConditionEx() (in module ase2sprkkr.common.grammar)
added_to_container() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
(ase2sprkkr.common.configuration_definitions.Switch method)
(ase2sprkkr.common.grammar_types.data.RawData method)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
(ase2sprkkr.common.value_definitions.ValueDefinition method)
additional_data_description() (ase2sprkkr.common.container_definitions.ContainerDefinition method)
(ase2sprkkr.common.value_definitions.ValueDefinition method)
additional_description() (ase2sprkkr.common.grammar_types.basic.Keyword method)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
addParseActionEx() (in module ase2sprkkr.common.grammar)
after_format (ase2sprkkr.common.grammar_types.grammar_type.GrammarType attribute)
all_member_names() (ase2sprkkr.common.container_definitions.ContainerDefinition method)
all_names_in_grammar() (ase2sprkkr.common.configuration_definitions.RealItemDefinition method)
(ase2sprkkr.common.configuration_definitions.VirtualDefinition method)
all_values() (ase2sprkkr.common.configuration_definitions.Switch method)
allow_duplication() (ase2sprkkr.common.configuration_definitions.RealItemDefinition method)
(ase2sprkkr.common.container_definitions.ContainerDefinition method)
(ase2sprkkr.common.value_definitions.ValueDefinition method)
allowed() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
allowed_types (ase2sprkkr.common.grammar_types.arrays.Complex attribute)
(ase2sprkkr.common.grammar_types.basic.BaseBool attribute)
(ase2sprkkr.common.grammar_types.basic.BaseString attribute)
(ase2sprkkr.common.grammar_types.basic.Date attribute)
(ase2sprkkr.common.grammar_types.basic.FixedPointNumber attribute)
(ase2sprkkr.common.grammar_types.basic.Integer attribute)
(ase2sprkkr.common.grammar_types.basic.Number attribute)
(ase2sprkkr.common.grammar_types.basic.QString attribute)
(ase2sprkkr.common.grammar_types.basic.Real attribute)
(ase2sprkkr.common.grammar_types.grammar_type.TypedGrammarType attribute)
(ase2sprkkr.sprkkr.sprkkr_grammar_types.AtomicType attribute)
(ase2sprkkr.sprkkr.sprkkr_grammar_types.Site attribute)
(in module ase2sprkkr.common.alternative_types)
almost_equal_precision() (ase2sprkkr.ase.test.init_tests.TestCase class method)
(ase2sprkkr.bindings.tests.init_tests.TestCase class method)
(ase2sprkkr.bindings.xband.tests.init_tests.TestCase class method)
(ase2sprkkr.common.init_tests.TestCase class method)
(ase2sprkkr.common.test.init_tests.TestCase class method)
(ase2sprkkr.input_parameters.test.init_tests.TestCase class method)
(ase2sprkkr.output_files.test.init_tests.TestCase class method)
(ase2sprkkr.outputs.test.init_tests.TestCase class method)
(ase2sprkkr.potentials.test.init_tests.TestCase class method)
(ase2sprkkr.sprkkr.test.init_tests.TestCase class method)
(ase2sprkkr.tools.test.init_tests.TestCase class method)
alpha (ase2sprkkr.asr.relax.Result property)
alpha0x_w (ase2sprkkr.asr.polarizability.Result property)
alpha0y_w (ase2sprkkr.asr.polarizability.Result property)
alpha0z_w (ase2sprkkr.asr.polarizability.Result property)
alpha_wvv (ase2sprkkr.asr.infraredpolarizability.Result property)
alphax (ase2sprkkr.asr.infraredpolarizability.Result property)
alphax_el (ase2sprkkr.asr.polarizability.Result property)
alphax_lat (ase2sprkkr.asr.infraredpolarizability.Result property)
alphax_w (ase2sprkkr.asr.polarizability.Result property)
alphay (ase2sprkkr.asr.infraredpolarizability.Result property)
alphay_el (ase2sprkkr.asr.polarizability.Result property)
alphay_lat (ase2sprkkr.asr.infraredpolarizability.Result property)
alphay_w (ase2sprkkr.asr.polarizability.Result property)
alphaz (ase2sprkkr.asr.infraredpolarizability.Result property)
alphaz_el (ase2sprkkr.asr.polarizability.Result property)
alphaz_lat (ase2sprkkr.asr.infraredpolarizability.Result property)
alphaz_w (ase2sprkkr.asr.polarizability.Result property)
analyze() (ase2sprkkr.asr.test.mocks.gpaw.symmetry.Symmetry method)
antiderivative() (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline method)
aperiodic_times() (in module ase2sprkkr.ase.build)
append_id_to_filename() (in module ase2sprkkr.common.tools)
append_job() (in module ase2sprkkr.asr.core.cli)
append_references() (in module ase2sprkkr.asr.chc)
apply_format() (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
apply_on_atoms() (ase2sprkkr.sprkkr.io_data.ReadIoData method)
apply_substitution() (in module ase2sprkkr.asr.setup.decorate)
ar() (in module ase2sprkkr.input_parameters.test.test_input_parameters)
are_equivalent() (ase2sprkkr.common.unique_values.UniqueValuesMapping static method)
are_sites_inited() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method)
(ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
args (ase2sprkkr.asr.core.results.ObjectDescription property)
Arithmetic (class in ase2sprkkr.output_files.definitions)
(class in ase2sprkkr.output_files.output_files)
ARPESDefinition (class in ase2sprkkr.output_files.definitions.spc)
ARPESOutputFile (class in ase2sprkkr.output_files.definitions.spc)
ArpesProcess (class in ase2sprkkr.outputs.readers.arpes)
ArpesResult (class in ase2sprkkr.outputs.readers.arpes)
arr_testfce() (in module ase2sprkkr.ase.test.init_tests)
(in module ase2sprkkr.bindings.tests.init_tests)
(in module ase2sprkkr.bindings.xband.tests.init_tests)
(in module ase2sprkkr.common.init_tests)
(in module ase2sprkkr.common.test.init_tests)
(in module ase2sprkkr.input_parameters.test.init_tests)
(in module ase2sprkkr.output_files.test.init_tests)
(in module ase2sprkkr.outputs.test.init_tests)
(in module ase2sprkkr.potentials.test.init_tests)
(in module ase2sprkkr.sprkkr.test.init_tests)
(in module ase2sprkkr.tools.test.init_tests)
ARRAY (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated attribute)
(ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated.Type attribute)
Array (class in ase2sprkkr.common.grammar_types.arrays)
array_access (ase2sprkkr.common.grammar_types.arrays.Array attribute)
(ase2sprkkr.common.grammar_types.arrays.Complex attribute)
(ase2sprkkr.common.grammar_types.arrays.Table attribute)
(ase2sprkkr.common.grammar_types.data.NumpyArray attribute)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType attribute)
array_name (ase2sprkkr.potentials.definitions.sections.charge_moments.ChargeMomentsSectionDefinition attribute)
(ase2sprkkr.potentials.definitions.sections.host_madelung_potential.HostMadelungPotentialSectionDefinition attribute)
ArrayKey (class in ase2sprkkr.common.parsing_results)
ArrayKey.ResultClass (class in ase2sprkkr.common.parsing_results)
arrays (ase2sprkkr.sprkkr.atoms_region.AtomsRegion property)
as_array() (ase2sprkkr.output_files.definitions.UnknownDataValue method)
(ase2sprkkr.output_files.output_files.UnknownDataValue method)
as_dict (ase2sprkkr.sprkkr.occupations.Occupation property)
as_dict() (ase2sprkkr.common.configuration.Configuration method)
(ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method)
as_dict_getter() (ase2sprkkr.common.configuration.Configuration static method)
as_integer() (in module ase2sprkkr.common.misc)
as_tuple() (ase2sprkkr.sprkkr.moments.Moments method)
ase2sprkkr
module
ase2sprkkr.ase
module
ase2sprkkr.ase.build
module
ase2sprkkr.ase.io
module
ase2sprkkr.ase.pbc
module
ase2sprkkr.ase.register
module
ase2sprkkr.ase.symbols
module
ase2sprkkr.ase.test
module
ase2sprkkr.ase.test.init_tests
module
ase2sprkkr.ase.test.test_build
module
ase2sprkkr.ase.visualise
module
ase2sprkkr.asr
module
ase2sprkkr.asr.asr
module
ase2sprkkr.asr.bader
module
ase2sprkkr.asr.bandstructure
module
ase2sprkkr.asr.berry
module
ase2sprkkr.asr.borncharges
module
ase2sprkkr.asr.bse
module
ase2sprkkr.asr.calculators
module
ase2sprkkr.asr.chc
module
ase2sprkkr.asr.convex_hull
module
ase2sprkkr.asr.core
module
ase2sprkkr.asr.core.cli
module
ase2sprkkr.asr.core.command
module
ase2sprkkr.asr.core.fix_old_files
module
ase2sprkkr.asr.core.material
module
ase2sprkkr.asr.core.results
module
ase2sprkkr.asr.core.types
module
ase2sprkkr.asr.core.utils
module
ase2sprkkr.asr.database
module
ase2sprkkr.asr.database.browser
module
ase2sprkkr.asr.database.check
module
ase2sprkkr.asr.database.clonetree
module
ase2sprkkr.asr.database.duplicates
module
ase2sprkkr.asr.database.material_fingerprint
module
ase2sprkkr.asr.database.merge
module
ase2sprkkr.asr.database.rmsd
module
ase2sprkkr.asr.database.templates
module
ase2sprkkr.asr.database.totree
module
ase2sprkkr.asr.defectformation
module
ase2sprkkr.asr.deformationpotentials
module
ase2sprkkr.asr.dimensionality
module
ase2sprkkr.asr.dos
module
ase2sprkkr.asr.emasses
module
ase2sprkkr.asr.exchange
module
ase2sprkkr.asr.fere
module
ase2sprkkr.asr.fermisurface
module
ase2sprkkr.asr.formalpolarization
module
ase2sprkkr.asr.gs
module
ase2sprkkr.asr.gw
module
ase2sprkkr.asr.hse
module
ase2sprkkr.asr.infraredpolarizability
module
ase2sprkkr.asr.magnetic_anisotropy
module
ase2sprkkr.asr.magstate
module
ase2sprkkr.asr.pdos
module
ase2sprkkr.asr.phonons
module
ase2sprkkr.asr.phonopy
module
ase2sprkkr.asr.piezoelectrictensor
module
ase2sprkkr.asr.plasmafrequency
module
ase2sprkkr.asr.polarizability
module
ase2sprkkr.asr.projected_bandstructure
module
ase2sprkkr.asr.push
module
ase2sprkkr.asr.raman
module
ase2sprkkr.asr.relax
module
ase2sprkkr.asr.setinfo
module
ase2sprkkr.asr.setup
module
ase2sprkkr.asr.setup.decorate
module
ase2sprkkr.asr.setup.defects
module
ase2sprkkr.asr.setup.displacements
module
ase2sprkkr.asr.setup.magnetize
module
ase2sprkkr.asr.setup.materials
module
ase2sprkkr.asr.setup.params
module
ase2sprkkr.asr.setup.scanparams
module
ase2sprkkr.asr.setup.strains
module
ase2sprkkr.asr.setup.symmetrize
module
ase2sprkkr.asr.stiffness
module
ase2sprkkr.asr.structureinfo
module
ase2sprkkr.asr.test
module
ase2sprkkr.asr.test.acceptance
module
ase2sprkkr.asr.test.acceptance.test_borncharges
module
ase2sprkkr.asr.test.acceptance.test_piezoelectrictensor
module
ase2sprkkr.asr.test.acceptance.test_relax
module
ase2sprkkr.asr.test.conftest
module
ase2sprkkr.asr.test.fixtures
module
ase2sprkkr.asr.test.materials
module
ase2sprkkr.asr.test.mocks
module
ase2sprkkr.asr.test.mocks.gpaw
module
ase2sprkkr.asr.test.mocks.gpaw.berryphase
module
ase2sprkkr.asr.test.mocks.gpaw.calculator
module
ase2sprkkr.asr.test.mocks.gpaw.hybrids
module
ase2sprkkr.asr.test.mocks.gpaw.hybrids.eigenvalues
module
ase2sprkkr.asr.test.mocks.gpaw.kpt_descriptor
module
ase2sprkkr.asr.test.mocks.gpaw.mpi
module
ase2sprkkr.asr.test.mocks.gpaw.occupations
module
ase2sprkkr.asr.test.mocks.gpaw.response
module
ase2sprkkr.asr.test.mocks.gpaw.response.bse
module
ase2sprkkr.asr.test.mocks.gpaw.response.df
module
ase2sprkkr.asr.test.mocks.gpaw.response.g0w0
module
ase2sprkkr.asr.test.mocks.gpaw.spinorbit
module
ase2sprkkr.asr.test.mocks.gpaw.symmetry
module
ase2sprkkr.asr.test.mocks.gpaw.utilities
module
ase2sprkkr.asr.test.mocks.gpaw.utilities.dos
module
ase2sprkkr.asr.test.mocks.gpaw.utilities.ibz2bz
module
ase2sprkkr.asr.test.mocks.gpaw.utilities.progressbar
module
ase2sprkkr.asr.test.mocks.gpaw.xc
module
ase2sprkkr.asr.test.mocks.gpaw.xc.exx
module
ase2sprkkr.asr.test.mocks.gpaw.xc.tools
module
ase2sprkkr.asr.test.test_bandstructure
module
ase2sprkkr.asr.test.test_berry
module
ase2sprkkr.asr.test.test_borncharges
module
ase2sprkkr.asr.test.test_bse
module
ase2sprkkr.asr.test.test_cli
module
ase2sprkkr.asr.test.test_convex_hull
module
ase2sprkkr.asr.test.test_core
module
ase2sprkkr.asr.test.test_core_material
module
ase2sprkkr.asr.test.test_core_results
module
ase2sprkkr.asr.test.test_database_duplicates
module
ase2sprkkr.asr.test.test_database_fromtree
module
ase2sprkkr.asr.test.test_database_rmsd
module
ase2sprkkr.asr.test.test_database_totree
module
ase2sprkkr.asr.test.test_dimensionality
module
ase2sprkkr.asr.test.test_emasses
module
ase2sprkkr.asr.test.test_fixtures
module
ase2sprkkr.asr.test.test_formalpolarization
module
ase2sprkkr.asr.test.test_gs
module
ase2sprkkr.asr.test.test_gw
module
ase2sprkkr.asr.test.test_hse
module
ase2sprkkr.asr.test.test_pdos
module
ase2sprkkr.asr.test.test_phonons
module
ase2sprkkr.asr.test.test_phonopy
module
ase2sprkkr.asr.test.test_piezoelectrictensor
module
ase2sprkkr.asr.test.test_plasmafrequency
module
ase2sprkkr.asr.test.test_polarizability
module
ase2sprkkr.asr.test.test_projected_bandstructure
module
ase2sprkkr.asr.test.test_raman
module
ase2sprkkr.asr.test.test_relax
module
ase2sprkkr.asr.test.test_setinfo
module
ase2sprkkr.asr.test.test_setup_decorate
module
ase2sprkkr.asr.test.test_setup_displacements
module
ase2sprkkr.asr.test.test_setup_magnetize
module
ase2sprkkr.asr.test.test_setup_materials
module
ase2sprkkr.asr.test.test_setup_scanparams
module
ase2sprkkr.asr.test.test_setup_strains
module
ase2sprkkr.asr.test.test_setup_symmetrize
module
ase2sprkkr.asr.test.test_stiffness
module
ase2sprkkr.asr.utils
module
ase2sprkkr.asr.utils.args
module
ase2sprkkr.asr.utils.calculator_utils
module
ase2sprkkr.asr.utils.gpw2eigs
module
ase2sprkkr.asr.utils.kpts
module
ase2sprkkr.asr.utils.magnetism
module
ase2sprkkr.asr.utils.refinegs
module
ase2sprkkr.asr.utils.something
module
ase2sprkkr.asr.utils.symmetry
module
ase2sprkkr.asr.utils.utils
module
ase2sprkkr.asr.workflow
module
ase2sprkkr.bindings
module
ase2sprkkr.bindings.empty_spheres
module
ase2sprkkr.bindings.es_finder
module
ase2sprkkr.bindings.nomad
module
ase2sprkkr.bindings.nomad.nomad
module
ase2sprkkr.bindings.nomad.nomad_api
module
ase2sprkkr.bindings.spglib
module
ase2sprkkr.bindings.tests
module
ase2sprkkr.bindings.tests.init_tests
module
ase2sprkkr.bindings.tests.test_es_finder
module
ase2sprkkr.bindings.tests.test_spglib
module
ase2sprkkr.bindings.xband
module
ase2sprkkr.bindings.xband.spheres
module
ase2sprkkr.bindings.xband.symmetry
module
ase2sprkkr.bindings.xband.tests
module
ase2sprkkr.bindings.xband.tests.init_tests
module
ase2sprkkr.bindings.xband.tests.test_spheres
module
ase2sprkkr.common
module
ase2sprkkr.common.alternative_types
module
ase2sprkkr.common.backward_compatibility
module
ase2sprkkr.common.configuration
module
ase2sprkkr.common.configuration_containers
module
ase2sprkkr.common.configuration_definitions
module
ase2sprkkr.common.container_definitions
module
ase2sprkkr.common.debug
module
ase2sprkkr.common.decorators
module
ase2sprkkr.common.directory
module
ase2sprkkr.common.doc
module
ase2sprkkr.common.formats
module
ase2sprkkr.common.generated_configuration_definitions
module
ase2sprkkr.common.grammar
module
ase2sprkkr.common.grammar_types
module
ase2sprkkr.common.grammar_types.arrays
module
ase2sprkkr.common.grammar_types.basic
module
ase2sprkkr.common.grammar_types.data
module
ase2sprkkr.common.grammar_types.grammar_type
module
ase2sprkkr.common.grammar_types.mixed
module
ase2sprkkr.common.grammar_types.warnings
module
ase2sprkkr.common.init_tests
module
ase2sprkkr.common.lazy_string
module
ase2sprkkr.common.misc
module
ase2sprkkr.common.no_output
module
ase2sprkkr.common.options
module
ase2sprkkr.common.parsing_results
module
ase2sprkkr.common.process_output_reader
module
ase2sprkkr.common.repeated_configuration_containers
module
ase2sprkkr.common.section_adaptors
module
ase2sprkkr.common.subprocess
module
ase2sprkkr.common.test
module
ase2sprkkr.common.test.init_tests
module
ase2sprkkr.common.test.test_common
module
ase2sprkkr.common.test.test_grammar_types
module
ase2sprkkr.common.tools
module
ase2sprkkr.common.unique_values
module
ase2sprkkr.common.value_definitions
module
ase2sprkkr.common.warnings
module
ase2sprkkr.common.yaml
module
ase2sprkkr.config
module
ase2sprkkr.examples
module
ase2sprkkr.examples.A1_Fe_scf_simple
module
ase2sprkkr.examples.A1_Fe_scf_simple.Fe
module
ase2sprkkr.examples.A2_Fe_scf_input_modifications
module
ase2sprkkr.examples.A2_Fe_scf_input_modifications.Fe
module
ase2sprkkr.examples.A3_Fe_dos
module
ase2sprkkr.examples.A3_Fe_dos.Fe
module
ase2sprkkr.examples.A4_CPA_Example
module
ase2sprkkr.examples.A4_CPA_Example.Ni_doped_STO
module
ase2sprkkr.examples.A5_Al_EOS
module
ase2sprkkr.examples.A5_Al_EOS.Al
module
ase2sprkkr.examples.A6_Cu_MSSPEC
module
ase2sprkkr.examples.A6_Cu_MSSPEC.Cu
module
ase2sprkkr.examples.A7_SrTiO3_MSSPEC
module
ase2sprkkr.examples.A7_SrTiO3_MSSPEC.STO
module
ase2sprkkr.examples.A8_ARPES_and_plotting
module
ase2sprkkr.examples.A8_ARPES_and_plotting.arpes
module
ase2sprkkr.input_parameters
module
ase2sprkkr.input_parameters.definitions
module
ase2sprkkr.input_parameters.definitions.arpes
module
ase2sprkkr.input_parameters.definitions.bsfek
module
ase2sprkkr.input_parameters.definitions.bsfkk
module
ase2sprkkr.input_parameters.definitions.dos
module
ase2sprkkr.input_parameters.definitions.gilbert
module
ase2sprkkr.input_parameters.definitions.jxc
module
ase2sprkkr.input_parameters.definitions.marpes
module
ase2sprkkr.input_parameters.definitions.phagen
module
ase2sprkkr.input_parameters.definitions.scf
module
ase2sprkkr.input_parameters.definitions.sections
module
ase2sprkkr.input_parameters.input_parameters
module
ase2sprkkr.input_parameters.input_parameters_definitions
module
ase2sprkkr.input_parameters.test
module
ase2sprkkr.input_parameters.test.init_tests
module
ase2sprkkr.input_parameters.test.test_definitions
module
ase2sprkkr.input_parameters.test.test_input_parameters
module
ase2sprkkr.output_files
module
ase2sprkkr.output_files.definitions
module
ase2sprkkr.output_files.definitions.bsf
module
ase2sprkkr.output_files.definitions.dos
module
ase2sprkkr.output_files.definitions.spc
module
ase2sprkkr.output_files.output_files
module
ase2sprkkr.output_files.output_files_definitions
module
ase2sprkkr.output_files.test
module
ase2sprkkr.output_files.test.init_tests
module
ase2sprkkr.output_files.test.test_files
module
ase2sprkkr.outputs
module
ase2sprkkr.outputs.output_definitions
module
ase2sprkkr.outputs.readers
module
ase2sprkkr.outputs.readers.arpes
module
ase2sprkkr.outputs.readers.bsf
module
ase2sprkkr.outputs.readers.default
module
ase2sprkkr.outputs.readers.dos
module
ase2sprkkr.outputs.readers.scf
module
ase2sprkkr.outputs.sprkkr_output_reader
module
ase2sprkkr.outputs.task_result
module
ase2sprkkr.outputs.test
module
ase2sprkkr.outputs.test.init_tests
module
ase2sprkkr.outputs.test.test_output
module
ase2sprkkr.physics
module
ase2sprkkr.physics.lattice_data
module
ase2sprkkr.physics.winger_seitz_radii
module
ase2sprkkr.potentials
module
ase2sprkkr.potentials.custom_potential_section
module
ase2sprkkr.potentials.definitions
module
ase2sprkkr.potentials.definitions.potential
module
ase2sprkkr.potentials.definitions.sections
module
ase2sprkkr.potentials.definitions.sections.charge
module
ase2sprkkr.potentials.definitions.sections.charge_moments
module
ase2sprkkr.potentials.definitions.sections.global_system_parameter
module
ase2sprkkr.potentials.definitions.sections.host_madelung_potential
module
ase2sprkkr.potentials.definitions.sections.lattice
module
ase2sprkkr.potentials.definitions.sections.mesh_information
module
ase2sprkkr.potentials.definitions.sections.moments
module
ase2sprkkr.potentials.definitions.sections.occupation
module
ase2sprkkr.potentials.definitions.sections.potential
module
ase2sprkkr.potentials.definitions.sections.reference_system
module
ase2sprkkr.potentials.definitions.sections.scf_info
module
ase2sprkkr.potentials.definitions.sections.sites
module
ase2sprkkr.potentials.definitions.sections.types
module
ase2sprkkr.potentials.potential_definitions
module
ase2sprkkr.potentials.potential_sections
module
ase2sprkkr.potentials.potentials
module
ase2sprkkr.potentials.test
module
ase2sprkkr.potentials.test.init_tests
module
ase2sprkkr.potentials.test.test_2D
module
ase2sprkkr.potentials.test.test_custom_section
module
ase2sprkkr.potentials.test.test_occupancy
module
ase2sprkkr.potentials.test.test_potential
module
ase2sprkkr.potentials.test.test_structure
module
ase2sprkkr.sprkkr
module
ase2sprkkr.sprkkr.atomic_types
module
ase2sprkkr.sprkkr.atoms_region
module
ase2sprkkr.sprkkr.build
module
ase2sprkkr.sprkkr.calculator
module
ase2sprkkr.sprkkr.configuration
module
ase2sprkkr.sprkkr.io_data
module
ase2sprkkr.sprkkr.moments
module
ase2sprkkr.sprkkr.occupations
module
ase2sprkkr.sprkkr.radial
module
ase2sprkkr.sprkkr.radial_meshes
module
ase2sprkkr.sprkkr.reference_systems
module
ase2sprkkr.sprkkr.sites
module
ase2sprkkr.sprkkr.spacegroup_info
module
ase2sprkkr.sprkkr.sprkkr_atoms
module
ase2sprkkr.sprkkr.sprkkr_grammar_types
module
ase2sprkkr.sprkkr.structure
module
ase2sprkkr.sprkkr.sysfile
module
ase2sprkkr.sprkkr.test
module
ase2sprkkr.sprkkr.test.init_tests
module
ase2sprkkr.sprkkr.test.test_arpes
module
ase2sprkkr.sprkkr.test.test_build
module
ase2sprkkr.sprkkr.test.test_calculator
module
ase2sprkkr.sprkkr.test.test_occupation
module
ase2sprkkr.sprkkr.test.test_sites
module
ase2sprkkr.sprkkr.test.test_spacegroup_info
module
ase2sprkkr.sprkkr.test.test_sprkkr_atoms
module
ase2sprkkr.sprkkr.test.test_sysfile
module
ase2sprkkr.tools
module
ase2sprkkr.tools.ase2sprkkr
module
ase2sprkkr.tools.commands
module
ase2sprkkr.tools.commands.config
module
ase2sprkkr.tools.commands.examples
module
ase2sprkkr.tools.commands.info
module
ase2sprkkr.tools.commands.nomad
module
ase2sprkkr.tools.commands.plot
module
ase2sprkkr.tools.commands.run
module
ase2sprkkr.tools.commands.show_structure
module
ase2sprkkr.tools.commands.test
module
ase2sprkkr.tools.shared
module
ase2sprkkr.tools.test
module
ase2sprkkr.tools.test.init_tests
module
ase2sprkkr.tools.test.test_tools
module
ase2sprkkr.version
module
ase2sprkkr.visualise
module
ase2sprkkr.visualise.plot
module
ase_register() (in module ase2sprkkr.ase.register)
ASEArraySection (class in ase2sprkkr.potentials.potential_sections)
ASEArraySectionDefinition (class in ase2sprkkr.potentials.potential_definitions)
asr_name (ase2sprkkr.asr.core.results.MetaData property)
asr_tmpdir() (in module ase2sprkkr.asr.test.fixtures)
asr_tmpdir_w_params() (in module ase2sprkkr.asr.test.fixtures)
ASRCalculator (class in ase2sprkkr.asr.test.mocks.gpaw.calculator)
ASRResult (class in ase2sprkkr.asr.core.results)
assert_almost_equals() (in module ase2sprkkr.ase.test.init_tests)
(in module ase2sprkkr.bindings.tests.init_tests)
(in module ase2sprkkr.bindings.xband.tests.init_tests)
(in module ase2sprkkr.common.init_tests)
(in module ase2sprkkr.common.test.init_tests)
(in module ase2sprkkr.input_parameters.test.init_tests)
(in module ase2sprkkr.output_files.test.init_tests)
(in module ase2sprkkr.outputs.test.init_tests)
(in module ase2sprkkr.potentials.test.init_tests)
(in module ase2sprkkr.sprkkr.test.init_tests)
(in module ase2sprkkr.tools.test.init_tests)
assert_equals() (in module ase2sprkkr.ase.test.init_tests)
(in module ase2sprkkr.bindings.tests.init_tests)
(in module ase2sprkkr.bindings.xband.tests.init_tests)
(in module ase2sprkkr.common.init_tests)
(in module ase2sprkkr.common.test.init_tests)
(in module ase2sprkkr.input_parameters.test.init_tests)
(in module ase2sprkkr.output_files.test.init_tests)
(in module ase2sprkkr.outputs.test.init_tests)
(in module ase2sprkkr.potentials.test.init_tests)
(in module ase2sprkkr.sprkkr.test.init_tests)
(in module ase2sprkkr.tools.test.init_tests)
assertAlmostEqual() (ase2sprkkr.ase.test.init_tests.TestCase method)
(ase2sprkkr.bindings.tests.init_tests.TestCase method)
(ase2sprkkr.bindings.xband.tests.init_tests.TestCase method)
(ase2sprkkr.common.init_tests.TestCase method)
(ase2sprkkr.common.test.init_tests.TestCase method)
(ase2sprkkr.input_parameters.test.init_tests.TestCase method)
(ase2sprkkr.output_files.test.init_tests.TestCase method)
(ase2sprkkr.outputs.test.init_tests.TestCase method)
(ase2sprkkr.potentials.test.init_tests.TestCase method)
(ase2sprkkr.sprkkr.test.init_tests.TestCase method)
(ase2sprkkr.tools.test.init_tests.TestCase method)
assertAsyncEqual() (ase2sprkkr.ase.test.init_tests.TestCase method)
(ase2sprkkr.bindings.tests.init_tests.TestCase method)
(ase2sprkkr.bindings.xband.tests.init_tests.TestCase method)
(ase2sprkkr.common.init_tests.TestCase method)
(ase2sprkkr.common.test.init_tests.TestCase method)
(ase2sprkkr.input_parameters.test.init_tests.TestCase method)
(ase2sprkkr.output_files.test.init_tests.TestCase method)
(ase2sprkkr.outputs.test.init_tests.TestCase method)
(ase2sprkkr.potentials.test.init_tests.TestCase method)
(ase2sprkkr.sprkkr.test.init_tests.TestCase method)
(ase2sprkkr.tools.test.init_tests.TestCase method)
assertAsyncRaises() (ase2sprkkr.ase.test.init_tests.TestCase method)
(ase2sprkkr.bindings.tests.init_tests.TestCase method)
(ase2sprkkr.bindings.xband.tests.init_tests.TestCase method)
(ase2sprkkr.common.init_tests.TestCase method)
(ase2sprkkr.common.test.init_tests.TestCase method)
(ase2sprkkr.input_parameters.test.init_tests.TestCase method)
(ase2sprkkr.output_files.test.init_tests.TestCase method)
(ase2sprkkr.outputs.test.init_tests.TestCase method)
(ase2sprkkr.potentials.test.init_tests.TestCase method)
(ase2sprkkr.sprkkr.test.init_tests.TestCase method)
(ase2sprkkr.tools.test.init_tests.TestCase method)
assertDictEqual() (in module ase2sprkkr.ase.test.init_tests)
(in module ase2sprkkr.bindings.tests.init_tests)
(in module ase2sprkkr.bindings.xband.tests.init_tests)
(in module ase2sprkkr.common.init_tests)
(in module ase2sprkkr.common.test.init_tests)
(in module ase2sprkkr.input_parameters.test.init_tests)
(in module ase2sprkkr.output_files.test.init_tests)
(in module ase2sprkkr.outputs.test.init_tests)
(in module ase2sprkkr.potentials.test.init_tests)
(in module ase2sprkkr.sprkkr.test.init_tests)
(in module ase2sprkkr.tools.test.init_tests)
assertEqual() (ase2sprkkr.ase.test.init_tests.TestCase method)
(ase2sprkkr.bindings.tests.init_tests.TestCase method)
(ase2sprkkr.bindings.xband.tests.init_tests.TestCase method)
(ase2sprkkr.common.init_tests.TestCase method)
(ase2sprkkr.common.test.init_tests.TestCase method)
(ase2sprkkr.input_parameters.test.init_tests.TestCase method)
(ase2sprkkr.output_files.test.init_tests.TestCase method)
(ase2sprkkr.outputs.test.init_tests.TestCase method)
(ase2sprkkr.potentials.test.init_tests.TestCase method)
(ase2sprkkr.sprkkr.test.init_tests.TestCase method)
(ase2sprkkr.tools.test.init_tests.TestCase method)
assertFalse() (ase2sprkkr.ase.test.init_tests.TestCase method)
(ase2sprkkr.bindings.tests.init_tests.TestCase method)
(ase2sprkkr.bindings.xband.tests.init_tests.TestCase method)
(ase2sprkkr.common.init_tests.TestCase method)
(ase2sprkkr.common.test.init_tests.TestCase method)
(ase2sprkkr.input_parameters.test.init_tests.TestCase method)
(ase2sprkkr.output_files.test.init_tests.TestCase method)
(ase2sprkkr.outputs.test.init_tests.TestCase method)
(ase2sprkkr.potentials.test.init_tests.TestCase method)
(ase2sprkkr.sprkkr.test.init_tests.TestCase method)
(ase2sprkkr.tools.test.init_tests.TestCase method)
assertIsNone() (ase2sprkkr.ase.test.init_tests.TestCase method)
(ase2sprkkr.bindings.tests.init_tests.TestCase method)
(ase2sprkkr.bindings.xband.tests.init_tests.TestCase method)
(ase2sprkkr.common.init_tests.TestCase method)
(ase2sprkkr.common.test.init_tests.TestCase method)
(ase2sprkkr.input_parameters.test.init_tests.TestCase method)
(ase2sprkkr.output_files.test.init_tests.TestCase method)
(ase2sprkkr.outputs.test.init_tests.TestCase method)
(ase2sprkkr.potentials.test.init_tests.TestCase method)
(ase2sprkkr.sprkkr.test.init_tests.TestCase method)
(ase2sprkkr.tools.test.init_tests.TestCase method)
assertListEqual() (in module ase2sprkkr.ase.test.init_tests)
(in module ase2sprkkr.bindings.tests.init_tests)
(in module ase2sprkkr.bindings.xband.tests.init_tests)
(in module ase2sprkkr.common.init_tests)
(in module ase2sprkkr.common.test.init_tests)
(in module ase2sprkkr.input_parameters.test.init_tests)
(in module ase2sprkkr.output_files.test.init_tests)
(in module ase2sprkkr.outputs.test.init_tests)
(in module ase2sprkkr.potentials.test.init_tests)
(in module ase2sprkkr.sprkkr.test.init_tests)
(in module ase2sprkkr.tools.test.init_tests)
assertNone() (ase2sprkkr.potentials.test.test_custom_section.TestCustomSection method)
assertNotEqual() (ase2sprkkr.ase.test.init_tests.TestCase method)
(ase2sprkkr.bindings.tests.init_tests.TestCase method)
(ase2sprkkr.bindings.xband.tests.init_tests.TestCase method)
(ase2sprkkr.common.init_tests.TestCase method)
(ase2sprkkr.common.test.init_tests.TestCase method)
(ase2sprkkr.input_parameters.test.init_tests.TestCase method)
(ase2sprkkr.output_files.test.init_tests.TestCase method)
(ase2sprkkr.outputs.test.init_tests.TestCase method)
(ase2sprkkr.potentials.test.init_tests.TestCase method)
(ase2sprkkr.sprkkr.test.init_tests.TestCase method)
(ase2sprkkr.tools.test.init_tests.TestCase method)
assertNotValid() (ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
assertParse() (ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
assertRaises() (ase2sprkkr.ase.test.init_tests.TestCase method)
(ase2sprkkr.bindings.tests.init_tests.TestCase method)
(ase2sprkkr.bindings.xband.tests.init_tests.TestCase method)
(ase2sprkkr.common.init_tests.TestCase method)
(ase2sprkkr.common.test.init_tests.TestCase method)
(ase2sprkkr.input_parameters.test.init_tests.TestCase method)
(ase2sprkkr.output_files.test.init_tests.TestCase method)
(ase2sprkkr.outputs.test.init_tests.TestCase method)
(ase2sprkkr.potentials.test.init_tests.TestCase method)
(ase2sprkkr.sprkkr.test.init_tests.TestCase method)
(ase2sprkkr.tools.test.init_tests.TestCase method)
assertTrue() (ase2sprkkr.ase.test.init_tests.TestCase method)
(ase2sprkkr.bindings.tests.init_tests.TestCase method)
(ase2sprkkr.bindings.xband.tests.init_tests.TestCase method)
(ase2sprkkr.common.init_tests.TestCase method)
(ase2sprkkr.common.test.init_tests.TestCase method)
(ase2sprkkr.input_parameters.test.init_tests.TestCase method)
(ase2sprkkr.output_files.test.init_tests.TestCase method)
(ase2sprkkr.outputs.test.init_tests.TestCase method)
(ase2sprkkr.potentials.test.init_tests.TestCase method)
(ase2sprkkr.sprkkr.test.init_tests.TestCase method)
(ase2sprkkr.tools.test.init_tests.TestCase method)
AsyncioFileReader (class in ase2sprkkr.common.process_output_reader)
AtomData (class in ase2sprkkr.sprkkr.structure)
atomic_number (ase2sprkkr.sprkkr.atomic_types.AtomicType property)
atomic_type (ase2sprkkr.sprkkr.sites.Site property)
(ase2sprkkr.sprkkr.sites.SiteType property)
atomic_type() (ase2sprkkr.sprkkr.occupations.Occupation method)
atomic_types (ase2sprkkr.sprkkr.sites.Site property)
(ase2sprkkr.sprkkr.sites.SiteType property)
atomic_types() (ase2sprkkr.sprkkr.occupations.Occupation method)
atomic_types_definition (in module ase2sprkkr.outputs.readers.scf)
AtomicType (class in ase2sprkkr.sprkkr.atomic_types)
(class in ase2sprkkr.sprkkr.sprkkr_grammar_types)
AtomicTypePotentialSection (class in ase2sprkkr.potentials.potential_sections)
atoms (ase2sprkkr.asr.relax.Result property)
(ase2sprkkr.outputs.task_result.TaskResult property)
(ase2sprkkr.potentials.potentials.Potential property)
(ase2sprkkr.sprkkr.calculator.SPRKKR property)
(ase2sprkkr.sprkkr.sites.Site property)
atoms2spgcell() (in module ase2sprkkr.asr.utils.symmetry)
atoms2symmetry() (in module ase2sprkkr.asr.utils.symmetry)
AtomsFile (class in ase2sprkkr.asr.core.types)
AtomsRegion (class in ase2sprkkr.sprkkr.atoms_region)
AtomsTooCloseToBoundary
authenticate() (in module ase2sprkkr.tools.commands.nomad)
auto_range() (in module ase2sprkkr.visualise.plot)
axis (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline attribute)
,
[1]
B
b (ase2sprkkr.asr.relax.Result property)
(ase2sprkkr.asr.test.test_core_results.MyResultVer0 property)
bandstructure (ase2sprkkr.asr.gw.Result property)
(ase2sprkkr.asr.hse.Result property)
barrier() (in module ase2sprkkr.asr.test.mocks.gpaw.mpi)
BaseBool (class in ase2sprkkr.common.grammar_types.basic)
BaseConfigurationContainer (class in ase2sprkkr.common.configuration_containers)
BaseDefinition (class in ase2sprkkr.common.configuration_definitions)
BaseDefinition.Repeated (class in ase2sprkkr.common.configuration_definitions)
BaseDefinition.Repeated.Numbering (class in ase2sprkkr.common.configuration_definitions)
BaseDefinition.Repeated.Type (class in ase2sprkkr.common.configuration_definitions)
BaseGeneratedValueDefinition (class in ase2sprkkr.common.generated_configuration_definitions)
BaseIoData (class in ase2sprkkr.sprkkr.io_data)
BaseOption (class in ase2sprkkr.common.options)
BaseRealWithUnits (class in ase2sprkkr.common.grammar_types.basic)
BaseSection (class in ase2sprkkr.common.configuration_containers)
BaseString (class in ase2sprkkr.common.grammar_types.basic)
BasicSeparator (class in ase2sprkkr.common.grammar_types.basic)
bd (ase2sprkkr.asr.test.mocks.gpaw.calculator.WaveFunctions attribute)
beta (ase2sprkkr.asr.relax.Result property)
BlankSeparator (class in ase2sprkkr.common.grammar_types.basic)
(class in ase2sprkkr.output_files.output_files_definitions)
block_updating() (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfo method)
Bool (class in ase2sprkkr.common.grammar_types.basic)
boolean (in module ase2sprkkr.common.grammar_types.basic)
bravais_number (ase2sprkkr.physics.lattice_data.LatticeData property)
break_symmetry() (ase2sprkkr.sprkkr.sites.Site method)
(ase2sprkkr.sprkkr.sites.SiteType method)
breaks_sites_symmetry() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
broadcast() (in module ase2sprkkr.asr.test.mocks.gpaw.mpi)
BrokenSymmetryError
bs_gw() (in module ase2sprkkr.asr.gw)
bs_hse() (in module ase2sprkkr.asr.hse)
bs_nosoc (ase2sprkkr.asr.bandstructure.Result property)
bs_pbe() (in module ase2sprkkr.asr.bandstructure)
bs_pbe_html() (in module ase2sprkkr.asr.bandstructure)
bs_soc (ase2sprkkr.asr.bandstructure.Result property)
BSE (class in ase2sprkkr.asr.test.mocks.gpaw.response.bse)
bse_alphax_w (ase2sprkkr.asr.bse.Result property)
bse_alphay_w (ase2sprkkr.asr.bse.Result property)
bse_alphaz_w (ase2sprkkr.asr.bse.Result property)
bsf (ase2sprkkr.outputs.readers.bsf.BsfResult property)
bsf_filename (ase2sprkkr.outputs.readers.bsf.BsfResult property)
BSFDefinition (class in ase2sprkkr.output_files.definitions.bsf)
BSFOutputFile (class in ase2sprkkr.output_files.definitions.bsf)
BsfProcess (class in ase2sprkkr.outputs.readers.bsf)
BsfResult (class in ase2sprkkr.outputs.readers.bsf)
bt (ase2sprkkr.sprkkr.radial.RadialPotential property)
bz_vertices() (in module ase2sprkkr.asr.fermisurface)
bz_with_band_extremums() (in module ase2sprkkr.asr.gs)
C
c (ase2sprkkr.asr.relax.Result property)
(ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline attribute)
,
[1]
c_11 (ase2sprkkr.asr.stiffness.Result property)
c_12 (ase2sprkkr.asr.stiffness.Result property)
c_13 (ase2sprkkr.asr.stiffness.Result property)
c_14 (ase2sprkkr.asr.stiffness.Result property)
c_15 (ase2sprkkr.asr.stiffness.Result property)
c_16 (ase2sprkkr.asr.stiffness.Result property)
c_21 (ase2sprkkr.asr.stiffness.Result property)
c_22 (ase2sprkkr.asr.stiffness.Result property)
c_23 (ase2sprkkr.asr.stiffness.Result property)
c_24 (ase2sprkkr.asr.stiffness.Result property)
c_25 (ase2sprkkr.asr.stiffness.Result property)
c_26 (ase2sprkkr.asr.stiffness.Result property)
c_31 (ase2sprkkr.asr.stiffness.Result property)
c_32 (ase2sprkkr.asr.stiffness.Result property)
c_33 (ase2sprkkr.asr.stiffness.Result property)
c_34 (ase2sprkkr.asr.stiffness.Result property)
c_35 (ase2sprkkr.asr.stiffness.Result property)
c_36 (ase2sprkkr.asr.stiffness.Result property)
c_41 (ase2sprkkr.asr.stiffness.Result property)
c_42 (ase2sprkkr.asr.stiffness.Result property)
c_43 (ase2sprkkr.asr.stiffness.Result property)
c_44 (ase2sprkkr.asr.stiffness.Result property)
c_45 (ase2sprkkr.asr.stiffness.Result property)
c_46 (ase2sprkkr.asr.stiffness.Result property)
c_51 (ase2sprkkr.asr.stiffness.Result property)
c_52 (ase2sprkkr.asr.stiffness.Result property)
c_53 (ase2sprkkr.asr.stiffness.Result property)
c_54 (ase2sprkkr.asr.stiffness.Result property)
c_55 (ase2sprkkr.asr.stiffness.Result property)
c_56 (ase2sprkkr.asr.stiffness.Result property)
c_61 (ase2sprkkr.asr.stiffness.Result property)
c_62 (ase2sprkkr.asr.stiffness.Result property)
c_63 (ase2sprkkr.asr.stiffness.Result property)
c_64 (ase2sprkkr.asr.stiffness.Result property)
c_65 (ase2sprkkr.asr.stiffness.Result property)
c_66 (ase2sprkkr.asr.stiffness.Result property)
cached_class_property (class in ase2sprkkr.common.decorators)
cached_property (class in ase2sprkkr.common.decorators)
calc2eigs() (in module ase2sprkkr.asr.utils.gpw2eigs)
calc_args() (ase2sprkkr.ase.test.init_tests.TestCase class method)
(ase2sprkkr.bindings.tests.init_tests.TestCase class method)
(ase2sprkkr.bindings.xband.tests.init_tests.TestCase class method)
(ase2sprkkr.common.init_tests.TestCase class method)
(ase2sprkkr.common.test.init_tests.TestCase class method)
(ase2sprkkr.input_parameters.test.init_tests.TestCase class method)
(ase2sprkkr.output_files.test.init_tests.TestCase class method)
(ase2sprkkr.outputs.test.init_tests.TestCase class method)
(ase2sprkkr.potentials.test.init_tests.TestCase class method)
(ase2sprkkr.sprkkr.test.init_tests.TestCase class method)
(ase2sprkkr.tools.test.init_tests.TestCase class method)
calculate() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
(ase2sprkkr.asr.test.mocks.gpaw.response.bse.BSE method)
(ase2sprkkr.asr.test.mocks.gpaw.response.g0w0.G0W0 method)
(ase2sprkkr.input_parameters.input_parameters.InputParameters method)
(ase2sprkkr.sprkkr.calculator.SPRKKR method)
calculate_band_energy() (ase2sprkkr.asr.test.mocks.gpaw.spinorbit.SOC method)
calculate_bs_along_emass_vecs() (in module ase2sprkkr.asr.emasses)
calculate_intermediates() (in module ase2sprkkr.asr.chc)
calculate_pdos() (in module ase2sprkkr.asr.pdos)
calculate_something() (in module ase2sprkkr.asr.utils.something)
calculator (ase2sprkkr.outputs.readers.scf.ScfResult property)
(ase2sprkkr.outputs.task_result.KkrProcess attribute)
can_be_repeated (ase2sprkkr.common.configuration_definitions.BaseDefinition attribute)
(ase2sprkkr.common.value_definitions.ValueDefinition property)
cbm (ase2sprkkr.asr.gs.GapsResult property)
(ase2sprkkr.asr.gs.Result property)
cbm_dir (ase2sprkkr.asr.gs.GapsResult property)
(ase2sprkkr.asr.gs.Result property)
cbm_gw (ase2sprkkr.asr.gw.Result property)
cbm_gw_nosoc (ase2sprkkr.asr.gw.Result property)
cbm_hse (ase2sprkkr.asr.hse.Result property)
cbm_hse_nosoc (ase2sprkkr.asr.hse.Result property)
cell (ase2sprkkr.sprkkr.atoms_region.AtomsRegion property)
cell_area (ase2sprkkr.asr.structureinfo.Result property)
change_default_kwargs() (in module ase2sprkkr.visualise.plot)
change_task() (ase2sprkkr.input_parameters.input_parameters.InputParameters method)
(ase2sprkkr.input_parameters.test.test_definitions.TestDefinitions method)
(ase2sprkkr.sprkkr.calculator.SPRKKR method)
charge (ase2sprkkr.sprkkr.atomic_types.AtomicType property)
(ase2sprkkr.sprkkr.sites.Site property)
(ase2sprkkr.sprkkr.sites.SiteType property)
ChargeMomentsSection (class in ase2sprkkr.potentials.definitions.sections.charge_moments)
ChargeMomentsSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.charge_moments)
ChargeSection (class in ase2sprkkr.potentials.definitions.sections.charge)
ChargeSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.charge)
ChargesSection (class in ase2sprkkr.potentials.definitions.sections.charge)
CHCError
chcut_plot() (in module ase2sprkkr.asr.chc)
chdir() (ase2sprkkr.common.directory.Directory method)
(in module ase2sprkkr.asr.core.utils)
check() (ase2sprkkr.sprkkr.occupations.Occupation method)
check_and_get_general_inputs() (in module ase2sprkkr.asr.defectformation)
check_array_access() (ase2sprkkr.common.value_definitions.ValueDefinition method)
check_for_errors() (ase2sprkkr.common.configuration.Configuration method)
check_git() (in module ase2sprkkr.asr.core.cli)
check_key_value() (in module ase2sprkkr.asr.setinfo)
check_soc() (in module ase2sprkkr.asr.emasses)
check_spacegroup_kinds() (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfo method)
check_symmetry() (in module ase2sprkkr.ase.pbc)
check_upload_status() (ase2sprkkr.bindings.nomad.nomad_api.NomadApi method)
chi0 (ase2sprkkr.asr.test.mocks.gpaw.response.df.DielectricFunction attribute)
child_class (ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputSectionDefinition attribute)
(ase2sprkkr.output_files.output_files_definitions.OutputFileDefinition attribute)
(ase2sprkkr.outputs.output_definitions.OutputSectionDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotentialDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotSectionDefinition attribute)
class_for_task() (ase2sprkkr.outputs.task_result.KkrProcess static method)
class_property (class in ase2sprkkr.common.decorators)
clean() (ase2sprkkr.sprkkr.occupations.Occupation method)
clear() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.options.BaseOption method)
(ase2sprkkr.common.options.Option method)
(ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method)
clear_result() (ase2sprkkr.common.options.Option method)
clickify_docstring() (in module ase2sprkkr.asr.core.types)
close() (ase2sprkkr.common.process_output_reader.AsyncioFileReader method)
code_versions (ase2sprkkr.asr.core.results.MetaData property)
coefs (ase2sprkkr.asr.convex_hull.Result property)
collect_data() (in module ase2sprkkr.asr.defectformation)
(in module ase2sprkkr.asr.dos)
(in module ase2sprkkr.asr.setup.defects)
(in module ase2sprkkr.asr.utils.something)
colormesh() (in module ase2sprkkr.visualise.plot)
combine_colormaps() (in module ase2sprkkr.visualise.plot)
combined_colormap() (in module ase2sprkkr.visualise.plot)
CommonOutputFile (class in ase2sprkkr.output_files.definitions)
(class in ase2sprkkr.output_files.output_files)
compare() (in module ase2sprkkr.asr.database.duplicates)
compare_numpy_values() (in module ase2sprkkr.common.grammar_types.grammar_type)
complete() (ase2sprkkr.outputs.task_result.TaskResult method)
Complex (class in ase2sprkkr.common.grammar_types.arrays)
complex_number (in module ase2sprkkr.common.grammar_types.arrays)
compute_sites_symmetry() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
condition_name (ase2sprkkr.common.configuration_definitions.Switch property)
config_property() (in module ase2sprkkr.common.misc)
ConfigFileDefinition (class in ase2sprkkr.config)
Configuration (class in ase2sprkkr.common.configuration)
(class in ase2sprkkr.config)
configuration_type_name (ase2sprkkr.common.container_definitions.ContainerDefinition attribute)
(ase2sprkkr.common.value_definitions.ValueDefinition attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition attribute)
(ase2sprkkr.output_files.output_files_definitions.OutputFileDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotentialDefinition attribute)
ConfigurationContainer (class in ase2sprkkr.common.configuration_containers)
ConfigurationFile (class in ase2sprkkr.sprkkr.configuration)
ConfigurationFileDefinition (class in ase2sprkkr.sprkkr.configuration)
ConfigurationRootDefinition (class in ase2sprkkr.common.container_definitions)
ConfigurationSection (class in ase2sprkkr.sprkkr.configuration)
ConfigurationSectionDefinition (class in ase2sprkkr.sprkkr.configuration)
ConfigurationSectionTrait (class in ase2sprkkr.sprkkr.configuration)
ConfigurationValue (class in ase2sprkkr.sprkkr.configuration)
ConfigurationValueDefinition (class in ase2sprkkr.sprkkr.configuration)
constructor (ase2sprkkr.asr.core.results.ObjectDescription property)
ContainerDefinition (class in ase2sprkkr.common.container_definitions)
contains() (ase2sprkkr.asr.chc.Hyperplane method)
CONTROL() (in module ase2sprkkr.input_parameters.definitions.sections)
ControlDefinition (class in ase2sprkkr.common.configuration_definitions)
converged (ase2sprkkr.outputs.readers.scf.ScfResult property)
convert() (ase2sprkkr.asr.core.types.AtomsFile method)
(ase2sprkkr.asr.core.types.DictStr method)
(ase2sprkkr.asr.setinfo.KeyValuePair method)
(ase2sprkkr.common.grammar_types.arrays.Array method)
(ase2sprkkr.common.grammar_types.arrays.Complex method)
(ase2sprkkr.common.grammar_types.arrays.Sequence method)
(ase2sprkkr.common.grammar_types.arrays.Table method)
(ase2sprkkr.common.grammar_types.basic.FixedPointNumber method)
(ase2sprkkr.common.grammar_types.basic.Keyword method)
(ase2sprkkr.common.grammar_types.basic.ObjectNumber method)
(ase2sprkkr.common.grammar_types.basic.Real method)
(ase2sprkkr.common.grammar_types.data.NumpyArray method)
(ase2sprkkr.common.grammar_types.data.RawData method)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
(ase2sprkkr.common.grammar_types.grammar_type.TypedGrammarType method)
(ase2sprkkr.common.parsing_results.DefDictKey method)
(ase2sprkkr.common.parsing_results.SubKey method)
convert_and_validate() (ase2sprkkr.common.value_definitions.ValueDefinition method)
convert_key_to_tuple() (in module ase2sprkkr.asr.emasses)
convex_hull() (in module ase2sprkkr.asr.chc)
convex_hull_planes() (in module ase2sprkkr.asr.chc)
convex_hull_tables() (in module ase2sprkkr.asr.convex_hull)
ConvexHullReference (class in ase2sprkkr.asr.chc)
coors (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh property)
copy() (ase2sprkkr.common.configuration_containers.BaseConfigurationContainer method)
(ase2sprkkr.common.configuration_definitions.BaseDefinition method)
(ase2sprkkr.common.configuration_definitions.Switch method)
(ase2sprkkr.common.container_definitions.ContainerDefinition method)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
(ase2sprkkr.output_files.definitions.dos.DOS method)
(ase2sprkkr.sprkkr.atomic_types.AtomicType method)
(ase2sprkkr.sprkkr.moments.Moments method)
(ase2sprkkr.sprkkr.occupations.Occupation method)
(ase2sprkkr.sprkkr.radial.RadialValue method)
(ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh method)
(ase2sprkkr.sprkkr.reference_systems.ReferenceSystem method)
(ase2sprkkr.sprkkr.sites.Site method)
(ase2sprkkr.sprkkr.sites.SiteType method)
(ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
copy_for() (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfo method)
copy_if_needed() (ase2sprkkr.sprkkr.sites.Site static method)
copy_list() (in module ase2sprkkr.common.misc)
copy_member() (ase2sprkkr.common.container_definitions.ContainerDefinition method)
copy_sites() (ase2sprkkr.sprkkr.sites.Site static method)
copy_value() (ase2sprkkr.common.generated_configuration_definitions.NumpyViewDefinition method)
(ase2sprkkr.common.grammar_types.arrays.SetOf method)
(ase2sprkkr.common.grammar_types.data.NumpyArray method)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
(ase2sprkkr.common.value_definitions.ValueDefinition method)
copy_with_potential() (ase2sprkkr.sprkkr.calculator.SPRKKR method)
count() (in module ase2sprkkr.asr.fere)
count_deg() (in module ase2sprkkr.asr.raman)
counter (ase2sprkkr.common.configuration_definitions.VirtualDefinition attribute)
CPA (in module ase2sprkkr.input_parameters.definitions.sections)
create() (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated class method)
(ase2sprkkr.input_parameters.input_parameters.InputParameters class method)
(ase2sprkkr.sprkkr.sites.Site static method)
create_atoms() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method)
create_columns_fnames() (in module ase2sprkkr.asr.emasses)
create_corrected_db() (in module ase2sprkkr.asr.fere)
create_dataset() (ase2sprkkr.bindings.nomad.nomad_api.NomadApi method)
create_definition() (in module ase2sprkkr.output_files.definitions.bsf)
(in module ase2sprkkr.output_files.definitions.dos)
(in module ase2sprkkr.output_files.definitions.spc)
create_displacements_folder() (in module ase2sprkkr.asr.setup.displacements)
create_folder_structure() (in module ase2sprkkr.asr.setup.defects)
create_input_parameters() (ase2sprkkr.input_parameters.input_parameters.InputParameters class method)
create_object (ase2sprkkr.common.configuration_definitions.Switch attribute)
create_object() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
(ase2sprkkr.common.configuration_definitions.Stub method)
(ase2sprkkr.common.configuration_definitions.VirtualDefinition method)
(ase2sprkkr.common.container_definitions.ContainerDefinition method)
create_occ_calc() (in module ase2sprkkr.asr.test.mocks.gpaw.occupations)
create_output_file_definition() (in module ase2sprkkr.output_files.output_files_definitions)
create_plot() (in module ase2sprkkr.asr.infraredpolarizability)
(in module ase2sprkkr.asr.utils.something)
create_rc_context() (in module ase2sprkkr.visualise.plot)
create_table() (in module ase2sprkkr.asr.database.browser)
creates (ase2sprkkr.asr.core.results.MetaData property)
creates() (in module ase2sprkkr.asr.phonons)
creator() (ase2sprkkr.sprkkr.sites.SiteType static method)
crystal_prototype (ase2sprkkr.asr.structureinfo.Result property)
custom_class (ase2sprkkr.output_files.output_files_definitions.OutputFileDefinition attribute)
(ase2sprkkr.outputs.output_definitions.OutputSectionDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotentialDefinition attribute)
custom_class() (ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition static method)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputSectionDefinition static method)
(ase2sprkkr.potentials.potential_definitions.PotSectionDefinition static method)
custom_member_grammar() (ase2sprkkr.common.container_definitions.ContainerDefinition class method)
custom_name (ase2sprkkr.common.grammar.SkipToRegex property)
custom_name_characters (ase2sprkkr.common.container_definitions.ContainerDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotentialDefinition attribute)
custom_table() (in module ase2sprkkr.asr.emasses)
custom_value_grammar() (ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition class method)
(ase2sprkkr.potentials.potential_definitions.PotentialDefinition class method)
custom_value_name (ase2sprkkr.common.container_definitions.ConfigurationRootDefinition attribute)
(ase2sprkkr.common.container_definitions.SectionDefinition attribute)
CustomConfigurationSection (class in ase2sprkkr.sprkkr.configuration)
CustomConfigurationValue (class in ase2sprkkr.sprkkr.configuration)
CustomOption (class in ase2sprkkr.common.options)
CustomPotentialSection (class in ase2sprkkr.potentials.custom_potential_section)
CustomPotentialSectionDefinition (class in ase2sprkkr.potentials.custom_potential_section)
CustomSection (class in ase2sprkkr.common.configuration_containers)
CustomSectionToken (class in ase2sprkkr.potentials.custom_potential_section)
D
DangerousValue (class in ase2sprkkr.common.options)
data (ase2sprkkr.asr.core.results.ASRResult property)
data_description() (ase2sprkkr.common.container_definitions.ContainerDefinition method)
(ase2sprkkr.common.generated_configuration_definitions.NumpyViewDefinition method)
(ase2sprkkr.common.value_definitions.ValueDefinition method)
data_to_dict() (in module ase2sprkkr.asr.core.results)
dataset (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfo property)
datatype (ase2sprkkr.common.grammar_types.arrays.Complex attribute)
(ase2sprkkr.common.grammar_types.basic.BaseBool attribute)
(ase2sprkkr.common.grammar_types.basic.BaseString attribute)
(ase2sprkkr.common.grammar_types.basic.Bool attribute)
(ase2sprkkr.common.grammar_types.basic.Date attribute)
(ase2sprkkr.common.grammar_types.basic.FixedPointNumber attribute)
(ase2sprkkr.common.grammar_types.basic.Flag attribute)
(ase2sprkkr.common.grammar_types.basic.Integer attribute)
(ase2sprkkr.common.grammar_types.basic.Number attribute)
(ase2sprkkr.common.grammar_types.basic.Real attribute)
(ase2sprkkr.common.grammar_types.data.RestOfTheFile attribute)
(ase2sprkkr.common.grammar_types.grammar_type.TypedGrammarType attribute)
(ase2sprkkr.sprkkr.sprkkr_grammar_types.AtomicType attribute)
(ase2sprkkr.sprkkr.sprkkr_grammar_types.Site attribute)
datatype_name (ase2sprkkr.common.grammar_types.arrays.Complex attribute)
(ase2sprkkr.common.grammar_types.basic.BaseBool attribute)
(ase2sprkkr.common.grammar_types.basic.BaseString attribute)
(ase2sprkkr.common.grammar_types.basic.Date attribute)
(ase2sprkkr.common.grammar_types.basic.FixedPointNumber attribute)
(ase2sprkkr.common.grammar_types.basic.Integer attribute)
(ase2sprkkr.common.grammar_types.basic.Number attribute)
(ase2sprkkr.common.grammar_types.basic.Real attribute)
(ase2sprkkr.common.grammar_types.basic.Unsigned attribute)
(ase2sprkkr.common.grammar_types.data.RestOfTheFile attribute)
(ase2sprkkr.common.grammar_types.grammar_type.TypedGrammarType attribute)
DataValidityError
DataValidityWarning
Date (class in ase2sprkkr.common.grammar_types.basic)
date (in module ase2sprkkr.common.grammar_types.basic)
DBAlreadyExistsError
dct_to_object() (in module ase2sprkkr.asr.core.utils)
dct_to_result() (in module ase2sprkkr.asr.core.results)
dE_zx (ase2sprkkr.asr.magnetic_anisotropy.Result property)
dE_zy (ase2sprkkr.asr.magnetic_anisotropy.Result property)
debug_pyparsing() (in module ase2sprkkr.common.debug)
decode() (ase2sprkkr.asr.core.results.DictEncoder method)
(ase2sprkkr.asr.core.results.JSONEncoder method)
(ase2sprkkr.asr.core.results.ResultEncoder method)
default() (ase2sprkkr.sprkkr.radial_meshes.Mesh static method)
(ase2sprkkr.sprkkr.reference_systems.ReferenceSystem static method)
default_api_url (ase2sprkkr.bindings.nomad.nomad_api.NomadApi attribute)
default_content() (in module ase2sprkkr.tools.commands.config)
default_options (in module ase2sprkkr.tools.commands.info)
default_parameters (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator attribute)
default_parameters() (ase2sprkkr.input_parameters.input_parameters.InputParameters class method)
default_value (ase2sprkkr.common.grammar_types.grammar_type.GrammarType attribute)
(ase2sprkkr.common.options.Option property)
DEFAULTDICT (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated attribute)
DefaultOutputReader (class in ase2sprkkr.outputs.readers.default)
DefaultProcess (class in ase2sprkkr.outputs.readers.default)
DefaultResult (class in ase2sprkkr.outputs.readers.default)
DefDictKey (class in ase2sprkkr.common.parsing_results)
definition (ase2sprkkr.common.configuration_containers.BaseConfigurationContainer property)
(ase2sprkkr.common.configuration_containers.Section property)
definition() (ase2sprkkr.input_parameters.input_parameters.InputParameters class method)
definition_from_dict() (ase2sprkkr.common.container_definitions.ConfigurationRootDefinition class method)
definition_modules (ase2sprkkr.input_parameters.input_parameters.InputParameters attribute)
definitions (ase2sprkkr.input_parameters.input_parameters.InputParameters attribute)
(ase2sprkkr.output_files.definitions.OutputFile attribute)
(ase2sprkkr.output_files.output_files.OutputFile attribute)
DefKeyword() (in module ase2sprkkr.common.grammar_types.basic)
deleter() (ase2sprkkr.common.decorators.cached_property method)
delimited_custom_value_grammar() (ase2sprkkr.common.container_definitions.ContainerDefinition class method)
(ase2sprkkr.common.container_definitions.SectionDefinition class method)
delimitedList() (in module ase2sprkkr.common.grammar)
delimiter (ase2sprkkr.common.grammar_types.arrays.Array attribute)
(ase2sprkkr.common.grammar_types.arrays.SetOf attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputSectionDefinition attribute)
(ase2sprkkr.output_files.output_files_definitions.OutputFileDefinition attribute)
(ase2sprkkr.outputs.output_definitions.OutputSectionDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotentialDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotSectionDefinition attribute)
delimiter_pattern (ase2sprkkr.potentials.custom_potential_section.SectionString attribute)
delimiter_str (ase2sprkkr.common.grammar_types.arrays.Array attribute)
(ase2sprkkr.common.grammar_types.arrays.SetOf attribute)
depends_on (ase2sprkkr.bindings.nomad.nomad.NomadEntry property)
depends_on() (ase2sprkkr.potentials.definitions.sections.occupation.OccupationSectionDefinition method)
(ase2sprkkr.potentials.potential_definitions.ASEArraySectionDefinition method)
(ase2sprkkr.potentials.potential_definitions.PotSectionDefinition method)
derivative() (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline method)
describe_entries() (in module ase2sprkkr.asr.database.browser)
describe_entry() (in module ase2sprkkr.asr.database.browser)
description (in module ase2sprkkr.tools.commands.info)
description() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
(ase2sprkkr.common.configuration_definitions.RealItemDefinition method)
determine_shape() (ase2sprkkr.common.generated_configuration_definitions.NumpyViewDefinition method)
diagonalize_full_hamiltonian() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
DICT (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated attribute)
(ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated.Type attribute)
dict_first_item() (in module ase2sprkkr.common.misc)
dict_from_parsed() (in module ase2sprkkr.common.parsing_results)
dict_to_list() (in module ase2sprkkr.asr.database.browser)
DictEncoder (class in ase2sprkkr.asr.core.results)
DictKey (class in ase2sprkkr.common.parsing_results)
DictKey.ResultClass (class in ase2sprkkr.common.parsing_results)
DictStr (class in ase2sprkkr.asr.core.types)
DielectricFunction (class in ase2sprkkr.asr.test.mocks.gpaw.response.df)
dipz (ase2sprkkr.asr.gs.Result property)
(ase2sprkkr.asr.gs.VacuumLevelResults property)
dir_common_attributes (ase2sprkkr.common.container_definitions.ContainerDefinition attribute)
(ase2sprkkr.config.ConfigFileDefinition attribute)
(ase2sprkkr.config.Section attribute)
directory (ase2sprkkr.outputs.task_result.KkrProcess attribute)
Directory (class in ase2sprkkr.common.directory)
DisabledAttributeError
displace_atom() (in module ase2sprkkr.asr.setup.displacements)
distance_to_non_pbc_boundary() (in module ase2sprkkr.asr.formalpolarization)
distance_to_sc() (in module ase2sprkkr.asr.phonopy)
do_not_skip_whitespaces_before_name (ase2sprkkr.common.configuration_definitions.RealItemDefinition attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputSectionDefinition attribute)
doc (ase2sprkkr.common.configuration.Configuration property)
dos (ase2sprkkr.outputs.readers.dos.DosResult property)
DOS (class in ase2sprkkr.output_files.definitions.dos)
dos() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
dos_at_ef_nosoc (ase2sprkkr.asr.pdos.Result property)
dos_at_ef_soc (ase2sprkkr.asr.pdos.Result property)
dos_filename (ase2sprkkr.outputs.readers.dos.DosResult property)
dos_for_site_type() (ase2sprkkr.output_files.definitions.dos.DOSOutputFile method)
DOSCalculator (class in ase2sprkkr.asr.test.mocks.gpaw.calculator)
DOSDefinition (class in ase2sprkkr.output_files.definitions.dos)
DOSOutputFile (class in ase2sprkkr.output_files.definitions.dos)
DosProcess (class in ase2sprkkr.outputs.readers.dos)
DosResult (class in ase2sprkkr.outputs.readers.dos)
down (ase2sprkkr.sprkkr.radial.RadialPotential property)
Dummy (class in ase2sprkkr.common.options)
DummyStub (class in ase2sprkkr.common.options)
duplicates_test_db() (in module ase2sprkkr.asr.test.fixtures)
dx (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh property)
dynamic_stability_level (ase2sprkkr.asr.phonopy.Result property)
dynamic_stability_phonons (ase2sprkkr.asr.phonons.Result property)
dynamic_stability_stiffness (ase2sprkkr.asr.stiffness.Result property)
E
E_B (ase2sprkkr.asr.bse.Result property)
E_x (ase2sprkkr.asr.magnetic_anisotropy.Result property)
E_y (ase2sprkkr.asr.magnetic_anisotropy.Result property)
E_z (ase2sprkkr.asr.magnetic_anisotropy.Result property)
edft (ase2sprkkr.asr.relax.Result property)
edit_upload_metadata() (ase2sprkkr.bindings.nomad.nomad_api.NomadApi method)
efermi (ase2sprkkr.asr.gs.GapsResult property)
(ase2sprkkr.asr.gs.Result property)
efermi_gw_nosoc (ase2sprkkr.asr.gw.Result property)
efermi_gw_soc (ase2sprkkr.asr.gw.Result property)
efermi_hse_nosoc (ase2sprkkr.asr.hse.Result property)
efermi_hse_soc (ase2sprkkr.asr.hse.Result property)
efermi_nosoc (ase2sprkkr.asr.gs.VacuumLevelResults property)
ehull (ase2sprkkr.asr.convex_hull.Result property)
eigenvalues (ase2sprkkr.asr.stiffness.Result property)
eigenvalues() (ase2sprkkr.asr.test.mocks.gpaw.spinorbit.SOC method)
eigs_kl (ase2sprkkr.asr.phonopy.Result property)
elements_from_refs() (in module ase2sprkkr.asr.fere)
em() (in module ase2sprkkr.asr.emasses)
embands() (in module ase2sprkkr.asr.emasses)
empty (ase2sprkkr.common.configuration_definitions.Switch attribute)
empty_spheres (ase2sprkkr.sprkkr.calculator.SPRKKR property)
empty_spheres() (in module ase2sprkkr.bindings.empty_spheres)
(in module ase2sprkkr.bindings.es_finder)
(in module ase2sprkkr.bindings.xband.spheres)
empty_spheres_atoms() (in module ase2sprkkr.bindings.empty_spheres)
EmptySpheresResult (class in ase2sprkkr.bindings.empty_spheres)
encode() (ase2sprkkr.asr.core.results.DictEncoder method)
(ase2sprkkr.asr.core.results.HTMLEncoder method)
(ase2sprkkr.asr.core.results.JSONEncoder method)
(ase2sprkkr.asr.core.results.ResultEncoder method)
(ase2sprkkr.asr.core.results.WebPanelEncoder method)
encode_json() (in module ase2sprkkr.asr.core.utils)
end_of_file (in module ase2sprkkr.common.grammar)
energies (ase2sprkkr.outputs.readers.scf.ScfResult property)
energy (ase2sprkkr.output_files.definitions.dos.DOSOutputFile property)
(ase2sprkkr.outputs.readers.scf.ScfResult property)
Energy (class in ase2sprkkr.common.grammar_types.basic)
energy (in module ase2sprkkr.common.grammar_types.basic)
ENERGY() (in module ase2sprkkr.input_parameters.definitions.sections)
enrich() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
(ase2sprkkr.common.generated_configuration_definitions.BaseGeneratedValueDefinition method)
(ase2sprkkr.common.generated_configuration_definitions.NumpyViewDefinition method)
(ase2sprkkr.common.grammar_types.arrays.Sequence method)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
(ase2sprkkr.common.value_definitions.ValueDefinition method)
entry_parameter_description() (in module ase2sprkkr.asr.database.browser)
enumerate() (ase2sprkkr.asr.test.mocks.gpaw.utilities.progressbar.ProgressBar method)
eps_clamped_vvv (ase2sprkkr.asr.piezoelectrictensor.Result property)
eps_vvv (ase2sprkkr.asr.piezoelectrictensor.Result property)
equivalent_sites (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfo property)
etot (ase2sprkkr.asr.gs.Result property)
(ase2sprkkr.asr.relax.Result property)
evac (ase2sprkkr.asr.gs.Result property)
evac1 (ase2sprkkr.asr.gs.VacuumLevelResults property)
evac2 (ase2sprkkr.asr.gs.VacuumLevelResults property)
evacdiff (ase2sprkkr.asr.gs.Result property)
(ase2sprkkr.asr.gs.VacuumLevelResults property)
evacdiff() (in module ase2sprkkr.asr.gs)
evacmean (ase2sprkkr.asr.gs.VacuumLevelResults property)
evalmodel() (in module ase2sprkkr.asr.emasses)
excluded_names_condition() (ase2sprkkr.common.container_definitions.ContainerDefinition method)
executable_dir (ase2sprkkr.sprkkr.calculator.SPRKKR property)
executable_params() (ase2sprkkr.input_parameters.input_parameters.InputParameters method)
executable_suffix (ase2sprkkr.sprkkr.calculator.SPRKKR property)
ExponentialMesh (class in ase2sprkkr.sprkkr.radial_meshes)
extdict (class in ase2sprkkr.ase.test.init_tests)
(class in ase2sprkkr.bindings.tests.init_tests)
(class in ase2sprkkr.bindings.xband.tests.init_tests)
(class in ase2sprkkr.common.init_tests)
(class in ase2sprkkr.common.test.init_tests)
(class in ase2sprkkr.input_parameters.test.init_tests)
(class in ase2sprkkr.output_files.test.init_tests)
(class in ase2sprkkr.outputs.test.init_tests)
(class in ase2sprkkr.potentials.test.init_tests)
(class in ase2sprkkr.sprkkr.test.init_tests)
(class in ase2sprkkr.tools.test.init_tests)
extend() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
ExternalEntry (class in ase2sprkkr.bindings.nomad.nomad)
extract_hash_from_file() (in module ase2sprkkr.asr.core.cli)
extract_recipe_from_filename() (in module ase2sprkkr.asr.database.browser)
extrapolate (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline attribute)
F
factory() (ase2sprkkr.common.configuration_containers.CustomSection class method)
(ase2sprkkr.common.options.CustomOption class method)
fermi_level() (in module ase2sprkkr.asr.utils.calculator_utils)
FermiDirac (class in ase2sprkkr.asr.test.mocks.gpaw.occupations)
fig() (in module ase2sprkkr.asr.database.browser)
file() (ase2sprkkr.bindings.nomad.nomad.NomadEntry method)
file_barrier() (in module ase2sprkkr.asr.core.utils)
filename_from_symbols() (in module ase2sprkkr.ase.symbols)
FilenameTemplator (class in ase2sprkkr.sprkkr.calculator)
filrefs() (in module ase2sprkkr.asr.chc)
filter_uids() (in module ase2sprkkr.asr.database.duplicates)
finalize() (ase2sprkkr.bindings.nomad.nomad.NomadArchive method)
find() (ase2sprkkr.common.configuration_containers.RootConfigurationContainer method)
find_class_matching_version() (in module ase2sprkkr.asr.core.results)
find_contours() (in module ase2sprkkr.asr.fermisurface)
find_default_mpi_runner() (in module ase2sprkkr.config)
find_duplicate_group() (in module ase2sprkkr.asr.database.duplicates)
find_file_in_folder() (in module ase2sprkkr.asr.defectformation)
find_s() (ase2sprkkr.asr.chc.Line method)
find_substitutions() (in module ase2sprkkr.asr.setup.decorate)
find_symmetry() (in module ase2sprkkr.bindings.xband.symmetry)
find_symmetry_ex() (in module ase2sprkkr.bindings.xband.symmetry)
find_ts() (ase2sprkkr.asr.chc.Hyperplane method)
finish() (ase2sprkkr.visualise.plot.Multiplot method)
finish_plot() (in module ase2sprkkr.visualise.plot)
first_non_none() (in module ase2sprkkr.common.misc)
fit() (in module ase2sprkkr.asr.emasses)
fixed_density() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
FixedPointNumber (class in ase2sprkkr.common.grammar_types.basic)
Flag (class in ase2sprkkr.common.grammar_types.basic)
flag (in module ase2sprkkr.common.grammar_types.basic)
floatjm() (in module ase2sprkkr.sprkkr.structure)
folder_tree() (in module ase2sprkkr.asr.test.test_database_fromtree)
for_mesh() (ase2sprkkr.sprkkr.atomic_types.AtomicType method)
(ase2sprkkr.sprkkr.radial.RadialValue method)
force_order (ase2sprkkr.common.container_definitions.ContainerDefinition attribute)
(ase2sprkkr.output_files.output_files_definitions.OutputFileDefinition attribute)
(ase2sprkkr.outputs.output_definitions.OutputSectionDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotentialDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotSectionDefinition attribute)
forces (ase2sprkkr.asr.gs.Result property)
format (ase2sprkkr.common.grammar_types.grammar_type.GrammarType property)
format() (in module ase2sprkkr.asr.core.cli)
format_as() (ase2sprkkr.asr.core.results.ASRResult method)
format_for_string() (in module ase2sprkkr.common.formats)
format_for_type() (in module ase2sprkkr.common.grammar_types.grammar_type)
format_key_description_pair() (in module ase2sprkkr.asr.core.results)
format_string() (ase2sprkkr.common.grammar_types.arrays.SpecialColumn method)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
formated_name (ase2sprkkr.common.configuration_definitions.RealItemDefinition property)
formats (ase2sprkkr.asr.bandstructure.Result attribute)
(ase2sprkkr.asr.berry.Result attribute)
(ase2sprkkr.asr.borncharges.Result attribute)
(ase2sprkkr.asr.bse.Result attribute)
(ase2sprkkr.asr.chc.Result attribute)
(ase2sprkkr.asr.convex_hull.Result attribute)
(ase2sprkkr.asr.core.results.ASRResult attribute)
(ase2sprkkr.asr.deformationpotentials.Result attribute)
(ase2sprkkr.asr.emasses.Result attribute)
(ase2sprkkr.asr.fermisurface.Result attribute)
(ase2sprkkr.asr.gs.Result attribute)
(ase2sprkkr.asr.gw.Result attribute)
(ase2sprkkr.asr.hse.Result attribute)
(ase2sprkkr.asr.infraredpolarizability.Result attribute)
(ase2sprkkr.asr.magnetic_anisotropy.Result attribute)
(ase2sprkkr.asr.magstate.Result attribute)
(ase2sprkkr.asr.pdos.Result attribute)
(ase2sprkkr.asr.phonons.Result attribute)
(ase2sprkkr.asr.phonopy.Result attribute)
(ase2sprkkr.asr.piezoelectrictensor.Result attribute)
(ase2sprkkr.asr.plasmafrequency.Result attribute)
(ase2sprkkr.asr.polarizability.Result attribute)
(ase2sprkkr.asr.projected_bandstructure.Result attribute)
(ase2sprkkr.asr.raman.Result attribute)
(ase2sprkkr.asr.stiffness.Result attribute)
(ase2sprkkr.asr.structureinfo.Result attribute)
(ase2sprkkr.asr.test.test_core_results.MyResult attribute)
formula (ase2sprkkr.asr.structureinfo.Result property)
formulas_eq() (in module ase2sprkkr.asr.fere)
fortran_format() (in module ase2sprkkr.common.formats)
frequencies (ase2sprkkr.asr.polarizability.Result property)
from_atoms() (ase2sprkkr.asr.relax.SpgAtoms class method)
(ase2sprkkr.potentials.potentials.Potential class method)
(ase2sprkkr.sprkkr.atoms_region.AtomsRegion static method)
from_dict() (ase2sprkkr.asr.chc.Intermediate method)
(ase2sprkkr.asr.chc.LeanIntermediate method)
(ase2sprkkr.asr.chc.Reference method)
from_file() (ase2sprkkr.input_parameters.input_parameters.InputParameters class method)
(ase2sprkkr.output_files.definitions.OutputFile class method)
(ase2sprkkr.output_files.output_files.OutputFile class method)
(ase2sprkkr.outputs.task_result.TaskResult class method)
(ase2sprkkr.potentials.potentials.Potential static method)
from_format() (ase2sprkkr.asr.core.results.ASRResult class method)
from_julich() (ase2sprkkr.sprkkr.radial.RadialPotential static method)
from_munchen() (ase2sprkkr.sprkkr.radial.RadialPotential static method)
from_reference() (ase2sprkkr.asr.chc.ConvexHullReference method)
from_string() (ase2sprkkr.potentials.potentials.Potential class method)
from_symbol() (ase2sprkkr.physics.lattice_data.Pearson static method)
from_text() (ase2sprkkr.sprkkr.structure.AtomData static method)
from_tuple() (ase2sprkkr.sprkkr.radial_meshes.FullpotMesh class method)
from_values() (ase2sprkkr.common.unique_values.UniqueValuesMapping static method)
fromdata() (ase2sprkkr.asr.core.results.ASRResult class method)
fromdict() (ase2sprkkr.asr.core.results.ASRResult class method)
(ase2sprkkr.asr.core.results.ObjectDescription class method)
full_format_for_string() (in module ase2sprkkr.common.formats)
fullpot_tuple() (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh method)
FullpotMesh (class in ase2sprkkr.sprkkr.radial_meshes)
G
G0W0 (class in ase2sprkkr.asr.test.mocks.gpaw.response.g0w0)
gamma (ase2sprkkr.asr.relax.Result property)
gap (ase2sprkkr.asr.gs.GapsResult property)
(ase2sprkkr.asr.gs.Result property)
gap_dir (ase2sprkkr.asr.gs.GapsResult property)
(ase2sprkkr.asr.gs.Result property)
gap_dir_gw (ase2sprkkr.asr.gw.Result property)
gap_dir_gw_nosoc (ase2sprkkr.asr.gw.Result property)
gap_dir_hse (ase2sprkkr.asr.hse.Result property)
gap_dir_hse_nosoc (ase2sprkkr.asr.hse.Result property)
gap_dir_nosoc (ase2sprkkr.asr.gs.Result property)
gap_gw (ase2sprkkr.asr.gw.Result property)
gap_gw_nosoc (ase2sprkkr.asr.gw.Result property)
gap_hse (ase2sprkkr.asr.hse.Result property)
gap_hse_nosoc (ase2sprkkr.asr.hse.Result property)
gap_nosoc (ase2sprkkr.asr.gs.Result property)
gaps() (in module ase2sprkkr.asr.gs)
gaps_nosoc (ase2sprkkr.asr.gs.Result property)
GapsResult (class in ase2sprkkr.asr.gs)
Gather (class in ase2sprkkr.common.configuration_definitions)
gather() (in module ase2sprkkr.common.configuration_definitions)
gather_files() (in module ase2sprkkr.tools.commands.nomad)
gd (ase2sprkkr.asr.test.mocks.gpaw.calculator.WaveFunctions attribute)
generate_grammar() (in module ase2sprkkr.common.grammar)
generate_structures() (in module ase2sprkkr.asr.setup.decorate)
GeneratedValueDefinition (class in ase2sprkkr.common.generated_configuration_definitions)
get() (ase2sprkkr.asr.core.material.Material method)
(ase2sprkkr.asr.core.results.ASRResult method)
(ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.options.Option method)
(ase2sprkkr.common.parsing_results.Key method)
(ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method)
(ase2sprkkr.common.section_adaptors.MergeSectionAdaptor method)
(ase2sprkkr.common.section_adaptors.MergeSectionDefinitionAdaptor method)
(ase2sprkkr.common.section_adaptors.SectionAdaptor method)
(ase2sprkkr.sprkkr.calculator.SPRKKR method)
get_1bz_k() (in module ase2sprkkr.asr.gs)
get_2nd_order_extremum() (in module ase2sprkkr.asr.emasses)
get_3rd_order_extremum() (in module ase2sprkkr.asr.emasses)
get_all_displacements() (in module ase2sprkkr.asr.setup.displacements)
get_all_eigenvalues() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
get_array() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method)
get_atomic_numbers() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method)
get_atomic_polarization_phase() (in module ase2sprkkr.asr.formalpolarization)
get_authentication_token() (ase2sprkkr.bindings.nomad.nomad_api.NomadApi method)
get_berry_phases() (in module ase2sprkkr.asr.test.mocks.gpaw.berryphase)
get_bs_sampling() (in module ase2sprkkr.asr.projected_bandstructure)
get_bt_ks() (in module ase2sprkkr.asr.emasses)
get_bz_k_points() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
get_bz_to_ibz_map() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
get_calculator() (in module ase2sprkkr.asr.calculators)
get_cell() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method)
get_config_dir() (in module ase2sprkkr.asr.core.cli)
get_coords() (in module ase2sprkkr.asr.chc)
get_dE_alpha() (in module ase2sprkkr.asr.fere)
get_default_mpi_runner() (in module ase2sprkkr.config)
get_dep_tree() (in module ase2sprkkr.asr.core.utils)
get_dimtypes() (in module ase2sprkkr.asr.dimensionality)
get_dipole_polarization_phase() (in module ase2sprkkr.asr.formalpolarization)
get_displacement_folder() (in module ase2sprkkr.asr.setup.displacements)
get_eigenvalues() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
(in module ase2sprkkr.asr.utils.calculator_utils)
get_electronic_polarization_phase() (in module ase2sprkkr.asr.formalpolarization)
get_electrostatic_potential() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
get_emass_dict_from_row() (in module ase2sprkkr.asr.emasses)
get_extremum_type() (in module ase2sprkkr.asr.emasses)
get_fermi_level() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
get_filenames() (in module ase2sprkkr.asr.utils.refinegs)
get_forces() (ase2sprkkr.asr.relax.SpgAtoms method)
get_formats() (ase2sprkkr.asr.core.results.ASRResult class method)
get_frequencies() (ase2sprkkr.asr.test.mocks.gpaw.response.df.DielectricFunction method)
get_gap_info() (in module ase2sprkkr.asr.gs)
get_gapskn() (in module ase2sprkkr.asr.emasses)
get_git_rev_list() (in module ase2sprkkr.asr.core.cli)
get_hash_of_atoms() (in module ase2sprkkr.asr.database.material_fingerprint)
get_hof() (in module ase2sprkkr.asr.chc)
(in module ase2sprkkr.asr.fere)
get_ibz_k_points() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
get_k_point_weights() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
get_key_descriptions() (in module ase2sprkkr.asr.core.results)
get_kpts_size() (in module ase2sprkkr.asr.bse)
(in module ase2sprkkr.asr.gw)
(in module ase2sprkkr.asr.hse)
(in module ase2sprkkr.asr.plasmafrequency)
(in module ase2sprkkr.asr.polarizability)
(in module ase2sprkkr.asr.utils.kpts)
get_l_a() (in module ase2sprkkr.asr.pdos)
get_magstate() (in module ase2sprkkr.asr.magstate)
get_material_from_folder() (in module ase2sprkkr.asr.core.material)
get_members() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
get_name() (in module ase2sprkkr.asr.emasses)
get_new_axis() (ase2sprkkr.visualise.plot.Multiplot method)
get_number_of_bands() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
get_number_of_conduction_electrons() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
get_number_of_electrons() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
get_number_of_spins() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
get_number_of_valence_electrons() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
get_obj_id() (ase2sprkkr.asr.core.results.ASRResult class method)
get_object_desc() (ase2sprkkr.asr.core.results.ASRResult method)
get_object_matching_obj_id() (in module ase2sprkkr.asr.core.results)
get_object_types() (in module ase2sprkkr.asr.core.results)
get_orbital_ldos() (in module ase2sprkkr.asr.projected_bandstructure)
get_ordered_syl_dict() (in module ase2sprkkr.asr.pdos)
get_p_ab() (in module ase2sprkkr.asr.setup.decorate)
get_parameters() (in module ase2sprkkr.asr.exchange)
get_parstr() (in module ase2sprkkr.asr.utils.refinegs)
get_path() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
(ase2sprkkr.common.options.BaseOption method)
get_phonon_pol() (in module ase2sprkkr.asr.infraredpolarizability)
get_pie_markers() (in module ase2sprkkr.asr.projected_bandstructure)
get_pie_slice() (in module ase2sprkkr.asr.projected_bandstructure)
get_polarizability() (ase2sprkkr.asr.test.mocks.gpaw.response.bse.BSE method)
(ase2sprkkr.asr.test.mocks.gpaw.response.df.DielectricFunction method)
get_range() (in module ase2sprkkr.asr.emasses)
get_reader_function() (in module ase2sprkkr.asr.core.results)
get_recipe_from_name() (in module ase2sprkkr.asr.core.utils)
get_reduced_formula() (in module ase2sprkkr.asr.structureinfo)
get_reference_energies() (in module ase2sprkkr.asr.convex_hull)
get_relevant_strains() (in module ase2sprkkr.asr.setup.strains)
get_rmsd() (in module ase2sprkkr.asr.database.rmsd)
get_scaled_positions() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method)
get_spin_axis() (in module ase2sprkkr.asr.magnetic_anisotropy)
get_spin_index() (in module ase2sprkkr.asr.magnetic_anisotropy)
get_strain_from_atoms() (in module ase2sprkkr.asr.test.test_piezoelectrictensor)
get_strained_folder_name() (in module ase2sprkkr.asr.setup.strains)
get_stress() (ase2sprkkr.asr.relax.SpgAtoms method)
get_symbol() (ase2sprkkr.sprkkr.structure.AtomData method)
get_token() (in module ase2sprkkr.tools.commands.nomad)
get_uid_of_atoms() (in module ase2sprkkr.asr.database.material_fingerprint)
get_value() (ase2sprkkr.common.value_definitions.ValueDefinition method)
get_vb_cb_indices() (in module ase2sprkkr.asr.emasses)
get_wavefunctions() (in module ase2sprkkr.asr.formalpolarization)
get_webcontent() (in module ase2sprkkr.asr.test.fixtures)
get_webpanels_from_material() (in module ase2sprkkr.asr.core.material)
get_yl_colors() (in module ase2sprkkr.asr.pdos)
get_yl_ordering() (in module ase2sprkkr.asr.projected_bandstructure)
getter() (ase2sprkkr.common.generated_configuration_definitions.Length method)
(ase2sprkkr.common.generated_configuration_definitions.NumpyViewDefinition method)
GlobalSystemParameter (class in ase2sprkkr.potentials.definitions.sections.global_system_parameter)
GlobalSystemParameterDefinition (class in ase2sprkkr.potentials.definitions.sections.global_system_parameter)
gpw2eigs() (in module ase2sprkkr.asr.utils.gpw2eigs)
grammar() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
grammar_cache (ase2sprkkr.common.grammar_types.basic.BaseRealWithUnits attribute)
grammar_name() (ase2sprkkr.common.grammar_types.arrays.Array method)
(ase2sprkkr.common.grammar_types.arrays.Sequence method)
(ase2sprkkr.common.grammar_types.arrays.Table method)
(ase2sprkkr.common.grammar_types.basic.BaseRealWithUnits method)
(ase2sprkkr.common.grammar_types.basic.Bool method)
(ase2sprkkr.common.grammar_types.basic.Date method)
(ase2sprkkr.common.grammar_types.basic.Flag method)
(ase2sprkkr.common.grammar_types.basic.IntBool method)
(ase2sprkkr.common.grammar_types.basic.Integer method)
(ase2sprkkr.common.grammar_types.basic.Keyword method)
(ase2sprkkr.common.grammar_types.basic.LineString method)
(ase2sprkkr.common.grammar_types.basic.QString method)
(ase2sprkkr.common.grammar_types.basic.Real method)
(ase2sprkkr.common.grammar_types.basic.String method)
(ase2sprkkr.common.grammar_types.basic.Unsigned method)
(ase2sprkkr.common.grammar_types.data.RestOfTheFile method)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
(ase2sprkkr.potentials.custom_potential_section.SectionString method)
grammar_of_delimiter (ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputSectionDefinition attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputValueDefinition attribute)
(ase2sprkkr.output_files.output_files_definitions.OutputFileDefinition attribute)
(ase2sprkkr.output_files.output_files_definitions.OutputFileValueDefinition attribute)
(ase2sprkkr.outputs.output_definitions.OutputSectionDefinition attribute)
(ase2sprkkr.outputs.output_definitions.OutputValueDefinition attribute)
(ase2sprkkr.outputs.output_definitions.OutputValueEqualDefinition attribute)
(ase2sprkkr.potentials.custom_potential_section.SectionString attribute)
(ase2sprkkr.potentials.potential_definitions.PotentialDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotSectionDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotValueDefinition attribute)
GrammarType (class in ase2sprkkr.common.grammar_types.grammar_type)
gscheck() (in module ase2sprkkr.asr.chc)
H
HackedASRResult (class in ase2sprkkr.asr.core.results)
has_any_value() (ase2sprkkr.common.configuration_containers.BaseConfigurationContainer method)
(ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.options.Dummy method)
(ase2sprkkr.common.options.Option method)
(ase2sprkkr.potentials.potential_sections.ASEArraySection method)
has_converged_data() (ase2sprkkr.sprkkr.atomic_types.AtomicType method)
(ase2sprkkr.sprkkr.io_data.WriteIoData method)
has_default (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated.Numbering property)
has_grammar() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
(ase2sprkkr.common.configuration_definitions.Ignored method)
has_inversion() (in module ase2sprkkr.asr.utils.symmetry)
has_inversion_symmetry (ase2sprkkr.asr.structureinfo.Result property)
has_name() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
(ase2sprkkr.common.configuration_definitions.RealItemDefinition method)
has_potential() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
has_symmetry (ase2sprkkr.sprkkr.sites.Site property)
(ase2sprkkr.sprkkr.sites.SiteType property)
has_value (ase2sprkkr.common.grammar_types.basic.BasicSeparator attribute)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType attribute)
header() (ase2sprkkr.common.grammar_types.arrays.SpecialColumn method)
help() (ase2sprkkr.common.configuration.Configuration method)
hform (ase2sprkkr.asr.convex_hull.Result property)
hof() (in module ase2sprkkr.asr.convex_hull)
HostMadelungPotentialSection (class in ase2sprkkr.potentials.definitions.sections.host_madelung_potential)
HostMadelungPotentialSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.host_madelung_potential)
hse() (in module ase2sprkkr.asr.hse)
hse_spinorbit() (in module ase2sprkkr.asr.hse)
HTMLEncoder (class in ase2sprkkr.asr.core.results)
Hyperplane (class in ase2sprkkr.asr.chc)
I
I (ase2sprkkr.common.grammar_types.arrays.Complex attribute)
(ase2sprkkr.common.grammar_types.basic.Bool attribute)
(ase2sprkkr.common.grammar_types.basic.Date attribute)
(ase2sprkkr.common.grammar_types.basic.Energy attribute)
(ase2sprkkr.common.grammar_types.basic.Flag attribute)
(ase2sprkkr.common.grammar_types.basic.IntBool attribute)
(ase2sprkkr.common.grammar_types.basic.Integer attribute)
(ase2sprkkr.common.grammar_types.basic.LineString attribute)
(ase2sprkkr.common.grammar_types.basic.QString attribute)
(ase2sprkkr.common.grammar_types.basic.Real attribute)
(ase2sprkkr.common.grammar_types.basic.Separator attribute)
(ase2sprkkr.common.grammar_types.basic.String attribute)
(ase2sprkkr.common.grammar_types.basic.Unsigned attribute)
(ase2sprkkr.potentials.custom_potential_section.SectionString attribute)
(ase2sprkkr.sprkkr.sprkkr_grammar_types.AtomicType attribute)
(ase2sprkkr.sprkkr.sprkkr_grammar_types.Site attribute)
ibz2bz() (in module ase2sprkkr.asr.test.mocks.gpaw.utilities.ibz2bz)
id_a (ase2sprkkr.asr.test.mocks.gpaw.calculator.Setups property)
ids (ase2sprkkr.sprkkr.atoms_region.AtomsRegion property)
if_defined() (in module ase2sprkkr.common.configuration_definitions)
if_not_defined() (in module ase2sprkkr.common.configuration_definitions)
ignore_signal() (in module ase2sprkkr.common.subprocess)
IGNORED (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated attribute)
Ignored (class in ase2sprkkr.common.configuration_definitions)
IgnoredKey (class in ase2sprkkr.common.parsing_results)
images (ase2sprkkr.asr.relax.Result property)
implemented_properties (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator attribute)
(ase2sprkkr.sprkkr.calculator.SPRKKR attribute)
in_subprocess() (in module ase2sprkkr.common.subprocess)
increase_indent() (ase2sprkkr.common.yaml.IndentDumper method)
IndentDumper (class in ase2sprkkr.common.yaml)
index() (ase2sprkkr.sprkkr.sites.SiteType method)
index_of_dos_for_site_type() (ase2sprkkr.output_files.definitions.dos.DOSOutputFile method)
indexes() (ase2sprkkr.common.unique_values.UniqueValuesMapping method)
indices (ase2sprkkr.asr.convex_hull.Result property)
info (ase2sprkkr.common.configuration.Configuration property)
info() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
(ase2sprkkr.common.configuration_definitions.RealItemDefinition method)
info_in_data_description (ase2sprkkr.common.configuration_definitions.RealItemDefinition attribute)
(ase2sprkkr.config.Section attribute)
InheritingValueModifier (class in ase2sprkkr.common.value_definitions)
initialize_asr_configuration_dir() (in module ase2sprkkr.asr.core.cli)
input_file (ase2sprkkr.sprkkr.calculator.SPRKKR attribute)
input_parameters (ase2sprkkr.outputs.task_result.KkrProcess attribute)
(ase2sprkkr.outputs.task_result.TaskResult property)
(ase2sprkkr.sprkkr.calculator.SPRKKR property)
input_parameters() (in module ase2sprkkr.input_parameters.definitions.arpes)
(in module ase2sprkkr.input_parameters.definitions.bsfek)
(in module ase2sprkkr.input_parameters.definitions.bsfkk)
(in module ase2sprkkr.input_parameters.definitions.dos)
(in module ase2sprkkr.input_parameters.definitions.gilbert)
(in module ase2sprkkr.input_parameters.definitions.jxc)
(in module ase2sprkkr.input_parameters.definitions.marpes)
(in module ase2sprkkr.input_parameters.definitions.phagen)
(in module ase2sprkkr.input_parameters.definitions.scf)
input_parameters_file (ase2sprkkr.outputs.task_result.TaskResult property)
InputParameters (class in ase2sprkkr.input_parameters.input_parameters)
InputParametersDefinition (class in ase2sprkkr.input_parameters.input_parameters_definitions)
inputs() (ase2sprkkr.bindings.nomad.nomad.NomadEntry method)
InputSection (class in ase2sprkkr.input_parameters.input_parameters)
InputSectionDefinition (class in ase2sprkkr.input_parameters.input_parameters_definitions)
InputValueDefinition (class in ase2sprkkr.input_parameters.input_parameters_definitions)
instantiate() (ase2sprkkr.asr.core.results.ObjectDescription method)
int_bool (in module ase2sprkkr.common.grammar_types.basic)
IntBool (class in ase2sprkkr.common.grammar_types.basic)
Integer (class in ase2sprkkr.common.grammar_types.basic)
integer (in module ase2sprkkr.common.grammar_types.basic)
integrate() (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline method)
Intermediate (class in ase2sprkkr.asr.chc)
international_numbers_to_AP (in module ase2sprkkr.physics.lattice_data)
interp_freqs_kl (ase2sprkkr.asr.phonons.Result property)
interpolate() (ase2sprkkr.sprkkr.radial.RadialValue method)
(ase2sprkkr.sprkkr.radial_meshes.Mesh method)
interpolator (ase2sprkkr.sprkkr.radial.RadialValue property)
interpolator() (ase2sprkkr.sprkkr.radial_meshes.Mesh method)
interpolator_for_coors() (ase2sprkkr.sprkkr.radial_meshes.Mesh class method)
intersection() (in module ase2sprkkr.asr.defectformation)
intersects() (ase2sprkkr.asr.chc.Line method)
irr_l (ase2sprkkr.asr.phonopy.Result property)
is_array (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated property)
is_asr_initialized() (in module ase2sprkkr.asr.core.cli)
is_changed() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.options.Option method)
(ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method)
is_collinear() (in module ase2sprkkr.asr.chc)
is_dangerous() (ase2sprkkr.common.options.Option method)
(ase2sprkkr.common.section_adaptors.MergeSectionAdaptor method)
(ase2sprkkr.common.section_adaptors.MergeSectionDefinitionAdaptor method)
(ase2sprkkr.common.section_adaptors.SectionAdaptor method)
is_dict (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated property)
is_equivalent_to() (ase2sprkkr.common.unique_values.UniqueValuesMapping method)
is_generated (ase2sprkkr.common.generated_configuration_definitions.BaseGeneratedValueDefinition attribute)
(ase2sprkkr.common.generated_configuration_definitions.Length attribute)
(ase2sprkkr.common.value_definitions.ValueDefinition attribute)
is_hidden (ase2sprkkr.common.configuration_definitions.VirtualDefinition attribute)
is_independent() (in module ase2sprkkr.asr.chc)
is_independent_on_the_predecessor (ase2sprkkr.common.configuration_definitions.BaseDefinition attribute)
(ase2sprkkr.common.configuration_definitions.RealItemDefinition property)
(ase2sprkkr.common.grammar_types.basic.Keyword attribute)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType attribute)
(ase2sprkkr.common.value_definitions.ValueDefinition property)
is_it_an_input_parameters_name() (ase2sprkkr.input_parameters.input_parameters.InputParameters class method)
is_it_the_default_value() (ase2sprkkr.common.options.Option method)
is_magnetic (ase2sprkkr.asr.magstate.Result property)
is_magnetic() (in module ase2sprkkr.asr.utils.magnetism)
is_mpi() (ase2sprkkr.input_parameters.input_parameters.InputParameters method)
is_numpy_array (ase2sprkkr.common.grammar_types.arrays.Array property)
is_relax_done() (in module ase2sprkkr.asr.relax)
is_repeated (ase2sprkkr.common.configuration_definitions.BaseDefinition attribute)
is_required (ase2sprkkr.common.options.Option property)
is_results_file() (in module ase2sprkkr.asr.core.fix_old_files)
(in module ase2sprkkr.asr.database.browser)
is_set() (ase2sprkkr.common.options.Option method)
is_single() (ase2sprkkr.asr.chc.ConvexHullReference method)
is_stored (ase2sprkkr.common.generated_configuration_definitions.BaseGeneratedValueDefinition attribute)
(ase2sprkkr.common.generated_configuration_definitions.Length attribute)
is_the_same_value() (ase2sprkkr.common.grammar_types.arrays.Array static method)
(ase2sprkkr.common.grammar_types.arrays.Sequence static method)
(ase2sprkkr.common.grammar_types.arrays.Table static method)
(ase2sprkkr.common.grammar_types.data.NumpyArray static method)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType static method)
is_vacuum (ase2sprkkr.sprkkr.sites.Site property)
is_vacuum() (ase2sprkkr.sprkkr.atomic_types.AtomicType method)
(ase2sprkkr.sprkkr.sites.SiteType method)
is_validated (ase2sprkkr.common.generated_configuration_definitions.BaseGeneratedValueDefinition attribute)
(ase2sprkkr.common.generated_configuration_definitions.Length attribute)
(ase2sprkkr.common.value_definitions.ValueDefinition attribute)
item_hook() (ase2sprkkr.common.configuration_definitions.Switch method)
item_type (ase2sprkkr.common.configuration_definitions.VirtualDefinition attribute)
(ase2sprkkr.common.container_definitions.ConfigurationRootDefinition attribute)
(ase2sprkkr.common.container_definitions.ContainerDefinition attribute)
(ase2sprkkr.common.generated_configuration_definitions.BaseGeneratedValueDefinition attribute)
(ase2sprkkr.common.value_definitions.ValueDefinition attribute)
items() (ase2sprkkr.asr.core.results.ASRResult method)
(ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method)
(ase2sprkkr.sprkkr.occupations.Occupation method)
items_for() (ase2sprkkr.common.configuration_definitions.Switch method)
iter_unique() (ase2sprkkr.common.unique_values.UniqueValuesMapping method)
iterate_data_slices() (ase2sprkkr.output_files.definitions.dos.DOSOutputFile method)
iterate_dos() (ase2sprkkr.output_files.definitions.dos.DOSOutputFile method)
iteration_values() (ase2sprkkr.outputs.readers.scf.ScfResult method)
J
jrmt (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh property)
jrws (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh property)
JSONEncoder (class in ase2sprkkr.asr.core.results)
julich (ase2sprkkr.sprkkr.radial.RadialPotential property)
jxc() (ase2sprkkr.input_parameters.test.test_definitions.TestDefinitions method)
K
k_cbm_c (ase2sprkkr.asr.gs.GapsResult property)
(ase2sprkkr.asr.gs.Result property)
k_cbm_dir_c (ase2sprkkr.asr.gs.GapsResult property)
(ase2sprkkr.asr.gs.Result property)
k_vbm_c (ase2sprkkr.asr.gs.GapsResult property)
(ase2sprkkr.asr.gs.Result property)
k_vbm_dir_c (ase2sprkkr.asr.gs.GapsResult property)
(ase2sprkkr.asr.gs.Result property)
kcbm (ase2sprkkr.asr.gw.Result property)
(ase2sprkkr.asr.hse.Result property)
kcbm_nosoc (ase2sprkkr.asr.gw.Result property)
(ase2sprkkr.asr.hse.Result property)
kd (ase2sprkkr.asr.test.mocks.gpaw.calculator.WaveFunctions attribute)
Key (class in ase2sprkkr.common.parsing_results)
key_descriptions (ase2sprkkr.asr.bandstructure.Result attribute)
(ase2sprkkr.asr.berry.Result attribute)
(ase2sprkkr.asr.borncharges.Result attribute)
(ase2sprkkr.asr.bse.Result attribute)
(ase2sprkkr.asr.convex_hull.Result attribute)
(ase2sprkkr.asr.core.results.ASRResult attribute)
(ase2sprkkr.asr.gs.GapsResult attribute)
(ase2sprkkr.asr.gs.Result attribute)
(ase2sprkkr.asr.gs.VacuumLevelResults attribute)
(ase2sprkkr.asr.gw.Result attribute)
(ase2sprkkr.asr.hse.Result attribute)
(ase2sprkkr.asr.infraredpolarizability.Result attribute)
(ase2sprkkr.asr.magnetic_anisotropy.Result attribute)
(ase2sprkkr.asr.magstate.Result attribute)
(ase2sprkkr.asr.pdos.Result attribute)
(ase2sprkkr.asr.phonons.Result attribute)
(ase2sprkkr.asr.phonopy.Result attribute)
(ase2sprkkr.asr.piezoelectrictensor.Result attribute)
(ase2sprkkr.asr.plasmafrequency.Result attribute)
(ase2sprkkr.asr.polarizability.Result attribute)
(ase2sprkkr.asr.projected_bandstructure.Result attribute)
(ase2sprkkr.asr.relax.Result attribute)
(ase2sprkkr.asr.stiffness.Result attribute)
(ase2sprkkr.asr.structureinfo.Result attribute)
(ase2sprkkr.asr.test.test_core_results.MyResult attribute)
(ase2sprkkr.asr.test.test_core_results.MyResultVer0 attribute)
keys() (ase2sprkkr.asr.core.results.ASRResult method)
KeyValuePair (class in ase2sprkkr.asr.setinfo)
Keyword (class in ase2sprkkr.common.grammar_types.basic)
kkrch() (ase2sprkkr.sprkkr.calculator.SPRKKR method)
kkrgen() (ase2sprkkr.sprkkr.calculator.SPRKKR method)
KkrProcess (class in ase2sprkkr.outputs.task_result)
kkrspec() (ase2sprkkr.sprkkr.calculator.SPRKKR method)
kpts2sizeandoffsets() (in module ase2sprkkr.asr.test.mocks.gpaw.kpt_descriptor)
kptsinsphere() (in module ase2sprkkr.asr.emasses)
kvbm (ase2sprkkr.asr.gw.Result property)
(ase2sprkkr.asr.hse.Result property)
kvbm_nosoc (ase2sprkkr.asr.gw.Result property)
(ase2sprkkr.asr.hse.Result property)
kwargs (ase2sprkkr.asr.core.results.ObjectDescription property)
L
label (ase2sprkkr.asr.chc.Intermediate property)
last_iteration (ase2sprkkr.outputs.readers.scf.ScfResult property)
lattice_vectors() (in module ase2sprkkr.asr.phonopy)
LatticeData (class in ase2sprkkr.physics.lattice_data)
LatticeSection (class in ase2sprkkr.potentials.definitions.sections.lattice)
LatticeSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.lattice)
LayerData (class in ase2sprkkr.sprkkr.structure)
layout() (in module ase2sprkkr.asr.database.browser)
LazyString (class in ase2sprkkr.common.lazy_string)
LeanIntermediate (class in ase2sprkkr.asr.chc)
len_of_unique() (ase2sprkkr.common.unique_values.UniqueValuesMapping method)
Length (class in ase2sprkkr.common.generated_configuration_definitions)
Line (class in ase2sprkkr.asr.chc)
line() (in module ase2sprkkr.asr.defectformation)
line_end (in module ase2sprkkr.common.grammar)
line_intersection() (in module ase2sprkkr.asr.defectformation)
line_string (in module ase2sprkkr.common.grammar_types.basic)
LineString (class in ase2sprkkr.common.grammar_types.basic)
LIST (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated.Type attribute)
load_data() (in module ase2sprkkr.asr.fere)
load_user_preferences() (in module ase2sprkkr.config)
log() (ase2sprkkr.asr.relax.myBFGS method)
lower_counter() (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfoBlock method)
M
magmom (ase2sprkkr.asr.magstate.Result property)
magmoms (ase2sprkkr.asr.magstate.Result property)
magnetic_atoms() (in module ase2sprkkr.asr.utils.magnetism)
magstate (ase2sprkkr.asr.magstate.Result property)
main() (in module ase2sprkkr.common.tools)
(in module ase2sprkkr.examples.A1_Fe_scf_simple.Fe)
(in module ase2sprkkr.examples.A2_Fe_scf_input_modifications.Fe)
(in module ase2sprkkr.examples.A3_Fe_dos.Fe)
(in module ase2sprkkr.examples.A4_CPA_Example.Ni_doped_STO)
(in module ase2sprkkr.examples.A5_Al_EOS.Al)
(in module ase2sprkkr.examples.A6_Cu_MSSPEC.Cu)
(in module ase2sprkkr.examples.A7_SrTiO3_MSSPEC.STO)
(in module ase2sprkkr.examples.A8_ARPES_and_plotting.arpes)
(in module ase2sprkkr.tools.shared)
make_complete() (ase2sprkkr.potentials.potentials.Potential method)
make_folder_dict() (in module ase2sprkkr.asr.database.totree)
make_folder_tree() (in module ase2sprkkr.asr.database.totree)
make_panel_figures() (in module ase2sprkkr.asr.core.material)
make_property() (in module ase2sprkkr.asr.core.results)
make_test_db() (in module ase2sprkkr.asr.test.test_database_totree)
make_the_plots() (in module ase2sprkkr.asr.emasses)
make_tree() (in module ase2sprkkr.asr.test.test_database_fromtree)
mandatory (ase2sprkkr.potentials.custom_potential_section.CustomPotentialSectionDefinition attribute)
map_io_to_nomad() (in module ase2sprkkr.bindings.nomad.nomad)
mapping (ase2sprkkr.common.unique_values.UniqueValuesMapping attribute)
Material (class in ase2sprkkr.asr.core.material)
MaterialNotFoundError
maybeclassmethod (class in ase2sprkkr.common.decorators)
md5sum() (in module ase2sprkkr.asr.core.utils)
members() (ase2sprkkr.common.container_definitions.ContainerDefinition method)
mendeleev (ase2sprkkr.sprkkr.atomic_types.AtomicType property)
merge() (ase2sprkkr.common.unique_values.UniqueValuesMapping method)
merge_panels() (in module ase2sprkkr.asr.database.browser)
MergeSectionAdaptor (class in ase2sprkkr.common.section_adaptors)
MergeSectionDefinitionAdaptor (class in ase2sprkkr.common.section_adaptors)
mesh (ase2sprkkr.sprkkr.atomic_types.AtomicType property)
(ase2sprkkr.sprkkr.occupations.Occupation property)
(ase2sprkkr.sprkkr.radial.RadialValue property)
(ase2sprkkr.sprkkr.sites.Site property)
(ase2sprkkr.sprkkr.sites.SiteType property)
Mesh (class in ase2sprkkr.sprkkr.radial_meshes)
Mesh.CubicSpline (class in ase2sprkkr.sprkkr.radial_meshes)
meshes (ase2sprkkr.sprkkr.io_data.WriteIoData property)
MeshInformationSection (class in ase2sprkkr.potentials.definitions.sections.mesh_information)
MeshInformationSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.mesh_information)
metadata (ase2sprkkr.asr.core.results.ASRResult property)
MetaData (class in ase2sprkkr.asr.core.results)
MetaDataNotSetError
mgs() (in module ase2sprkkr.asr.chc)
mgsls() (in module ase2sprkkr.asr.chc)
mingocorrection() (in module ase2sprkkr.asr.phonons)
minhessianeig (ase2sprkkr.asr.phonons.Result property)
(ase2sprkkr.asr.phonopy.Result property)
minimize_error() (in module ase2sprkkr.asr.fere)
miscellaneous_section() (in module ase2sprkkr.asr.database.browser)
missing_value() (ase2sprkkr.common.grammar_types.basic.Flag method)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
mockgpaw() (in module ase2sprkkr.asr.test.fixtures)
MODE (in module ase2sprkkr.input_parameters.definitions.sections)
model() (in module ase2sprkkr.asr.emasses)
modes_kl (ase2sprkkr.asr.phonons.Result property)
modify_definition() (ase2sprkkr.common.generated_configuration_definitions.Length method)
(ase2sprkkr.common.value_definitions.InheritingValueModifier method)
module
ase2sprkkr
ase2sprkkr.ase
ase2sprkkr.ase.build
ase2sprkkr.ase.io
ase2sprkkr.ase.pbc
ase2sprkkr.ase.register
ase2sprkkr.ase.symbols
ase2sprkkr.ase.test
ase2sprkkr.ase.test.init_tests
ase2sprkkr.ase.test.test_build
ase2sprkkr.ase.visualise
ase2sprkkr.asr
ase2sprkkr.asr.asr
ase2sprkkr.asr.bader
ase2sprkkr.asr.bandstructure
ase2sprkkr.asr.berry
ase2sprkkr.asr.borncharges
ase2sprkkr.asr.bse
ase2sprkkr.asr.calculators
ase2sprkkr.asr.chc
ase2sprkkr.asr.convex_hull
ase2sprkkr.asr.core
ase2sprkkr.asr.core.cli
ase2sprkkr.asr.core.command
ase2sprkkr.asr.core.fix_old_files
ase2sprkkr.asr.core.material
ase2sprkkr.asr.core.results
ase2sprkkr.asr.core.types
ase2sprkkr.asr.core.utils
ase2sprkkr.asr.database
ase2sprkkr.asr.database.browser
ase2sprkkr.asr.database.check
ase2sprkkr.asr.database.clonetree
ase2sprkkr.asr.database.duplicates
ase2sprkkr.asr.database.material_fingerprint
ase2sprkkr.asr.database.merge
ase2sprkkr.asr.database.rmsd
ase2sprkkr.asr.database.templates
ase2sprkkr.asr.database.totree
ase2sprkkr.asr.defectformation
ase2sprkkr.asr.deformationpotentials
ase2sprkkr.asr.dimensionality
ase2sprkkr.asr.dos
ase2sprkkr.asr.emasses
ase2sprkkr.asr.exchange
ase2sprkkr.asr.fere
ase2sprkkr.asr.fermisurface
ase2sprkkr.asr.formalpolarization
ase2sprkkr.asr.gs
ase2sprkkr.asr.gw
ase2sprkkr.asr.hse
ase2sprkkr.asr.infraredpolarizability
ase2sprkkr.asr.magnetic_anisotropy
ase2sprkkr.asr.magstate
ase2sprkkr.asr.pdos
ase2sprkkr.asr.phonons
ase2sprkkr.asr.phonopy
ase2sprkkr.asr.piezoelectrictensor
ase2sprkkr.asr.plasmafrequency
ase2sprkkr.asr.polarizability
ase2sprkkr.asr.projected_bandstructure
ase2sprkkr.asr.push
ase2sprkkr.asr.raman
ase2sprkkr.asr.relax
ase2sprkkr.asr.setinfo
ase2sprkkr.asr.setup
ase2sprkkr.asr.setup.decorate
ase2sprkkr.asr.setup.defects
ase2sprkkr.asr.setup.displacements
ase2sprkkr.asr.setup.magnetize
ase2sprkkr.asr.setup.materials
ase2sprkkr.asr.setup.params
ase2sprkkr.asr.setup.scanparams
ase2sprkkr.asr.setup.strains
ase2sprkkr.asr.setup.symmetrize
ase2sprkkr.asr.stiffness
ase2sprkkr.asr.structureinfo
ase2sprkkr.asr.test
ase2sprkkr.asr.test.acceptance
ase2sprkkr.asr.test.acceptance.test_borncharges
ase2sprkkr.asr.test.acceptance.test_piezoelectrictensor
ase2sprkkr.asr.test.acceptance.test_relax
ase2sprkkr.asr.test.conftest
ase2sprkkr.asr.test.fixtures
ase2sprkkr.asr.test.materials
ase2sprkkr.asr.test.mocks
ase2sprkkr.asr.test.mocks.gpaw
ase2sprkkr.asr.test.mocks.gpaw.berryphase
ase2sprkkr.asr.test.mocks.gpaw.calculator
ase2sprkkr.asr.test.mocks.gpaw.hybrids
ase2sprkkr.asr.test.mocks.gpaw.hybrids.eigenvalues
ase2sprkkr.asr.test.mocks.gpaw.kpt_descriptor
ase2sprkkr.asr.test.mocks.gpaw.mpi
ase2sprkkr.asr.test.mocks.gpaw.occupations
ase2sprkkr.asr.test.mocks.gpaw.response
ase2sprkkr.asr.test.mocks.gpaw.response.bse
ase2sprkkr.asr.test.mocks.gpaw.response.df
ase2sprkkr.asr.test.mocks.gpaw.response.g0w0
ase2sprkkr.asr.test.mocks.gpaw.spinorbit
ase2sprkkr.asr.test.mocks.gpaw.symmetry
ase2sprkkr.asr.test.mocks.gpaw.utilities
ase2sprkkr.asr.test.mocks.gpaw.utilities.dos
ase2sprkkr.asr.test.mocks.gpaw.utilities.ibz2bz
ase2sprkkr.asr.test.mocks.gpaw.utilities.progressbar
ase2sprkkr.asr.test.mocks.gpaw.xc
ase2sprkkr.asr.test.mocks.gpaw.xc.exx
ase2sprkkr.asr.test.mocks.gpaw.xc.tools
ase2sprkkr.asr.test.test_bandstructure
ase2sprkkr.asr.test.test_berry
ase2sprkkr.asr.test.test_borncharges
ase2sprkkr.asr.test.test_bse
ase2sprkkr.asr.test.test_cli
ase2sprkkr.asr.test.test_convex_hull
ase2sprkkr.asr.test.test_core
ase2sprkkr.asr.test.test_core_material
ase2sprkkr.asr.test.test_core_results
ase2sprkkr.asr.test.test_database_duplicates
ase2sprkkr.asr.test.test_database_fromtree
ase2sprkkr.asr.test.test_database_rmsd
ase2sprkkr.asr.test.test_database_totree
ase2sprkkr.asr.test.test_dimensionality
ase2sprkkr.asr.test.test_emasses
ase2sprkkr.asr.test.test_fixtures
ase2sprkkr.asr.test.test_formalpolarization
ase2sprkkr.asr.test.test_gs
ase2sprkkr.asr.test.test_gw
ase2sprkkr.asr.test.test_hse
ase2sprkkr.asr.test.test_pdos
ase2sprkkr.asr.test.test_phonons
ase2sprkkr.asr.test.test_phonopy
ase2sprkkr.asr.test.test_piezoelectrictensor
ase2sprkkr.asr.test.test_plasmafrequency
ase2sprkkr.asr.test.test_polarizability
ase2sprkkr.asr.test.test_projected_bandstructure
ase2sprkkr.asr.test.test_raman
ase2sprkkr.asr.test.test_relax
ase2sprkkr.asr.test.test_setinfo
ase2sprkkr.asr.test.test_setup_decorate
ase2sprkkr.asr.test.test_setup_displacements
ase2sprkkr.asr.test.test_setup_magnetize
ase2sprkkr.asr.test.test_setup_materials
ase2sprkkr.asr.test.test_setup_scanparams
ase2sprkkr.asr.test.test_setup_strains
ase2sprkkr.asr.test.test_setup_symmetrize
ase2sprkkr.asr.test.test_stiffness
ase2sprkkr.asr.utils
ase2sprkkr.asr.utils.args
ase2sprkkr.asr.utils.calculator_utils
ase2sprkkr.asr.utils.gpw2eigs
ase2sprkkr.asr.utils.kpts
ase2sprkkr.asr.utils.magnetism
ase2sprkkr.asr.utils.refinegs
ase2sprkkr.asr.utils.something
ase2sprkkr.asr.utils.symmetry
ase2sprkkr.asr.utils.utils
ase2sprkkr.asr.workflow
ase2sprkkr.bindings
ase2sprkkr.bindings.empty_spheres
ase2sprkkr.bindings.es_finder
ase2sprkkr.bindings.nomad
ase2sprkkr.bindings.nomad.nomad
ase2sprkkr.bindings.nomad.nomad_api
ase2sprkkr.bindings.spglib
ase2sprkkr.bindings.tests
ase2sprkkr.bindings.tests.init_tests
ase2sprkkr.bindings.tests.test_es_finder
ase2sprkkr.bindings.tests.test_spglib
ase2sprkkr.bindings.xband
ase2sprkkr.bindings.xband.spheres
ase2sprkkr.bindings.xband.symmetry
ase2sprkkr.bindings.xband.tests
ase2sprkkr.bindings.xband.tests.init_tests
ase2sprkkr.bindings.xband.tests.test_spheres
ase2sprkkr.common
ase2sprkkr.common.alternative_types
ase2sprkkr.common.backward_compatibility
ase2sprkkr.common.configuration
ase2sprkkr.common.configuration_containers
ase2sprkkr.common.configuration_definitions
ase2sprkkr.common.container_definitions
ase2sprkkr.common.debug
ase2sprkkr.common.decorators
ase2sprkkr.common.directory
ase2sprkkr.common.doc
ase2sprkkr.common.formats
ase2sprkkr.common.generated_configuration_definitions
ase2sprkkr.common.grammar
ase2sprkkr.common.grammar_types
ase2sprkkr.common.grammar_types.arrays
ase2sprkkr.common.grammar_types.basic
ase2sprkkr.common.grammar_types.data
ase2sprkkr.common.grammar_types.grammar_type
ase2sprkkr.common.grammar_types.mixed
ase2sprkkr.common.grammar_types.warnings
ase2sprkkr.common.init_tests
ase2sprkkr.common.lazy_string
ase2sprkkr.common.misc
ase2sprkkr.common.no_output
ase2sprkkr.common.options
ase2sprkkr.common.parsing_results
ase2sprkkr.common.process_output_reader
ase2sprkkr.common.repeated_configuration_containers
ase2sprkkr.common.section_adaptors
ase2sprkkr.common.subprocess
ase2sprkkr.common.test
ase2sprkkr.common.test.init_tests
ase2sprkkr.common.test.test_common
ase2sprkkr.common.test.test_grammar_types
ase2sprkkr.common.tools
ase2sprkkr.common.unique_values
ase2sprkkr.common.value_definitions
ase2sprkkr.common.warnings
ase2sprkkr.common.yaml
ase2sprkkr.config
ase2sprkkr.examples
ase2sprkkr.examples.A1_Fe_scf_simple
ase2sprkkr.examples.A1_Fe_scf_simple.Fe
ase2sprkkr.examples.A2_Fe_scf_input_modifications
ase2sprkkr.examples.A2_Fe_scf_input_modifications.Fe
ase2sprkkr.examples.A3_Fe_dos
ase2sprkkr.examples.A3_Fe_dos.Fe
ase2sprkkr.examples.A4_CPA_Example
ase2sprkkr.examples.A4_CPA_Example.Ni_doped_STO
ase2sprkkr.examples.A5_Al_EOS
ase2sprkkr.examples.A5_Al_EOS.Al
ase2sprkkr.examples.A6_Cu_MSSPEC
ase2sprkkr.examples.A6_Cu_MSSPEC.Cu
ase2sprkkr.examples.A7_SrTiO3_MSSPEC
ase2sprkkr.examples.A7_SrTiO3_MSSPEC.STO
ase2sprkkr.examples.A8_ARPES_and_plotting
ase2sprkkr.examples.A8_ARPES_and_plotting.arpes
ase2sprkkr.input_parameters
ase2sprkkr.input_parameters.definitions
ase2sprkkr.input_parameters.definitions.arpes
ase2sprkkr.input_parameters.definitions.bsfek
ase2sprkkr.input_parameters.definitions.bsfkk
ase2sprkkr.input_parameters.definitions.dos
ase2sprkkr.input_parameters.definitions.gilbert
ase2sprkkr.input_parameters.definitions.jxc
ase2sprkkr.input_parameters.definitions.marpes
ase2sprkkr.input_parameters.definitions.phagen
ase2sprkkr.input_parameters.definitions.scf
ase2sprkkr.input_parameters.definitions.sections
ase2sprkkr.input_parameters.input_parameters
ase2sprkkr.input_parameters.input_parameters_definitions
ase2sprkkr.input_parameters.test
ase2sprkkr.input_parameters.test.init_tests
ase2sprkkr.input_parameters.test.test_definitions
ase2sprkkr.input_parameters.test.test_input_parameters
ase2sprkkr.output_files
ase2sprkkr.output_files.definitions
ase2sprkkr.output_files.definitions.bsf
ase2sprkkr.output_files.definitions.dos
ase2sprkkr.output_files.definitions.spc
ase2sprkkr.output_files.output_files
ase2sprkkr.output_files.output_files_definitions
ase2sprkkr.output_files.test
ase2sprkkr.output_files.test.init_tests
ase2sprkkr.output_files.test.test_files
ase2sprkkr.outputs
ase2sprkkr.outputs.output_definitions
ase2sprkkr.outputs.readers
ase2sprkkr.outputs.readers.arpes
ase2sprkkr.outputs.readers.bsf
ase2sprkkr.outputs.readers.default
ase2sprkkr.outputs.readers.dos
ase2sprkkr.outputs.readers.scf
ase2sprkkr.outputs.sprkkr_output_reader
ase2sprkkr.outputs.task_result
ase2sprkkr.outputs.test
ase2sprkkr.outputs.test.init_tests
ase2sprkkr.outputs.test.test_output
ase2sprkkr.physics
ase2sprkkr.physics.lattice_data
ase2sprkkr.physics.winger_seitz_radii
ase2sprkkr.potentials
ase2sprkkr.potentials.custom_potential_section
ase2sprkkr.potentials.definitions
ase2sprkkr.potentials.definitions.potential
ase2sprkkr.potentials.definitions.sections
ase2sprkkr.potentials.definitions.sections.charge
ase2sprkkr.potentials.definitions.sections.charge_moments
ase2sprkkr.potentials.definitions.sections.global_system_parameter
ase2sprkkr.potentials.definitions.sections.host_madelung_potential
ase2sprkkr.potentials.definitions.sections.lattice
ase2sprkkr.potentials.definitions.sections.mesh_information
ase2sprkkr.potentials.definitions.sections.moments
ase2sprkkr.potentials.definitions.sections.occupation
ase2sprkkr.potentials.definitions.sections.potential
ase2sprkkr.potentials.definitions.sections.reference_system
ase2sprkkr.potentials.definitions.sections.scf_info
ase2sprkkr.potentials.definitions.sections.sites
ase2sprkkr.potentials.definitions.sections.types
ase2sprkkr.potentials.potential_definitions
ase2sprkkr.potentials.potential_sections
ase2sprkkr.potentials.potentials
ase2sprkkr.potentials.test
ase2sprkkr.potentials.test.init_tests
ase2sprkkr.potentials.test.test_2D
ase2sprkkr.potentials.test.test_custom_section
ase2sprkkr.potentials.test.test_occupancy
ase2sprkkr.potentials.test.test_potential
ase2sprkkr.potentials.test.test_structure
ase2sprkkr.sprkkr
ase2sprkkr.sprkkr.atomic_types
ase2sprkkr.sprkkr.atoms_region
ase2sprkkr.sprkkr.build
ase2sprkkr.sprkkr.calculator
ase2sprkkr.sprkkr.configuration
ase2sprkkr.sprkkr.io_data
ase2sprkkr.sprkkr.moments
ase2sprkkr.sprkkr.occupations
ase2sprkkr.sprkkr.radial
ase2sprkkr.sprkkr.radial_meshes
ase2sprkkr.sprkkr.reference_systems
ase2sprkkr.sprkkr.sites
ase2sprkkr.sprkkr.spacegroup_info
ase2sprkkr.sprkkr.sprkkr_atoms
ase2sprkkr.sprkkr.sprkkr_grammar_types
ase2sprkkr.sprkkr.structure
ase2sprkkr.sprkkr.sysfile
ase2sprkkr.sprkkr.test
ase2sprkkr.sprkkr.test.init_tests
ase2sprkkr.sprkkr.test.test_arpes
ase2sprkkr.sprkkr.test.test_build
ase2sprkkr.sprkkr.test.test_calculator
ase2sprkkr.sprkkr.test.test_occupation
ase2sprkkr.sprkkr.test.test_sites
ase2sprkkr.sprkkr.test.test_spacegroup_info
ase2sprkkr.sprkkr.test.test_sprkkr_atoms
ase2sprkkr.sprkkr.test.test_sysfile
ase2sprkkr.tools
ase2sprkkr.tools.ase2sprkkr
ase2sprkkr.tools.commands
ase2sprkkr.tools.commands.config
ase2sprkkr.tools.commands.examples
ase2sprkkr.tools.commands.info
ase2sprkkr.tools.commands.nomad
ase2sprkkr.tools.commands.plot
ase2sprkkr.tools.commands.run
ase2sprkkr.tools.commands.show_structure
ase2sprkkr.tools.commands.test
ase2sprkkr.tools.shared
ase2sprkkr.tools.test
ase2sprkkr.tools.test.init_tests
ase2sprkkr.tools.test.test_tools
ase2sprkkr.version
ase2sprkkr.visualise
ase2sprkkr.visualise.plot
moments (ase2sprkkr.sprkkr.atomic_types.AtomicType property)
(ase2sprkkr.sprkkr.sites.Site property)
(ase2sprkkr.sprkkr.sites.SiteType property)
Moments (class in ase2sprkkr.sprkkr.moments)
MomentSection (class in ase2sprkkr.potentials.definitions.sections.moments)
MomentsSection (class in ase2sprkkr.potentials.definitions.sections.moments)
MomentsSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.moments)
MP_interpolate() (in module ase2sprkkr.asr.hse)
mpi (ase2sprkkr.sprkkr.calculator.SPRKKR property)
mpi_runner() (in module ase2sprkkr.config)
mu_adjustment() (in module ase2sprkkr.asr.chc)
Multiplot (class in ase2sprkkr.visualise.plot)
multiply_formula() (in module ase2sprkkr.asr.fere)
munchen (ase2sprkkr.sprkkr.radial.RadialPotential property)
myBFGS (class in ase2sprkkr.asr.relax)
MyResult (class in ase2sprkkr.asr.test.test_core_results)
MyResultVer0 (class in ase2sprkkr.asr.test.test_core_results)
MyWebPanel (class in ase2sprkkr.asr.test.test_core_results)
N
n_atoms() (ase2sprkkr.output_files.definitions.CommonOutputFile method)
(ase2sprkkr.output_files.output_files.CommonOutputFile method)
n_core (ase2sprkkr.sprkkr.atomic_types.AtomicType property)
n_electrons (ase2sprkkr.sprkkr.atomic_types.AtomicType property)
n_orbitals() (ase2sprkkr.output_files.definitions.CommonOutputFile method)
(ase2sprkkr.output_files.output_files.CommonOutputFile method)
n_orbitals_for() (ase2sprkkr.output_files.definitions.dos.DOSOutputFile method)
n_semicore (ase2sprkkr.sprkkr.atomic_types.AtomicType property)
n_spins() (ase2sprkkr.output_files.definitions.dos.DOSOutputFile method)
n_types() (ase2sprkkr.output_files.definitions.CommonOutputFile method)
(ase2sprkkr.output_files.output_files.CommonOutputFile method)
n_valence (ase2sprkkr.sprkkr.atomic_types.AtomicType property)
name (ase2sprkkr.asr.core.types.AtomsFile attribute)
(ase2sprkkr.asr.core.types.DictStr attribute)
(ase2sprkkr.common.configuration.Configuration property)
(ase2sprkkr.common.options.Option property)
(ase2sprkkr.potentials.custom_potential_section.CustomSectionToken attribute)
name_in_grammar (ase2sprkkr.common.configuration_containers.RootConfigurationContainer attribute)
(ase2sprkkr.common.configuration_definitions.RealItemDefinition attribute)
(ase2sprkkr.common.container_definitions.ConfigurationRootDefinition attribute)
(ase2sprkkr.common.grammar_types.arrays.Table attribute)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType attribute)
(ase2sprkkr.common.value_definitions.ValueDefinition attribute)
(ase2sprkkr.outputs.output_definitions.OutputNonameValueDefinition attribute)
(ase2sprkkr.outputs.output_definitions.OutputSectionDefinition attribute)
name_regex (ase2sprkkr.common.configuration_definitions.RealItemDefinition attribute)
name_value_delimiter (ase2sprkkr.input_parameters.input_parameters_definitions.InputValueDefinition attribute)
(ase2sprkkr.output_files.output_files_definitions.OutputFileValueDefinition attribute)
(ase2sprkkr.outputs.output_definitions.OutputValueEqualDefinition attribute)
(ase2sprkkr.potentials.custom_potential_section.CustomPotentialSectionDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotValueDefinition attribute)
names() (ase2sprkkr.common.container_definitions.ContainerDefinition method)
nan (ase2sprkkr.common.grammar_types.basic.Real attribute)
natoms (ase2sprkkr.asr.chc.Reference property)
new() (ase2sprkkr.common.directory.Directory method)
new_communicator() (in module ase2sprkkr.asr.test.mocks.gpaw.mpi)
new_task() (ase2sprkkr.outputs.task_result.TaskResult method)
njit() (in module ase2sprkkr.common.misc)
NO (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated attribute)
(ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated.Numbering attribute)
(ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated.Type attribute)
NoGapError
NomadApi (class in ase2sprkkr.bindings.nomad.nomad_api)
NomadArchive (class in ase2sprkkr.bindings.nomad.nomad)
NomadEntry (class in ase2sprkkr.bindings.nomad.nomad)
NONE() (ase2sprkkr.common.parsing_results.Key method)
nonsc_sphere() (in module ase2sprkkr.asr.emasses)
nonselfc() (in module ase2sprkkr.asr.utils.refinegs)
NoOutput (class in ase2sprkkr.common.no_output)
normalize() (ase2sprkkr.common.unique_values.UniqueValuesMapping method)
normalize_nonpbc_atoms() (in module ase2sprkkr.asr.database.rmsd)
normalize_rc_params() (in module ase2sprkkr.visualise.plot)
normalize_symbol() (ase2sprkkr.physics.lattice_data.Pearson static method)
normalize_type() (in module ase2sprkkr.common.alternative_types)
normalize_type_map (in module ase2sprkkr.common.alternative_types)
normalized() (ase2sprkkr.common.unique_values.UniqueValuesMapping method)
NOT_SET (ase2sprkkr.common.parsing_results.ArrayKey.ResultClass attribute)
NotAllowed (class in ase2sprkkr.common.configuration_definitions)
nspins (ase2sprkkr.asr.magstate.Result property)
Number (class in ase2sprkkr.common.grammar_types.basic)
number_of_columns() (ase2sprkkr.common.grammar_types.arrays.Table method)
NUMBERED (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated attribute)
numpy_dtype() (ase2sprkkr.common.grammar_types.arrays.Array method)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
numpy_index() (in module ase2sprkkr.common.misc)
numpy_type (ase2sprkkr.common.grammar_types.arrays.Complex attribute)
(ase2sprkkr.common.grammar_types.arrays.Table property)
(ase2sprkkr.common.grammar_types.basic.BaseBool attribute)
(ase2sprkkr.common.grammar_types.basic.BaseRealWithUnits attribute)
(ase2sprkkr.common.grammar_types.basic.Date attribute)
(ase2sprkkr.common.grammar_types.basic.FixedPointNumber attribute)
(ase2sprkkr.common.grammar_types.basic.Real attribute)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType attribute)
numpy_types (in module ase2sprkkr.common.alternative_types)
NumpyArray (class in ase2sprkkr.common.grammar_types.data)
NumpyViewDefinition (class in ase2sprkkr.common.generated_configuration_definitions)
nvalence (ase2sprkkr.asr.test.mocks.gpaw.calculator.Setups attribute)
(ase2sprkkr.asr.test.mocks.gpaw.calculator.WaveFunctions attribute)
O
obj_to_id() (in module ase2sprkkr.asr.core.results)
object_description_to_object() (in module ase2sprkkr.asr.core.results)
object_id (ase2sprkkr.asr.core.results.ObjectDescription property)
ObjectDescription (class in ase2sprkkr.asr.core.results)
ObjectNumber (class in ase2sprkkr.common.grammar_types.basic)
occupation (ase2sprkkr.sprkkr.sites.Site property)
(ase2sprkkr.sprkkr.sites.SiteType property)
Occupation (class in ase2sprkkr.sprkkr.occupations)
occupations (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator attribute)
Occupations (class in ase2sprkkr.asr.test.mocks.gpaw.calculator)
OccupationSection (class in ase2sprkkr.potentials.definitions.sections.occupation)
OccupationSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.occupation)
omega_kl (ase2sprkkr.asr.phonons.Result property)
(ase2sprkkr.asr.phonopy.Result property)
omega_w (ase2sprkkr.asr.infraredpolarizability.Result property)
only() (in module ase2sprkkr.asr.fere)
only_vacuum_atoms() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method)
Option (class in ase2sprkkr.common.options)
optional_line_end (in module ase2sprkkr.common.grammar)
optional_quote (in module ase2sprkkr.common.grammar)
orthogonalize() (in module ase2sprkkr.asr.chc)
output_definition (ase2sprkkr.common.configuration_definitions.BaseDefinition property)
output_file (ase2sprkkr.sprkkr.calculator.SPRKKR attribute)
output_file_header() (in module ase2sprkkr.output_files.output_files_definitions)
OutputFile (class in ase2sprkkr.output_files.definitions)
(class in ase2sprkkr.output_files.output_files)
OutputFileDefinition (class in ase2sprkkr.output_files.output_files_definitions)
OutputFileValueDefinition (class in ase2sprkkr.output_files.output_files_definitions)
OutputNonameValueDefinition (class in ase2sprkkr.outputs.output_definitions)
outputs() (ase2sprkkr.bindings.nomad.nomad.ExternalEntry method)
(ase2sprkkr.bindings.nomad.nomad.NomadEntry method)
OutputSectionDefinition (class in ase2sprkkr.outputs.output_definitions)
OutputValueDefinition (class in ase2sprkkr.outputs.output_definitions)
OutputValueEqualDefinition (class in ase2sprkkr.outputs.output_definitions)
P
Parameters (class in ase2sprkkr.asr.test.mocks.gpaw.calculator)
params (ase2sprkkr.asr.core.results.MetaData property)
parse() (ase2sprkkr.common.container_definitions.ContainerDefinition method)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
(ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
parse_arg() (in module ase2sprkkr.asr.utils.args)
parse_dict_string() (in module ase2sprkkr.asr.core.utils)
parse_file() (ase2sprkkr.common.container_definitions.ContainerDefinition method)
parse_files() (ase2sprkkr.outputs.sprkkr_output_reader.SprKkrOutputReader method)
parse_filter_string() (in module ase2sprkkr.asr.database.duplicates)
parse_from_stream() (ase2sprkkr.common.container_definitions.ContainerDefinition method)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
parse_inches() (in module ase2sprkkr.common.tools)
parse_mod_func() (in module ase2sprkkr.asr.core.utils)
parse_named_option() (in module ase2sprkkr.common.tools)
parse_reactions() (in module ase2sprkkr.asr.fere)
parse_refs() (in module ase2sprkkr.asr.fere)
parse_return() (ase2sprkkr.common.container_definitions.ConfigurationRootDefinition method)
(ase2sprkkr.common.container_definitions.ContainerDefinition method)
parse_tuple_function() (in module ase2sprkkr.common.tools)
ParseError
parseImpl() (ase2sprkkr.common.grammar.SkipToRegex method)
(ase2sprkkr.potentials.custom_potential_section.CustomSectionToken method)
parser() (in module ase2sprkkr.tools.commands.config)
(in module ase2sprkkr.tools.commands.examples)
(in module ase2sprkkr.tools.commands.info)
(in module ase2sprkkr.tools.commands.nomad)
(in module ase2sprkkr.tools.commands.plot)
(in module ase2sprkkr.tools.commands.run)
(in module ase2sprkkr.tools.commands.show_structure)
(in module ase2sprkkr.tools.commands.test)
patch_package() (in module ase2sprkkr.bindings.xband.tests.init_tests)
(in module ase2sprkkr.common.init_tests)
path (ase2sprkkr.asr.phonons.Result property)
(ase2sprkkr.asr.phonopy.Result property)
path_to() (ase2sprkkr.outputs.task_result.TaskResult method)
pattern (ase2sprkkr.potentials.custom_potential_section.CustomSectionToken attribute)
pbc (ase2sprkkr.sprkkr.atoms_region.AtomsRegion property)
pdos() (in module ase2sprkkr.asr.pdos)
pdos_nosoc (ase2sprkkr.asr.pdos.Result property)
pdos_soc (ase2sprkkr.asr.pdos.Result property)
pearson (ase2sprkkr.physics.lattice_data.Pearson attribute)
Pearson (class in ase2sprkkr.physics.lattice_data)
pearsons (ase2sprkkr.physics.lattice_data.Pearson attribute)
phagen() (ase2sprkkr.sprkkr.calculator.SPRKKR method)
phi (ase2sprkkr.asr.magnetic_anisotropy.Result property)
phi_anv (ase2sprkkr.asr.phonopy.Result property)
plasmafreq_vv (ase2sprkkr.asr.plasmafrequency.Result property)
(ase2sprkkr.asr.polarizability.Result property)
plasmafrequency_x (ase2sprkkr.asr.plasmafrequency.Result property)
plasmafrequency_y (ase2sprkkr.asr.plasmafrequency.Result property)
plot() (ase2sprkkr.output_files.definitions.bsf.BSFOutputFile method)
(ase2sprkkr.output_files.definitions.dos.DOS method)
(ase2sprkkr.output_files.definitions.dos.DOSOutputFile method)
(ase2sprkkr.output_files.definitions.spc.ARPESOutputFile method)
(ase2sprkkr.outputs.readers.scf.ScfResult method)
(ase2sprkkr.visualise.plot.Multiplot method)
(in module ase2sprkkr.asr.convex_hull)
(in module ase2sprkkr.asr.dos)
plot_bandstructure() (in module ase2sprkkr.asr.phonons)
(in module ase2sprkkr.asr.phonopy)
plot_dimensionality_histogram() (in module ase2sprkkr.asr.dimensionality)
plot_fermi() (in module ase2sprkkr.asr.fermisurface)
plot_formation_and_transitions() (in module ase2sprkkr.asr.defectformation)
plot_pdos() (in module ase2sprkkr.asr.pdos)
plot_pdos_nosoc() (in module ase2sprkkr.asr.pdos)
plot_pdos_soc() (in module ase2sprkkr.asr.pdos)
plot_phases() (in module ase2sprkkr.asr.berry)
plot_phonons() (in module ase2sprkkr.asr.phonons)
(in module ase2sprkkr.asr.phonopy)
plot_with_colors() (in module ase2sprkkr.asr.bandstructure)
plotting_function() (in module ase2sprkkr.visualise.plot)
pointgroup (ase2sprkkr.asr.structureinfo.Result property)
polarizability() (in module ase2sprkkr.asr.polarizability)
positions (ase2sprkkr.sprkkr.atoms_region.AtomsRegion property)
postfix (ase2sprkkr.common.grammar_types.grammar_type.GrammarType attribute)
potential (ase2sprkkr.input_parameters.input_parameters.InputParameters property)
(ase2sprkkr.outputs.task_result.TaskResult property)
(ase2sprkkr.sprkkr.atomic_types.AtomicType property)
(ase2sprkkr.sprkkr.calculator.SPRKKR property)
(ase2sprkkr.sprkkr.sites.Site property)
(ase2sprkkr.sprkkr.sites.SiteType property)
(ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms property)
Potential (class in ase2sprkkr.potentials.potentials)
potential_definition (ase2sprkkr.potentials.potentials.Potential attribute)
(in module ase2sprkkr.potentials.definitions.potential)
potential_file (ase2sprkkr.sprkkr.calculator.SPRKKR attribute)
potential_filename (ase2sprkkr.outputs.readers.scf.ScfResult property)
(ase2sprkkr.outputs.task_result.TaskResult property)
potential_object (ase2sprkkr.sprkkr.calculator.SPRKKR property)
PotentialDefinition (class in ase2sprkkr.potentials.potential_definitions)
PotentialSection (class in ase2sprkkr.potentials.definitions.sections.potential)
(class in ase2sprkkr.potentials.potential_sections)
PotentialSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.potential)
PotentialSectionTrait (class in ase2sprkkr.potentials.potential_sections)
PotentialsSection (class in ase2sprkkr.potentials.definitions.sections.potential)
PotSectionDefinition (class in ase2sprkkr.potentials.potential_definitions)
PotValueDefinition (class in ase2sprkkr.potentials.potential_definitions)
prefix (ase2sprkkr.common.grammar_types.grammar_type.GrammarType attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputValueDefinition attribute)
(ase2sprkkr.output_files.output_files_definitions.OutputFileValueDefinition attribute)
(ase2sprkkr.outputs.output_definitions.OutputValueDefinition attribute)
(ase2sprkkr.potentials.custom_potential_section.CustomPotentialSectionDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotValueDefinition attribute)
Prefixed (class in ase2sprkkr.common.grammar_types.data)
preliminary_refine() (in module ase2sprkkr.asr.emasses)
prepare_grammar() (ase2sprkkr.common.configuration_definitions.Switch method)
prepare_result() (in module ase2sprkkr.asr.core.results)
pretty_symbols() (in module ase2sprkkr.ase.symbols)
prev_version (ase2sprkkr.asr.core.results.ASRResult attribute)
(ase2sprkkr.asr.test.test_core_results.MyResult attribute)
primary_atomic_number (ase2sprkkr.sprkkr.occupations.Occupation property)
(ase2sprkkr.sprkkr.sites.Site property)
(ase2sprkkr.sprkkr.sites.SiteType property)
primary_atomic_type (ase2sprkkr.sprkkr.occupations.Occupation property)
primary_symbol (ase2sprkkr.sprkkr.occupations.Occupation property)
(ase2sprkkr.sprkkr.sites.Site property)
(ase2sprkkr.sprkkr.sites.SiteType property)
print() (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
(in module ase2sprkkr.asr.bader)
print_output (ase2sprkkr.sprkkr.calculator.SPRKKR property)
process_input_parameters_definition() (in module ase2sprkkr.common.doc)
ProcessOutputReader (class in ase2sprkkr.common.process_output_reader)
ProgressBar (class in ase2sprkkr.asr.test.mocks.gpaw.utilities.progressbar)
projected_bs_pbe() (in module ase2sprkkr.asr.projected_bandstructure)
projuv() (in module ase2sprkkr.asr.chc)
promote_ase_atoms() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms static method)
property_label (ase2sprkkr.potentials.definitions.sections.charge.ChargesSection attribute)
(ase2sprkkr.potentials.definitions.sections.potential.PotentialsSection attribute)
(ase2sprkkr.potentials.potential_sections.AtomicTypePotentialSection property)
property_name (ase2sprkkr.potentials.definitions.sections.charge.ChargesSection attribute)
(ase2sprkkr.potentials.definitions.sections.moments.MomentsSection attribute)
(ase2sprkkr.potentials.definitions.sections.potential.PotentialsSection attribute)
publish_upload() (ase2sprkkr.bindings.nomad.nomad_api.NomadApi method)
pytest_configure() (in module ase2sprkkr.asr.test.conftest)
pytest_sessionstart() (in module ase2sprkkr.asr.test.conftest)
Q
q_qc (ase2sprkkr.asr.phonons.Result property)
(ase2sprkkr.asr.phonopy.Result property)
QString (class in ase2sprkkr.common.grammar_types.basic)
qstring (in module ase2sprkkr.common.grammar_types.basic)
R
r1 (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh property)
RadialCharge (class in ase2sprkkr.sprkkr.radial)
RadialPotential (class in ase2sprkkr.sprkkr.radial)
RadialValue (class in ase2sprkkr.sprkkr.radial)
raise_counter() (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfoBlock method)
raman() (in module ase2sprkkr.asr.raman)
rattle_atoms() (in module ase2sprkkr.asr.test.test_database_rmsd)
raw_dos() (ase2sprkkr.asr.test.mocks.gpaw.calculator.DOSCalculator method)
raw_orbital_LDOS() (in module ase2sprkkr.asr.test.mocks.gpaw.utilities.dos)
raw_pdos() (ase2sprkkr.asr.test.mocks.gpaw.calculator.DOSCalculator method)
raw_value (ase2sprkkr.sprkkr.radial.RadialValue property)
RawData (class in ase2sprkkr.common.grammar_types.data)
reactant_content (ase2sprkkr.asr.chc.Intermediate property)
read() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
read_commons() (ase2sprkkr.outputs.sprkkr_output_reader.SprKkrOutputReader method)
read_data() (ase2sprkkr.potentials.potential_sections.AtomicTypePotentialSection method)
read_error() (ase2sprkkr.common.process_output_reader.ProcessOutputReader method)
read_from_dict() (ase2sprkkr.common.container_definitions.ContainerDefinition method)
read_from_file() (ase2sprkkr.common.configuration_containers.RootConfigurationContainer method)
(ase2sprkkr.common.container_definitions.ContainerDefinition method)
(ase2sprkkr.common.process_output_reader.ProcessOutputReader method)
(ase2sprkkr.outputs.task_result.KkrProcess method)
(ase2sprkkr.potentials.potentials.Potential method)
read_from_string() (ase2sprkkr.common.container_definitions.ContainerDefinition method)
read_hacked_data() (in module ase2sprkkr.asr.core.results)
read_json() (in module ase2sprkkr.asr.core.utils)
read_new_data() (in module ase2sprkkr.asr.core.results)
read_old_data() (in module ase2sprkkr.asr.core.results)
read_output() (ase2sprkkr.common.process_output_reader.ProcessOutputReader method)
(ase2sprkkr.outputs.readers.default.DefaultOutputReader method)
(ase2sprkkr.outputs.readers.scf.ScfOutputReader method)
read_output_from_file() (ase2sprkkr.input_parameters.input_parameters.InputParameters method)
read_sprkkr() (in module ase2sprkkr.ase.io)
read_structure() (in module ase2sprkkr.asr.chc)
reader_class (ase2sprkkr.outputs.readers.arpes.ArpesProcess attribute)
(ase2sprkkr.outputs.readers.bsf.BsfProcess attribute)
(ase2sprkkr.outputs.readers.default.DefaultProcess attribute)
(ase2sprkkr.outputs.readers.dos.DosProcess attribute)
(ase2sprkkr.outputs.readers.scf.ScfProcess attribute)
ReadIoData (class in ase2sprkkr.sprkkr.io_data)
readline() (ase2sprkkr.common.process_output_reader.AsyncioFileReader method)
(in module ase2sprkkr.common.process_output_reader)
readline_until() (in module ase2sprkkr.common.process_output_reader)
readuntil() (ase2sprkkr.common.process_output_reader.AsyncioFileReader method)
Real (class in ase2sprkkr.common.grammar_types.basic)
real (in module ase2sprkkr.common.grammar_types.basic)
real_name (ase2sprkkr.common.configuration_definitions.BaseDefinition property)
(ase2sprkkr.common.configuration_definitions.Stub property)
RealItemDefinition (class in ase2sprkkr.common.configuration_definitions)
RealOrStars (class in ase2sprkkr.outputs.readers.scf)
RealWithUnits (class in ase2sprkkr.common.grammar_types.basic)
recipe() (in module ase2sprkkr.asr.test.test_core)
recognized_set_types (in module ase2sprkkr.common.grammar_types)
(in module ase2sprkkr.common.grammar_types.grammar_type)
recompute() (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfo method)
(ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfoBlock method)
recursive_update() (in module ase2sprkkr.asr.core.utils)
Reference (class in ase2sprkkr.asr.chc)
reference_system (ase2sprkkr.sprkkr.sites.Site property)
reference_systems (ase2sprkkr.sprkkr.io_data.WriteIoData property)
references (ase2sprkkr.asr.convex_hull.Result property)
ReferenceSystem (class in ase2sprkkr.sprkkr.reference_systems)
ReferenceSystemSection (class in ase2sprkkr.potentials.definitions.sections.reference_system)
ReferenceSystemSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.reference_system)
refinegs() (in module ase2sprkkr.asr.utils.refinegs)
refs2ims() (in module ase2sprkkr.asr.chc)
regions (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms property)
register() (ase2sprkkr.sprkkr.sites.SiteType method)
(in module ase2sprkkr.ase.register)
relax() (in module ase2sprkkr.asr.relax)
remesh() (ase2sprkkr.sprkkr.atomic_types.AtomicType method)
(ase2sprkkr.sprkkr.occupations.Occupation method)
(ase2sprkkr.sprkkr.sites.Site method)
(ase2sprkkr.sprkkr.sites.SiteType method)
remove() (ase2sprkkr.common.configuration_containers.CustomSection method)
(ase2sprkkr.common.container_definitions.ContainerDefinition method)
(ase2sprkkr.common.options.CustomOption method)
(ase2sprkkr.common.value_definitions.ValueDefinition method)
remove_from_container() (ase2sprkkr.common.configuration_definitions.Switch method)
remove_grammar_hook() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
remove_member() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
remove_region() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
REPEATED (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated attribute)
repeated_class (ase2sprkkr.common.container_definitions.ContainerDefinition attribute)
(ase2sprkkr.potentials.definitions.sections.charge.ChargeSectionDefinition attribute)
(ase2sprkkr.potentials.definitions.sections.moments.MomentsSectionDefinition attribute)
(ase2sprkkr.potentials.definitions.sections.potential.PotentialSectionDefinition attribute)
REPEATED_SECTION (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated attribute)
RepeatedConfigurationContainer (class in ase2sprkkr.common.repeated_configuration_containers)
RepeatedConfigurationSection (class in ase2sprkkr.sprkkr.configuration)
RepeatedKey (class in ase2sprkkr.common.parsing_results)
RepeatedKey.ResultClass (class in ase2sprkkr.common.parsing_results)
RepeatedPotentialSection (class in ase2sprkkr.potentials.potential_sections)
replace_type() (ase2sprkkr.sprkkr.occupations.Occupation method)
replace_whitechars() (in module ase2sprkkr.common.grammar)
replacements (ase2sprkkr.sprkkr.calculator.FilenameTemplator attribute)
requests (ase2sprkkr.bindings.nomad.nomad_api.NomadApi attribute)
requires (ase2sprkkr.asr.core.results.MetaData property)
requires() (in module ase2sprkkr.asr.phonons)
(in module ase2sprkkr.asr.phonopy)
reset() (ase2sprkkr.potentials.custom_potential_section.CustomPotentialSection method)
(ase2sprkkr.potentials.potential_sections.PotentialSectionTrait method)
(ase2sprkkr.potentials.potentials.Potential method)
(ase2sprkkr.sprkkr.sites.Site method)
(ase2sprkkr.sprkkr.sites.SiteType method)
reset_sprkkr_potential() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
resolve_auto_dependencies() (ase2sprkkr.bindings.nomad.nomad.NomadArchive method)
resolve_executable_suffix() (ase2sprkkr.input_parameters.input_parameters.InputParameters method)
resources (ase2sprkkr.asr.core.results.MetaData property)
RestOfTheFile (class in ase2sprkkr.common.grammar_types.data)
restrict_spin_projection_2d() (in module ase2sprkkr.asr.utils.symmetry)
result (ase2sprkkr.common.options.Option property)
Result (class in ase2sprkkr.asr.bandstructure)
(class in ase2sprkkr.asr.berry)
(class in ase2sprkkr.asr.borncharges)
(class in ase2sprkkr.asr.bse)
(class in ase2sprkkr.asr.chc)
(class in ase2sprkkr.asr.convex_hull)
(class in ase2sprkkr.asr.deformationpotentials)
(class in ase2sprkkr.asr.emasses)
(class in ase2sprkkr.asr.fermisurface)
(class in ase2sprkkr.asr.gs)
(class in ase2sprkkr.asr.gw)
(class in ase2sprkkr.asr.hse)
(class in ase2sprkkr.asr.infraredpolarizability)
(class in ase2sprkkr.asr.magnetic_anisotropy)
(class in ase2sprkkr.asr.magstate)
(class in ase2sprkkr.asr.pdos)
(class in ase2sprkkr.asr.phonons)
(class in ase2sprkkr.asr.phonopy)
(class in ase2sprkkr.asr.piezoelectrictensor)
(class in ase2sprkkr.asr.plasmafrequency)
(class in ase2sprkkr.asr.polarizability)
(class in ase2sprkkr.asr.projected_bandstructure)
(class in ase2sprkkr.asr.raman)
(class in ase2sprkkr.asr.relax)
(class in ase2sprkkr.asr.stiffness)
(class in ase2sprkkr.asr.structureinfo)
(class in ase2sprkkr.common.parsing_results)
result() (ase2sprkkr.common.parsing_results.ArrayKey.ResultClass method)
(ase2sprkkr.common.parsing_results.Result method)
(ase2sprkkr.common.process_output_reader.ProcessOutputReader method)
result_class (ase2sprkkr.common.configuration_definitions.RealItemDefinition attribute)
(ase2sprkkr.common.container_definitions.SectionDefinition attribute)
(ase2sprkkr.common.generated_configuration_definitions.BaseGeneratedValueDefinition attribute)
(ase2sprkkr.common.value_definitions.ValueDefinition attribute)
(ase2sprkkr.config.ConfigFileDefinition attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputSectionDefinition attribute)
(ase2sprkkr.output_files.definitions.bsf.BSFDefinition attribute)
(ase2sprkkr.output_files.definitions.dos.DOSDefinition attribute)
(ase2sprkkr.output_files.definitions.spc.ARPESDefinition attribute)
(ase2sprkkr.output_files.output_files_definitions.OutputFileDefinition attribute)
(ase2sprkkr.outputs.readers.arpes.ArpesProcess attribute)
(ase2sprkkr.outputs.readers.bsf.BsfProcess attribute)
(ase2sprkkr.outputs.readers.default.DefaultProcess attribute)
(ase2sprkkr.outputs.readers.dos.DosProcess attribute)
(ase2sprkkr.outputs.readers.scf.ScfProcess attribute)
(ase2sprkkr.potentials.definitions.sections.charge.ChargeSectionDefinition attribute)
(ase2sprkkr.potentials.definitions.sections.charge_moments.ChargeMomentsSectionDefinition attribute)
(ase2sprkkr.potentials.definitions.sections.global_system_parameter.GlobalSystemParameterDefinition attribute)
(ase2sprkkr.potentials.definitions.sections.host_madelung_potential.HostMadelungPotentialSectionDefinition attribute)
(ase2sprkkr.potentials.definitions.sections.lattice.LatticeSectionDefinition attribute)
(ase2sprkkr.potentials.definitions.sections.mesh_information.MeshInformationSectionDefinition attribute)
(ase2sprkkr.potentials.definitions.sections.moments.MomentsSectionDefinition attribute)
(ase2sprkkr.potentials.definitions.sections.occupation.OccupationSectionDefinition attribute)
(ase2sprkkr.potentials.definitions.sections.potential.PotentialSectionDefinition attribute)
(ase2sprkkr.potentials.definitions.sections.reference_system.ReferenceSystemSectionDefinition attribute)
(ase2sprkkr.potentials.definitions.sections.scf_info.ScfInfoSectionDefinition attribute)
(ase2sprkkr.potentials.definitions.sections.sites.SitesSectionDefinition attribute)
(ase2sprkkr.potentials.definitions.sections.types.TypesSectionDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.ASEArraySectionDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotentialDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotSectionDefinition attribute)
(ase2sprkkr.sprkkr.configuration.ConfigurationSectionDefinition attribute)
(ase2sprkkr.sprkkr.configuration.ConfigurationValueDefinition attribute)
result_from_file() (ase2sprkkr.common.process_output_reader.ProcessOutputReader method)
result_reader() (ase2sprkkr.input_parameters.input_parameters.InputParameters method)
ResultEncoder (class in ase2sprkkr.asr.core.results)
results2ref() (in module ase2sprkkr.asr.chc)
resultstest() (in module ase2sprkkr.asr.test.test_emasses)
retrieve_token() (in module ase2sprkkr.tools.commands.nomad)
rmt (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh property)
RootConfigurationContainer (class in ase2sprkkr.common.configuration_containers)
roots() (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline method)
row2ref() (in module ase2sprkkr.asr.chc)
RowWrapper (class in ase2sprkkr.asr.database.browser)
run() (ase2sprkkr.common.process_output_reader.ProcessOutputReader method)
(ase2sprkkr.outputs.task_result.KkrProcess method)
(ase2sprkkr.sprkkr.calculator.SPRKKR method)
(in module ase2sprkkr.tools.ase2sprkkr)
(in module ase2sprkkr.tools.commands.config)
(in module ase2sprkkr.tools.commands.examples)
(in module ase2sprkkr.tools.commands.info)
(in module ase2sprkkr.tools.commands.nomad)
(in module ase2sprkkr.tools.commands.plot)
(in module ase2sprkkr.tools.commands.run)
(in module ase2sprkkr.tools.commands.show_structure)
(in module ase2sprkkr.tools.commands.test)
run_command() (in module ase2sprkkr.asr.core.cli)
run_process() (ase2sprkkr.input_parameters.input_parameters.InputParameters method)
run_sprkkr() (ase2sprkkr.ase.test.init_tests.TestCase static method)
(ase2sprkkr.bindings.tests.init_tests.TestCase static method)
(ase2sprkkr.bindings.xband.tests.init_tests.TestCase static method)
(ase2sprkkr.common.init_tests.TestCase static method)
(ase2sprkkr.common.test.init_tests.TestCase static method)
(ase2sprkkr.input_parameters.test.init_tests.TestCase static method)
(ase2sprkkr.output_files.test.init_tests.TestCase static method)
(ase2sprkkr.outputs.test.init_tests.TestCase static method)
(ase2sprkkr.potentials.test.init_tests.TestCase static method)
(ase2sprkkr.sprkkr.test.init_tests.TestCase static method)
(ase2sprkkr.tools.test.init_tests.TestCase static method)
(in module ase2sprkkr.bindings.xband.tests.init_tests)
(in module ase2sprkkr.common.init_tests)
run_subprocess() (ase2sprkkr.common.process_output_reader.ProcessOutputReader method)
run_xband() (ase2sprkkr.sprkkr.calculator.SPRKKR method)
runAsync() (ase2sprkkr.ase.test.init_tests.TestCase static method)
(ase2sprkkr.bindings.tests.init_tests.TestCase static method)
(ase2sprkkr.bindings.xband.tests.init_tests.TestCase static method)
(ase2sprkkr.common.init_tests.TestCase static method)
(ase2sprkkr.common.test.init_tests.TestCase static method)
(ase2sprkkr.input_parameters.test.init_tests.TestCase static method)
(ase2sprkkr.output_files.test.init_tests.TestCase static method)
(ase2sprkkr.outputs.test.init_tests.TestCase static method)
(ase2sprkkr.potentials.test.init_tests.TestCase static method)
(ase2sprkkr.sprkkr.test.init_tests.TestCase static method)
(ase2sprkkr.tools.test.init_tests.TestCase static method)
rws (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh property)
S
safe_get() (in module ase2sprkkr.asr.fere)
save_hook (ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition attribute)
save_input() (ase2sprkkr.sprkkr.calculator.SPRKKR method)
save_to_file() (ase2sprkkr.common.configuration.Configuration method)
(ase2sprkkr.input_parameters.input_parameters.InputParameters method)
(ase2sprkkr.sprkkr.configuration.ConfigurationFile method)
SCF (in module ase2sprkkr.input_parameters.definitions.sections)
scf() (ase2sprkkr.sprkkr.calculator.SPRKKR method)
ScfInfoSection (class in ase2sprkkr.potentials.definitions.sections.scf_info)
ScfInfoSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.scf_info)
ScfOutputReader (class in ase2sprkkr.outputs.readers.scf)
ScfProcess (class in ase2sprkkr.outputs.readers.scf)
ScfResult (class in ase2sprkkr.outputs.readers.scf)
Section (class in ase2sprkkr.common.configuration_containers)
(class in ase2sprkkr.config)
section (in module ase2sprkkr.potentials.definitions.sections.charge)
(in module ase2sprkkr.potentials.definitions.sections.charge_moments)
(in module ase2sprkkr.potentials.definitions.sections.global_system_parameter)
(in module ase2sprkkr.potentials.definitions.sections.host_madelung_potential)
(in module ase2sprkkr.potentials.definitions.sections.lattice)
(in module ase2sprkkr.potentials.definitions.sections.mesh_information)
(in module ase2sprkkr.potentials.definitions.sections.moments)
(in module ase2sprkkr.potentials.definitions.sections.occupation)
(in module ase2sprkkr.potentials.definitions.sections.potential)
(in module ase2sprkkr.potentials.definitions.sections.reference_system)
(in module ase2sprkkr.potentials.definitions.sections.scf_info)
(in module ase2sprkkr.potentials.definitions.sections.sites)
(in module ase2sprkkr.potentials.definitions.sections.types)
SectionAdaptor (class in ase2sprkkr.common.section_adaptors)
SectionDefinition (class in ase2sprkkr.common.container_definitions)
sections (ase2sprkkr.common.container_definitions.ConfigurationRootDefinition property)
SectionString (class in ase2sprkkr.potentials.custom_potential_section)
select() (in module ase2sprkkr.asr.fere)
select_references() (in module ase2sprkkr.asr.convex_hull)
semiinfinite_system() (in module ase2sprkkr.sprkkr.build)
Separator (class in ase2sprkkr.common.grammar_types.basic)
(class in ase2sprkkr.output_files.output_files_definitions)
(class in ase2sprkkr.potentials.potential_definitions)
separator (in module ase2sprkkr.common.grammar_types.basic)
separator_grammar() (in module ase2sprkkr.common.grammar)
separator_pattern() (in module ase2sprkkr.common.grammar)
separator_shifts() (ase2sprkkr.common.process_output_reader.AsyncioFileReader static method)
separator_type (ase2sprkkr.output_files.output_files_definitions.BlankSeparator attribute)
(ase2sprkkr.output_files.output_files_definitions.Separator attribute)
(ase2sprkkr.potentials.potential_definitions.Separator attribute)
SeparatorDefinition (class in ase2sprkkr.common.configuration_definitions)
Sequence (class in ase2sprkkr.common.grammar_types.arrays)
set() (ase2sprkkr.asr.core.results.MetaData method)
(ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
(ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.options.Option method)
(ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method)
(ase2sprkkr.sprkkr.calculator.SPRKKR method)
(ase2sprkkr.sprkkr.occupations.Occupation method)
set_asr_test_environ_variable() (in module ase2sprkkr.asr.test.fixtures)
set_atoms() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method)
set_dangerous() (ase2sprkkr.common.options.Option method)
set_default() (in module ase2sprkkr.asr.emasses)
set_from_atoms() (ase2sprkkr.input_parameters.definitions.sections.TauSection method)
(ase2sprkkr.potentials.potentials.Potential method)
(ase2sprkkr.sprkkr.configuration.ConfigurationSectionTrait method)
(ase2sprkkr.sprkkr.sprkkr_grammar_types.AtomicType method)
(ase2sprkkr.sprkkr.sprkkr_grammar_types.Site method)
set_fullpot() (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh method)
set_initial_magnetic_moments() (in module ase2sprkkr.asr.relax)
set_of_ids (ase2sprkkr.sprkkr.atoms_region.AtomsRegion property)
set_of_integers (in module ase2sprkkr.common.grammar_types.arrays)
set_of_reals (in module ase2sprkkr.common.grammar_types.arrays)
set_option() (ase2sprkkr.input_parameters.input_parameters.InputParameters method)
set_permanent() (ase2sprkkr.config.Configuration method)
set_regions() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
set_sites() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
set_symmetries() (ase2sprkkr.asr.relax.SpgAtoms method)
set_up_common_plot() (in module ase2sprkkr.visualise.plot)
SetOf (class in ase2sprkkr.common.grammar_types.arrays)
setter (ase2sprkkr.common.generated_configuration_definitions.GeneratedValueDefinition property)
setter() (ase2sprkkr.common.decorators.cached_property method)
(ase2sprkkr.common.generated_configuration_definitions.Length method)
(ase2sprkkr.common.generated_configuration_definitions.NumpyViewDefinition method)
setup_defects() (in module ase2sprkkr.asr.setup.defects)
setup_strains() (in module ase2sprkkr.asr.setup.strains)
setup_supercell() (in module ase2sprkkr.asr.setup.defects)
Setups (class in ase2sprkkr.asr.test.mocks.gpaw.calculator)
shape (ase2sprkkr.output_files.definitions.dos.DOS property)
shared_ids_with() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method)
shoenflies_symbol (ase2sprkkr.physics.lattice_data.LatticeData property)
show() (ase2sprkkr.common.configuration.Configuration method)
single() (in module ase2sprkkr.asr.fere)
single_plot() (in module ase2sprkkr.visualise.plot)
singleprec_dict() (in module ase2sprkkr.asr.core.utils)
singleton (ase2sprkkr.common.configuration_definitions.Ignored attribute)
site (ase2sprkkr.sprkkr.occupations.Occupation property)
Site (class in ase2sprkkr.sprkkr.sites)
(class in ase2sprkkr.sprkkr.sprkkr_grammar_types)
site_type (ase2sprkkr.sprkkr.sites.Site property)
site_type_copier() (in module ase2sprkkr.sprkkr.spacegroup_info)
site_type_index() (ase2sprkkr.output_files.definitions.CommonOutputFile method)
(ase2sprkkr.output_files.output_files.CommonOutputFile method)
site_types (ase2sprkkr.sprkkr.io_data.WriteIoData property)
sites (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms property)
SITES (in module ase2sprkkr.input_parameters.definitions.sections)
sites() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method)
sites_array_name (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms attribute)
SitesSection (class in ase2sprkkr.potentials.definitions.sections.sites)
SitesSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.sites)
SiteType (class in ase2sprkkr.sprkkr.sites)
SkipToRegex (class in ase2sprkkr.common.grammar)
skn1 (ase2sprkkr.asr.gs.GapsResult property)
(ase2sprkkr.asr.gs.Result property)
skn1_dir (ase2sprkkr.asr.gs.GapsResult property)
(ase2sprkkr.asr.gs.Result property)
skn2 (ase2sprkkr.asr.gs.GapsResult property)
(ase2sprkkr.asr.gs.Result property)
skn2_dir (ase2sprkkr.asr.gs.GapsResult property)
(ase2sprkkr.asr.gs.Result property)
slice (ase2sprkkr.sprkkr.atoms_region.AtomsRegion property)
SOC (class in ase2sprkkr.asr.test.mocks.gpaw.spinorbit)
soc_eigenstates() (in module ase2sprkkr.asr.test.mocks.gpaw.spinorbit)
source() (ase2sprkkr.common.generated_configuration_definitions.NumpyViewDefinition method)
spacegroup (ase2sprkkr.asr.structureinfo.Result property)
spacegroup_info (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms property)
spacegroup_number() (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfo method)
SpacegroupInfo (class in ase2sprkkr.sprkkr.spacegroup_info)
SpacegroupInfoBlock (class in ase2sprkkr.sprkkr.spacegroup_info)
spc (ase2sprkkr.outputs.readers.arpes.ArpesResult property)
spc_filename (ase2sprkkr.outputs.readers.arpes.ArpesResult property)
special_columns() (ase2sprkkr.common.grammar_types.arrays.Table method)
SpecialColumn (class in ase2sprkkr.common.grammar_types.arrays)
speed_of_sound_x (ase2sprkkr.asr.stiffness.Result property)
speed_of_sound_y (ase2sprkkr.asr.stiffness.Result property)
SpgAtoms (class in ase2sprkkr.asr.relax)
spglib_dataset (ase2sprkkr.asr.structureinfo.Result property)
spglib_dataset() (in module ase2sprkkr.bindings.spglib)
spglib_dataset_wrapper() (in module ase2sprkkr.bindings.spglib)
spgnum (ase2sprkkr.asr.structureinfo.Result property)
spin_axis (ase2sprkkr.asr.magnetic_anisotropy.Result property)
spin_axis() (in module ase2sprkkr.asr.magnetic_anisotropy)
spin_projections() (ase2sprkkr.asr.test.mocks.gpaw.spinorbit.SOC method)
spos (ase2sprkkr.asr.relax.Result property)
spos_ac (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator property)
SPRKKR (class in ase2sprkkr.sprkkr.calculator)
SPRKKRAtoms (class in ase2sprkkr.sprkkr.sprkkr_atoms)
SprKkrOutputReader (class in ase2sprkkr.outputs.sprkkr_output_reader)
stack() (in module ase2sprkkr.ase.build)
(in module ase2sprkkr.sprkkr.build)
start_potential (ase2sprkkr.outputs.readers.scf.ScfResult property)
start_potential_filename (ase2sprkkr.outputs.readers.scf.ScfResult property)
std_cached_property (in module ase2sprkkr.common.decorators)
stiffness_tensor (ase2sprkkr.asr.stiffness.Result property)
stoichiometry (ase2sprkkr.asr.structureinfo.Result property)
str() (ase2sprkkr.common.grammar_types.basic.Flag method)
STRCONST (in module ase2sprkkr.input_parameters.definitions.sections)
stresses (ase2sprkkr.asr.gs.Result property)
strict (ase2sprkkr.asr.bandstructure.Result attribute)
(ase2sprkkr.asr.berry.Result attribute)
(ase2sprkkr.asr.borncharges.Result attribute)
(ase2sprkkr.asr.bse.Result attribute)
(ase2sprkkr.asr.chc.Result attribute)
(ase2sprkkr.asr.convex_hull.Result attribute)
(ase2sprkkr.asr.core.results.ASRResult attribute)
(ase2sprkkr.asr.deformationpotentials.Result attribute)
(ase2sprkkr.asr.emasses.Result attribute)
(ase2sprkkr.asr.fermisurface.Result attribute)
(ase2sprkkr.asr.gs.GapsResult attribute)
(ase2sprkkr.asr.gs.Result attribute)
(ase2sprkkr.asr.gs.VacuumLevelResults attribute)
(ase2sprkkr.asr.gw.Result attribute)
(ase2sprkkr.asr.hse.Result attribute)
(ase2sprkkr.asr.infraredpolarizability.Result attribute)
(ase2sprkkr.asr.magnetic_anisotropy.Result attribute)
(ase2sprkkr.asr.magstate.Result attribute)
(ase2sprkkr.asr.pdos.Result attribute)
(ase2sprkkr.asr.phonons.Result attribute)
(ase2sprkkr.asr.phonopy.Result attribute)
(ase2sprkkr.asr.piezoelectrictensor.Result attribute)
(ase2sprkkr.asr.plasmafrequency.Result attribute)
(ase2sprkkr.asr.polarizability.Result attribute)
(ase2sprkkr.asr.projected_bandstructure.Result attribute)
(ase2sprkkr.asr.raman.Result attribute)
(ase2sprkkr.asr.relax.Result attribute)
(ase2sprkkr.asr.stiffness.Result attribute)
(ase2sprkkr.asr.structureinfo.Result attribute)
(ase2sprkkr.asr.test.test_core_results.MyResult attribute)
(ase2sprkkr.asr.test.test_core_results.MyResultVer0 attribute)
String (class in ase2sprkkr.common.grammar_types.basic)
string (in module ase2sprkkr.common.grammar_types.basic)
string() (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
structure_file_to_atoms() (in module ase2sprkkr.sprkkr.structure)
Stub (class in ase2sprkkr.common.configuration_definitions)
SubKey (class in ase2sprkkr.common.parsing_results)
SuspiciousValueWarning
Switch (class in ase2sprkkr.common.configuration_definitions)
switch() (in module ase2sprkkr.common.configuration_definitions)
switch_value() (ase2sprkkr.common.configuration_definitions.Switch method)
sym_a (ase2sprkkr.asr.borncharges.Result property)
symbol (ase2sprkkr.sprkkr.atomic_types.AtomicType property)
symbols (ase2sprkkr.asr.projected_bandstructure.Result property)
(ase2sprkkr.asr.relax.Result property)
(ase2sprkkr.bindings.nomad.nomad.NomadEntry property)
(ase2sprkkr.sprkkr.atoms_region.AtomsRegion property)
symmetrize_atoms() (in module ase2sprkkr.asr.setup.symmetrize)
symmetry (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms property)
Symmetry (class in ase2sprkkr.asr.test.mocks.gpaw.symmetry)
sysfile_content() (in module ase2sprkkr.sprkkr.sysfile)
T
Table (class in ase2sprkkr.common.grammar_types.arrays)
table() (in module ase2sprkkr.asr.database.browser)
tag_sites() (in module ase2sprkkr.bindings.spglib)
task() (ase2sprkkr.bindings.nomad.nomad.NomadEntry method)
TASK() (in module ase2sprkkr.input_parameters.definitions.sections)
task_name (ase2sprkkr.bindings.nomad.nomad.NomadEntry property)
(ase2sprkkr.input_parameters.input_parameters.InputParameters property)
(ase2sprkkr.outputs.task_result.TaskResult property)
TaskResult (class in ase2sprkkr.outputs.task_result)
TAU (in module ase2sprkkr.input_parameters.definitions.sections)
TauSection (class in ase2sprkkr.input_parameters.definitions.sections)
temporary_dir() (ase2sprkkr.ase.test.init_tests.TestCase method)
(ase2sprkkr.bindings.tests.init_tests.TestCase method)
(ase2sprkkr.bindings.xband.tests.init_tests.TestCase method)
(ase2sprkkr.common.init_tests.TestCase method)
(ase2sprkkr.common.test.init_tests.TestCase method)
(ase2sprkkr.input_parameters.test.init_tests.TestCase method)
(ase2sprkkr.output_files.test.init_tests.TestCase method)
(ase2sprkkr.outputs.test.init_tests.TestCase method)
(ase2sprkkr.potentials.test.init_tests.TestCase method)
(ase2sprkkr.sprkkr.test.init_tests.TestCase method)
(ase2sprkkr.tools.test.init_tests.TestCase method)
test (class in ase2sprkkr.sprkkr.test.test_occupation)
Test (class in ase2sprkkr.sprkkr.test.test_spacegroup_info)
test() (ase2sprkkr.ase.test.test_build.TestBuild method)
(ase2sprkkr.bindings.xband.tests.test_spheres.TestSpheres method)
(ase2sprkkr.potentials.test.test_2D.Test2DPotential method)
(ase2sprkkr.potentials.test.test_occupancy.TestOccupancy method)
(ase2sprkkr.sprkkr.test.test_build.TestBuild method)
(ase2sprkkr.sprkkr.test.test_occupation.test method)
(ase2sprkkr.sprkkr.test.test_sysfile.TestSysfile method)
(ase2sprkkr.tools.test.test_tools.TestCommon method)
Test2DPotential (class in ase2sprkkr.potentials.test.test_2D)
test_2D() (ase2sprkkr.potentials.test.test_potential.TestPotential method)
(ase2sprkkr.sprkkr.test.test_calculator.TestCalculator method)
test_adding() (ase2sprkkr.sprkkr.test.test_sites.TestSites method)
test_asr() (in module ase2sprkkr.asr.test.test_cli)
test_asr_cli_results_figures_gs() (in module ase2sprkkr.asr.test.test_core_material)
test_asr_find() (in module ase2sprkkr.asr.test.test_cli)
test_asr_find_help() (in module ase2sprkkr.asr.test.test_cli)
test_asr_find_no_versions() (in module ase2sprkkr.asr.test.test_cli)
test_asr_list() (in module ase2sprkkr.asr.test.test_cli)
test_asr_results_bandstructure() (in module ase2sprkkr.asr.test.test_cli)
test_asr_results_help() (in module ase2sprkkr.asr.test.test_cli)
test_asr_run() (in module ase2sprkkr.asr.test.test_cli)
test_asyncio_file_reader() (ase2sprkkr.common.test.test_common.TestCommon method)
test_atoms() (ase2sprkkr.sprkkr.test.test_sprkkr_atoms.TestSPRKKRAtoms method)
test_bandstructure_main() (in module ase2sprkkr.asr.test.test_bandstructure)
test_berry() (in module ase2sprkkr.asr.test.test_berry)
test_berry_nontrivial() (in module ase2sprkkr.asr.test.test_berry)
test_borncharges() (in module ase2sprkkr.asr.test.test_borncharges)
test_bse() (in module ase2sprkkr.asr.test.test_bse)
test_cached_property() (ase2sprkkr.common.test.test_common.TestCommon method)
test_calculator() (ase2sprkkr.sprkkr.test.test_calculator.TestCalculator method)
test_charge() (ase2sprkkr.sprkkr.test.test_sites.TestSites method)
test_common() (ase2sprkkr.common.test.test_common.TestCommon method)
test_convex_hull() (in module ase2sprkkr.asr.test.test_convex_hull)
test_copy() (ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
test_core() (in module ase2sprkkr.asr.test.test_core)
test_custom_section() (ase2sprkkr.potentials.test.test_custom_section.TestCustomSection method)
test_custom_value() (ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
test_dangerous_value() (ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
test_database_duplicates() (in module ase2sprkkr.asr.test.test_database_duplicates)
test_database_duplicates_filter_magstate() (in module ase2sprkkr.asr.test.test_database_duplicates)
test_database_duplicates_no_duplicates() (in module ase2sprkkr.asr.test.test_database_duplicates)
test_database_fromtree_raises_when_missing_uids() (in module ase2sprkkr.asr.test.test_database_fromtree)
test_database_fromtree_totree() (in module ase2sprkkr.asr.test.test_database_fromtree)
test_database_fromtree_works_without_write_permission() (in module ase2sprkkr.asr.test.test_database_fromtree)
test_database_rmsd_duplicates() (in module ase2sprkkr.asr.test.test_database_rmsd)
test_database_rmsd_duplicates_comparison_keys() (in module ase2sprkkr.asr.test.test_database_rmsd)
test_database_rmsd_move_one_atom() (in module ase2sprkkr.asr.test.test_database_rmsd)
test_database_rmsd_none_handling() (in module ase2sprkkr.asr.test.test_database_rmsd)
test_database_rmsd_not_equal() (in module ase2sprkkr.asr.test.test_database_rmsd)
test_database_rmsd_rattled() (in module ase2sprkkr.asr.test.test_database_rmsd)
test_database_rmsd_rotation() (in module ase2sprkkr.asr.test.test_database_rmsd)
test_database_totree() (in module ase2sprkkr.asr.test.test_database_totree)
test_database_totree_files_and_hard_links() (in module ase2sprkkr.asr.test.test_database_totree)
test_defaults() (ase2sprkkr.input_parameters.test.test_definitions.TestDefinitions method)
test_definitions() (ase2sprkkr.input_parameters.test.test_definitions.TestDefinitions method)
test_dimensionality() (in module ase2sprkkr.asr.test.test_dimensionality)
test_dimensionality_cli() (in module ase2sprkkr.asr.test.test_dimensionality)
test_emasses_freelectron() (in module ase2sprkkr.asr.test.test_emasses)
test_emasses_indirect() (in module ase2sprkkr.asr.test.test_emasses)
test_env_variables() (in module ase2sprkkr.asr.test.test_fixtures)
test_es_finder() (ase2sprkkr.bindings.tests.test_es_finder.TestEsFinder method)
test_examples() (ase2sprkkr.potentials.test.test_potential.TestPotential method)
test_extend() (ase2sprkkr.sprkkr.test.test_sprkkr_atoms.TestSPRKKRAtoms method)
test_formalpolarization() (in module ase2sprkkr.asr.test.test_formalpolarization)
test_formalpolarization_test_atoms_too_close_to_boundary() (in module ase2sprkkr.asr.test.test_formalpolarization)
test_gather() (ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
test_gpaw_berry_get_berry_phases_integration() (in module ase2sprkkr.asr.test.acceptance.test_borncharges)
test_grammar() (ase2sprkkr.potentials.test.test_potential.TestPotential method)
test_gs() (in module ase2sprkkr.asr.test.test_gs)
test_gs_asr_cli_results_figures() (in module ase2sprkkr.asr.test.test_gs)
test_gs_integration_gpaw() (in module ase2sprkkr.asr.test.test_gs)
test_gw() (in module ase2sprkkr.asr.test.test_gw)
test_hse() (in module ase2sprkkr.asr.test.test_hse)
test_info() (in module ase2sprkkr.asr.test.test_setinfo)
test_info_call_from_cli() (in module ase2sprkkr.asr.test.test_setinfo)
test_info_raises_with_protected_key() (in module ase2sprkkr.asr.test.test_setinfo)
test_input_parameters_definition() (ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
test_is_required() (ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
test_is_the_same_value() (ase2sprkkr.common.test.test_grammar_types.TestGrammar method)
test_lattice() (ase2sprkkr.potentials.test.test_structure.TestStructure method)
test_length() (ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
test_material() (in module ase2sprkkr.asr.test.fixtures)
test_numpy_array() (ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
test_occupancy() (ase2sprkkr.sprkkr.test.test_sites.TestSites method)
(ase2sprkkr.sprkkr.test.test_sprkkr_atoms.TestSPRKKRAtoms method)
test_occupancy_and_spacegroup_kinds() (ase2sprkkr.sprkkr.test.test_sites.TestSites method)
test_output() (ase2sprkkr.output_files.test.test_files.TestOutput method)
(ase2sprkkr.outputs.test.test_output.TestOutput method)
test_pdos() (in module ase2sprkkr.asr.test.test_pdos)
test_pdos_full() (in module ase2sprkkr.asr.test.test_pdos)
test_phagen() (ase2sprkkr.sprkkr.test.test_calculator.TestCalculator method)
test_phonons() (in module ase2sprkkr.asr.test.test_phonons)
test_phonopy() (in module ase2sprkkr.asr.test.test_phonopy)
test_piezo_BN() (in module ase2sprkkr.asr.test.acceptance.test_piezoelectrictensor)
test_piezoelectrictensor() (in module ase2sprkkr.asr.test.test_piezoelectrictensor)
test_plasmafrequency() (in module ase2sprkkr.asr.test.test_plasmafrequency)
test_polarizability() (in module ase2sprkkr.asr.test.test_polarizability)
test_potential() (ase2sprkkr.potentials.test.test_potential.TestPotential method)
(ase2sprkkr.sprkkr.test.test_sites.TestSites method)
test_potential_data() (ase2sprkkr.potentials.test.test_potential.TestPotential method)
test_projected_bs_mocked() (in module ase2sprkkr.asr.test.test_projected_bandstructure)
test_raman() (in module ase2sprkkr.asr.test.test_raman)
test_read_old_format() (in module ase2sprkkr.asr.test.test_core_results)
test_reading_older_version() (in module ase2sprkkr.asr.test.test_core_results)
test_reading_result() (in module ase2sprkkr.asr.test.test_core_results)
test_recipe_defaults() (in module ase2sprkkr.asr.test.test_core)
test_recipe_setting_new_defaults() (in module ase2sprkkr.asr.test.test_core)
test_recipe_setting_overriding_defaults() (in module ase2sprkkr.asr.test.test_core)
test_relax_basic() (in module ase2sprkkr.asr.test.test_relax)
test_relax_bn_gpaw() (in module ase2sprkkr.asr.test.test_relax)
test_relax_emt() (in module ase2sprkkr.asr.test.test_relax)
test_relax_emt_fail_broken_symmetry() (in module ase2sprkkr.asr.test.test_relax)
test_relax_fe_gpaw() (in module ase2sprkkr.asr.test.acceptance.test_relax)
test_relax_find_higher_symmetry() (in module ase2sprkkr.asr.test.test_relax)
test_relax_magmoms() (in module ase2sprkkr.asr.test.test_relax)
test_relax_si_gpaw() (in module ase2sprkkr.asr.test.test_relax)
test_repeated_value() (ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
test_reset() (ase2sprkkr.potentials.test.test_potential.TestPotential method)
test_results_object() (in module ase2sprkkr.asr.test.test_core_results)
test_run() (ase2sprkkr.sprkkr.test.test_arpes.TestCalculator method)
(ase2sprkkr.sprkkr.test.test_calculator.TestCalculator method)
test_scf() (ase2sprkkr.outputs.test.test_output.TestOutput method)
test_section_delimiter_value() (ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
test_sequence() (ase2sprkkr.potentials.test.test_potential.TestPotential method)
test_set_values() (ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
test_setup_decorate_si() (in module ase2sprkkr.asr.test.test_setup_decorate)
test_setup_displacements() (in module ase2sprkkr.asr.test.test_setup_displacements)
test_setup_displacements_displace_atom() (in module ase2sprkkr.asr.test.test_setup_displacements)
test_setup_displacements_get_all_displacements() (in module ase2sprkkr.asr.test.test_setup_displacements)
test_setup_magnetize() (in module ase2sprkkr.asr.test.test_setup_magnetize)
(in module ase2sprkkr.asr.test.test_setup_materials)
test_setup_magnetize_state_inputs() (in module ase2sprkkr.asr.test.test_setup_magnetize)
test_setup_params() (in module ase2sprkkr.asr.test.test_setup_scanparams)
test_setup_strains() (in module ase2sprkkr.asr.test.test_setup_strains)
test_setup_strains_get_relevant_strains() (in module ase2sprkkr.asr.test.test_setup_strains)
test_setup_symmetrize() (in module ase2sprkkr.asr.test.test_setup_symmetrize)
test_spacegroup_info() (ase2sprkkr.sprkkr.test.test_spacegroup_info.Test method)
test_sparse_numbered() (ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
test_spglib_dataset() (ase2sprkkr.bindings.tests.test_spglib.TestSpgilib method)
test_stack() (ase2sprkkr.ase.test.test_build.TestBuild method)
test_stiffness_emt() (in module ase2sprkkr.asr.test.test_stiffness)
test_stiffness_gpaw() (in module ase2sprkkr.asr.test.test_stiffness)
test_switch() (ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
test_symmetry() (ase2sprkkr.sprkkr.test.test_sprkkr_atoms.TestSPRKKRAtoms method)
test_types() (ase2sprkkr.common.test.test_grammar_types.TestGrammar method)
test_vacuum() (ase2sprkkr.sprkkr.test.test_sites.TestSites method)
test_write_condition() (ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
test_xband() (ase2sprkkr.bindings.xband.tests.test_spheres.TestSpheres method)
TestBuild (class in ase2sprkkr.ase.test.test_build)
(class in ase2sprkkr.sprkkr.test.test_build)
TestCalculator (class in ase2sprkkr.sprkkr.test.test_arpes)
(class in ase2sprkkr.sprkkr.test.test_calculator)
TestCase (class in ase2sprkkr.ase.test.init_tests)
(class in ase2sprkkr.bindings.tests.init_tests)
(class in ase2sprkkr.bindings.xband.tests.init_tests)
(class in ase2sprkkr.common.init_tests)
(class in ase2sprkkr.common.test.init_tests)
(class in ase2sprkkr.input_parameters.test.init_tests)
(class in ase2sprkkr.output_files.test.init_tests)
(class in ase2sprkkr.outputs.test.init_tests)
(class in ase2sprkkr.potentials.test.init_tests)
(class in ase2sprkkr.sprkkr.test.init_tests)
(class in ase2sprkkr.tools.test.init_tests)
TestCommon (class in ase2sprkkr.common.test.test_common)
(class in ase2sprkkr.tools.test.test_tools)
TestCustomSection (class in ase2sprkkr.potentials.test.test_custom_section)
TestDefinitions (class in ase2sprkkr.input_parameters.test.test_definitions)
TestEsFinder (class in ase2sprkkr.bindings.tests.test_es_finder)
testfce() (in module ase2sprkkr.ase.test.init_tests)
(in module ase2sprkkr.bindings.tests.init_tests)
(in module ase2sprkkr.bindings.xband.tests.init_tests)
(in module ase2sprkkr.common.init_tests)
(in module ase2sprkkr.common.test.init_tests)
(in module ase2sprkkr.input_parameters.test.init_tests)
(in module ase2sprkkr.output_files.test.init_tests)
(in module ase2sprkkr.outputs.test.init_tests)
(in module ase2sprkkr.potentials.test.init_tests)
(in module ase2sprkkr.sprkkr.test.init_tests)
(in module ase2sprkkr.tools.test.init_tests)
TestGrammar (class in ase2sprkkr.common.test.test_grammar_types)
TestInputParameters (class in ase2sprkkr.input_parameters.test.test_input_parameters)
TestOccupancy (class in ase2sprkkr.potentials.test.test_occupancy)
TestOutput (class in ase2sprkkr.output_files.test.test_files)
(class in ase2sprkkr.outputs.test.test_output)
TestPotential (class in ase2sprkkr.potentials.test.test_potential)
TestSites (class in ase2sprkkr.sprkkr.test.test_sites)
TestSpgilib (class in ase2sprkkr.bindings.tests.test_spglib)
TestSpheres (class in ase2sprkkr.bindings.xband.tests.test_spheres)
TestSPRKKRAtoms (class in ase2sprkkr.sprkkr.test.test_sprkkr_atoms)
TestStructure (class in ase2sprkkr.potentials.test.test_structure)
TestSysfile (class in ase2sprkkr.sprkkr.test.test_sysfile)
thermodynamic_stability_level (ase2sprkkr.asr.convex_hull.Result property)
theta (ase2sprkkr.asr.magnetic_anisotropy.Result property)
timed_print() (in module ase2sprkkr.asr.utils.utils)
to1bz() (in module ase2sprkkr.asr.test.mocks.gpaw.kpt_descriptor)
to_atomic_type() (ase2sprkkr.sprkkr.atomic_types.AtomicType class method)
to_dict() (ase2sprkkr.asr.chc.Intermediate method)
(ase2sprkkr.asr.chc.LeanIntermediate method)
(ase2sprkkr.asr.chc.Reference method)
(ase2sprkkr.common.configuration.Configuration method)
(ase2sprkkr.common.parsing_results.Values method)
(ase2sprkkr.sprkkr.occupations.Occupation method)
to_elements() (ase2sprkkr.asr.chc.Reference method)
to_occupation() (ase2sprkkr.sprkkr.occupations.Occupation static method)
to_result() (ase2sprkkr.asr.chc.Intermediate method)
(ase2sprkkr.asr.chc.LeanIntermediate method)
to_string() (ase2sprkkr.common.configuration.Configuration method)
to_tuple() (ase2sprkkr.sprkkr.atomic_types.AtomicType method)
(ase2sprkkr.sprkkr.occupations.Occupation method)
(ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh method)
(ase2sprkkr.sprkkr.radial_meshes.FullpotMesh method)
(ase2sprkkr.sprkkr.reference_systems.ReferenceSystem method)
toatoms() (ase2sprkkr.asr.core.material.Material method)
todict() (ase2sprkkr.asr.core.results.ASRResult method)
(ase2sprkkr.asr.core.results.MetaData method)
(ase2sprkkr.asr.core.results.ObjectDescription method)
(ase2sprkkr.asr.test.mocks.gpaw.calculator.Occupations method)
(in module ase2sprkkr.asr.database.material_fingerprint)
(in module ase2sprkkr.asr.phonons)
token() (in module ase2sprkkr.tools.commands.nomad)
topckl() (in module ase2sprkkr.asr.phonons)
Topology (ase2sprkkr.asr.berry.Result property)
total_dos() (ase2sprkkr.output_files.definitions.dos.DOSOutputFile method)
total_occupation (ase2sprkkr.sprkkr.occupations.Occupation property)
transform_grammar() (ase2sprkkr.common.grammar_types.arrays.SetOf method)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
tuplespermuted() (in module ase2sprkkr.asr.chc)
type (ase2sprkkr.common.generated_configuration_definitions.Length attribute)
(ase2sprkkr.sprkkr.sprkkr_grammar_types.AtomicType attribute)
(ase2sprkkr.sprkkr.sprkkr_grammar_types.Site attribute)
type_from_default_value() (in module ase2sprkkr.common.grammar_types.grammar_type)
type_from_set_map (in module ase2sprkkr.common.grammar_types)
type_from_type() (in module ase2sprkkr.common.grammar_types.grammar_type)
type_from_type_map (ase2sprkkr.common.value_definitions.ValueDefinition attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputValueDefinition attribute)
(ase2sprkkr.output_files.output_files_definitions.OutputFileValueDefinition attribute)
(in module ase2sprkkr.common.grammar_types)
type_from_value() (in module ase2sprkkr.common.grammar_types.grammar_type)
type_name (ase2sprkkr.common.grammar_types.basic.BaseBool attribute)
(ase2sprkkr.common.grammar_types.basic.Date attribute)
type_of_dangerous (ase2sprkkr.input_parameters.input_parameters_definitions.InputValueDefinition attribute)
(ase2sprkkr.output_files.output_files_definitions.OutputFileValueDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotValueDefinition attribute)
type_validation() (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
TypedGrammarType (class in ase2sprkkr.common.grammar_types.grammar_type)
types (ase2sprkkr.sprkkr.io_data.WriteIoData property)
types_alternatives (in module ase2sprkkr.common.alternative_types)
TypesSection (class in ase2sprkkr.potentials.definitions.sections.types)
TypesSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.types)
U
u_klav (ase2sprkkr.asr.phonopy.Result property)
unique() (in module ase2sprkkr.asr.fere)
unique_indexes() (ase2sprkkr.common.unique_values.UniqueValuesMapping method)
unique_items() (ase2sprkkr.common.unique_values.UniqueValuesMapping method)
unique_mapping() (in module ase2sprkkr.sprkkr.io_data)
UniqueListSection (class in ase2sprkkr.potentials.potential_sections)
UniqueValuesMapping (class in ase2sprkkr.common.unique_values)
units (ase2sprkkr.common.grammar_types.basic.Energy attribute)
unknown_output_file_definition (ase2sprkkr.output_files.definitions.OutputFile attribute)
(ase2sprkkr.output_files.output_files.OutputFile attribute)
UnknownASRResultFormat
UnknownDataFormat
UnknownDataValue (class in ase2sprkkr.output_files.definitions)
(class in ase2sprkkr.output_files.output_files)
unlink() (in module ase2sprkkr.asr.core.utils)
unpack_masses() (in module ase2sprkkr.asr.emasses)
unregister() (ase2sprkkr.sprkkr.sites.Site method)
(ase2sprkkr.sprkkr.sites.SiteType method)
Unsigned (class in ase2sprkkr.common.grammar_types.basic)
unsigned (in module ase2sprkkr.common.grammar_types.basic)
up (ase2sprkkr.sprkkr.radial.RadialPotential property)
update_atoms() (ase2sprkkr.potentials.potentials.Potential method)
(ase2sprkkr.sprkkr.io_data.ReadIoData method)
(ase2sprkkr.sprkkr.sites.SiteType method)
update_rmsd() (in module ase2sprkkr.asr.database.rmsd)
update_spacegroup_kinds() (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfo method)
upload() (ase2sprkkr.bindings.nomad.nomad_api.NomadApi method)
(in module ase2sprkkr.tools.commands.nomad)
used_in_definition() (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
used_site_type_copier() (in module ase2sprkkr.sprkkr.spacegroup_info)
user_preferences_file() (in module ase2sprkkr.config)
V
v_z (ase2sprkkr.asr.gs.VacuumLevelResults property)
vacuum_like() (in module ase2sprkkr.sprkkr.build)
VacuumLevelResults (class in ase2sprkkr.asr.gs)
vacuumlevels (ase2sprkkr.asr.gs.Result property)
vacuumlevels() (in module ase2sprkkr.asr.gs)
val2str() (in module ase2sprkkr.asr.database.browser)
validate() (ase2sprkkr.asr.core.results.MetaData method)
(ase2sprkkr.common.configuration.Configuration method)
(ase2sprkkr.common.container_definitions.ContainerDefinition method)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
(ase2sprkkr.common.value_definitions.ValueDefinition method)
(ase2sprkkr.potentials.definitions.sections.lattice.LatticeSectionDefinition method)
(ase2sprkkr.potentials.definitions.sections.reference_system.ReferenceSystemSectionDefinition method)
validate_parse() (ase2sprkkr.common.generated_configuration_definitions.Length method)
validate_section (ase2sprkkr.common.configuration_definitions.BaseDefinition attribute)
validate_section() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.generated_configuration_definitions.Length method)
validate_type() (ase2sprkkr.common.value_definitions.ValueDefinition method)
validate_warning() (ase2sprkkr.common.configuration_definitions.RealItemDefinition method)
ValidateKey (class in ase2sprkkr.common.parsing_results)
value (ase2sprkkr.common.lazy_string.LazyString property)
value_and_changed() (ase2sprkkr.common.options.Option method)
value_name_format (ase2sprkkr.common.container_definitions.ContainerDefinition attribute)
(ase2sprkkr.common.value_definitions.ValueDefinition property)
(ase2sprkkr.output_files.output_files_definitions.OutputFileDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotSectionDefinition attribute)
value_or_default() (ase2sprkkr.sprkkr.calculator.SPRKKR method)
value_to_class_id (ase2sprkkr.common.unique_values.UniqueValuesMapping attribute)
ValueDefinition (class in ase2sprkkr.common.value_definitions)
ValueModifier (class in ase2sprkkr.common.value_definitions)
values (ase2sprkkr.common.container_definitions.SectionDefinition property)
Values (class in ase2sprkkr.common.parsing_results)
values() (ase2sprkkr.asr.core.results.ASRResult method)
(ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method)
vbm (ase2sprkkr.asr.gs.GapsResult property)
(ase2sprkkr.asr.gs.Result property)
vbm_dir (ase2sprkkr.asr.gs.GapsResult property)
(ase2sprkkr.asr.gs.Result property)
vbm_gw (ase2sprkkr.asr.gw.Result property)
vbm_gw_nosoc (ase2sprkkr.asr.gw.Result property)
vbm_hse (ase2sprkkr.asr.hse.Result property)
vbm_hse_nosoc (ase2sprkkr.asr.hse.Result property)
verbatim() (in module ase2sprkkr.common.doc)
version (ase2sprkkr.asr.bandstructure.Result attribute)
(ase2sprkkr.asr.core.results.ASRResult attribute)
(ase2sprkkr.asr.relax.Result attribute)
(ase2sprkkr.asr.test.test_core_results.MyResult attribute)
(ase2sprkkr.asr.test.test_core_results.MyResultVer0 attribute)
view() (in module ase2sprkkr.ase.visualise)
VirtualDefinition (class in ase2sprkkr.common.configuration_definitions)
vt (ase2sprkkr.sprkkr.radial.RadialPotential property)
W
warnings_from_here() (in module ase2sprkkr.common.decorators)
WaveFunctions (class in ase2sprkkr.asr.test.mocks.gpaw.calculator)
WaveFunctions.BandDescriptor (class in ase2sprkkr.asr.test.mocks.gpaw.calculator)
WaveFunctions.GridDescriptor (class in ase2sprkkr.asr.test.mocks.gpaw.calculator)
WaveFunctions.KPointDescriptor (class in ase2sprkkr.asr.test.mocks.gpaw.calculator)
webpanel() (in module ase2sprkkr.asr.bandstructure)
(in module ase2sprkkr.asr.berry)
(in module ase2sprkkr.asr.borncharges)
(in module ase2sprkkr.asr.bse)
(in module ase2sprkkr.asr.chc)
(in module ase2sprkkr.asr.convex_hull)
(in module ase2sprkkr.asr.deformationpotentials)
(in module ase2sprkkr.asr.dimensionality)
(in module ase2sprkkr.asr.dos)
(in module ase2sprkkr.asr.emasses)
(in module ase2sprkkr.asr.fermisurface)
(in module ase2sprkkr.asr.gs)
(in module ase2sprkkr.asr.gw)
(in module ase2sprkkr.asr.hse)
(in module ase2sprkkr.asr.infraredpolarizability)
(in module ase2sprkkr.asr.magnetic_anisotropy)
(in module ase2sprkkr.asr.magstate)
(in module ase2sprkkr.asr.pdos)
(in module ase2sprkkr.asr.phonons)
(in module ase2sprkkr.asr.phonopy)
(in module ase2sprkkr.asr.piezoelectrictensor)
(in module ase2sprkkr.asr.plasmafrequency)
(in module ase2sprkkr.asr.polarizability)
(in module ase2sprkkr.asr.projected_bandstructure)
(in module ase2sprkkr.asr.raman)
(in module ase2sprkkr.asr.stiffness)
(in module ase2sprkkr.asr.structureinfo)
(in module ase2sprkkr.asr.utils.something)
WebPanelEncoder (class in ase2sprkkr.asr.core.results)
weight_skni (ase2sprkkr.asr.projected_bandstructure.Result property)
wfs (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator attribute)
where() (in module ase2sprkkr.asr.fere)
White (class in ase2sprkkr.common.grammar)
wideMAE() (in module ase2sprkkr.asr.emasses)
winger_seitz_radii (in module ase2sprkkr.physics.winger_seitz_radii)
WITH_DEFAULT (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated.Numbering attribute)
with_token() (in module ase2sprkkr.bindings.nomad.nomad_api)
workflow() (ase2sprkkr.bindings.nomad.nomad.NomadArchive method)
workfunction (ase2sprkkr.asr.gs.Result property)
world (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator attribute)
world_sum() (in module ase2sprkkr.asr.test.mocks.gpaw.mpi)
write() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
(ase2sprkkr.common.value_definitions.ValueDefinition method)
(ase2sprkkr.potentials.custom_potential_section.SectionString method)
write_data() (ase2sprkkr.potentials.definitions.sections.moments.MomentsSection method)
(ase2sprkkr.potentials.potential_sections.AtomicTypePotentialSection method)
write_file() (in module ase2sprkkr.asr.core.utils)
write_json() (in module ase2sprkkr.asr.core.utils)
write_last_delimiter (ase2sprkkr.common.container_definitions.ConfigurationRootDefinition attribute)
(ase2sprkkr.common.container_definitions.ContainerDefinition attribute)
write_name() (ase2sprkkr.common.value_definitions.ValueDefinition method)
write_sprkkr() (in module ase2sprkkr.ase.io)
write_sysfile() (in module ase2sprkkr.sprkkr.sysfile)
write_value() (ase2sprkkr.common.options.DangerousValue method)
(ase2sprkkr.common.value_definitions.ValueDefinition method)
WriteIoData (class in ase2sprkkr.sprkkr.io_data)
written_name (ase2sprkkr.common.configuration_definitions.RealItemDefinition attribute)
X
x (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline attribute)
,
[1]
xband_data() (ase2sprkkr.physics.lattice_data.Pearson method)
xc() (in module ase2sprkkr.input_parameters.definitions.sections)
Y
YES (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated.Numbering attribute)
yl_i (ase2sprkkr.asr.projected_bandstructure.Result property)
Z
Z_avv (ase2sprkkr.asr.borncharges.Result property)
z_z (ase2sprkkr.asr.gs.VacuumLevelResults property)
zero_data() (ase2sprkkr.common.grammar_types.arrays.Table method)
zero_pad_non_pbc_strain_directions() (in module ase2sprkkr.asr.test.test_piezoelectrictensor)
zipp() (in module ase2sprkkr.tools.commands.nomad)
zr (ase2sprkkr.sprkkr.radial.RadialPotential property)