ASE2SPRKKR
Contents
How to use the package
More about the package installation
Philosophy of the package (for developers)
Changelog
Hastily written ASE2SPRKKR slides
Links
ASE2SPRKKR homepage
ASE - atomic simulation environment
SPR-KKR
GitHub repository
PyPI package
SPR-KKR manual
Class documentation
ase2sprkkr
ASE2SPRKKR
Index
Index
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B
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C
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D
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E
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F
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G
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H
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I
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J
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K
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L
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M
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N
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O
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P
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Q
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R
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S
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T
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U
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V
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W
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X
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Y
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Z
_
__init__() (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.spglib.SpacegroupInfo 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.DictAdaptor 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.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.MergeDictAdaptor 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.NumpyViewDefinition 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.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.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.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.RestOfTheFile method)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
(ase2sprkkr.common.grammar_types.grammar_type.TypedGrammarType method)
(ase2sprkkr.common.init_tests.TestCase 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.Option method)
(ase2sprkkr.common.process_output_reader.AsyncioFileReader method)
(ase2sprkkr.common.process_output_reader.ProcessOutputReader method)
(ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method)
(ase2sprkkr.common.test.init_tests.TestCase method)
(ase2sprkkr.common.test.test_common.CommonTest method)
(ase2sprkkr.common.test.test_grammar_types.GrammarTest method)
(ase2sprkkr.common.unique_values.UniqueValuesMapping method)
(ase2sprkkr.common.value_definitions.ValueDefinition 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.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.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.default.DefaultOutputReader method)
(ase2sprkkr.outputs.readers.default.DefaultProcess method)
(ase2sprkkr.outputs.readers.default.DefaultResult 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.task_result.KkrProcess method)
(ase2sprkkr.outputs.task_result.TaskResult 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.global_system_parameter.GlobalSystemParameter method)
(ase2sprkkr.potentials.definitions.sections.global_system_parameter.GlobalSystemParameterDefinition 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.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.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.TestCase method)
(ase2sprkkr.potentials.test.test_2D.Test2DPotential method)
(ase2sprkkr.potentials.test.test_custom_section.TestCustomSection 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.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.Mesh method)
(ase2sprkkr.sprkkr.reference_systems.ReferenceSystem method)
(ase2sprkkr.sprkkr.sites.Site 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.TestCase method)
(ase2sprkkr.sprkkr.test.test_arpes.CalculatorTest method)
(ase2sprkkr.sprkkr.test.test_build.BuildTest method)
(ase2sprkkr.sprkkr.test.test_calculator.CalculatorTest method)
(ase2sprkkr.sprkkr.test.test_occupation.test method)
(ase2sprkkr.sprkkr.test.test_sites.SitesTest method)
(ase2sprkkr.sprkkr.test.test_sprkkr_atoms.SPRKKRAtomsTest method)
(ase2sprkkr.sprkkr.test.test_sysfile.SysfileTest method)
(ase2sprkkr.tools.test.init_tests.TestCase method)
(ase2sprkkr.tools.test.test_tools.CommonTest 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.White attribute)
(ase2sprkkr.potentials.custom_potential_section.CustomSectionToken attribute)
(ase2sprkkr.sprkkr.calculator.SPRKKR attribute)
_add() (ase2sprkkr.common.configuration_containers.ConfigurationContainer 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)
_almost_equal_precision (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)
_arithmetic_values (ase2sprkkr.output_files.definitions.bsf.BSFOutputFile attribute)
(ase2sprkkr.output_files.definitions.spc.ARPESOutputFile attribute)
_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.sprkkr.test.test_arpes.CalculatorTest attribute)
(ase2sprkkr.sprkkr.test.test_calculator.CalculatorTest attribute)
_calc_args_ex() (ase2sprkkr.sprkkr.test.test_calculator.CalculatorTest method)
_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)
_class_cleanups (ase2sprkkr.common.init_tests.TestCase attribute)
(ase2sprkkr.common.test.init_tests.TestCase attribute)
(ase2sprkkr.common.test.test_common.CommonTest attribute)
(ase2sprkkr.common.test.test_grammar_types.GrammarTest attribute)
(ase2sprkkr.input_parameters.test.init_tests.TestCase attribute)
(ase2sprkkr.input_parameters.test.test_definitions.TestDefinitions attribute)
(ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters attribute)
(ase2sprkkr.output_files.test.init_tests.TestCase attribute)
(ase2sprkkr.output_files.test.test_files.TestOutput attribute)
(ase2sprkkr.outputs.test.init_tests.TestCase attribute)
(ase2sprkkr.outputs.test.test_output.TestOutput attribute)
(ase2sprkkr.potentials.test.init_tests.TestCase attribute)
(ase2sprkkr.potentials.test.test_2D.Test2DPotential attribute)
(ase2sprkkr.potentials.test.test_custom_section.TestCustomSection attribute)
(ase2sprkkr.potentials.test.test_potential.TestPotential attribute)
(ase2sprkkr.potentials.test.test_structure.TestStructure attribute)
(ase2sprkkr.sprkkr.test.init_tests.TestCase attribute)
(ase2sprkkr.sprkkr.test.test_arpes.CalculatorTest attribute)
(ase2sprkkr.sprkkr.test.test_build.BuildTest attribute)
(ase2sprkkr.sprkkr.test.test_calculator.CalculatorTest attribute)
(ase2sprkkr.sprkkr.test.test_occupation.test attribute)
(ase2sprkkr.sprkkr.test.test_sites.SitesTest attribute)
(ase2sprkkr.sprkkr.test.test_sprkkr_atoms.SPRKKRAtomsTest attribute)
(ase2sprkkr.sprkkr.test.test_sysfile.SysfileTest attribute)
(ase2sprkkr.tools.test.init_tests.TestCase attribute)
(ase2sprkkr.tools.test.test_tools.CommonTest attribute)
_classSetupFailed (ase2sprkkr.common.init_tests.TestCase attribute)
(ase2sprkkr.common.test.init_tests.TestCase attribute)
(ase2sprkkr.common.test.test_common.CommonTest attribute)
(ase2sprkkr.common.test.test_grammar_types.GrammarTest attribute)
(ase2sprkkr.input_parameters.test.init_tests.TestCase attribute)
(ase2sprkkr.input_parameters.test.test_definitions.TestDefinitions attribute)
(ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters attribute)
(ase2sprkkr.output_files.test.init_tests.TestCase attribute)
(ase2sprkkr.output_files.test.test_files.TestOutput attribute)
(ase2sprkkr.outputs.test.init_tests.TestCase attribute)
(ase2sprkkr.outputs.test.test_output.TestOutput attribute)
(ase2sprkkr.potentials.test.init_tests.TestCase attribute)
(ase2sprkkr.potentials.test.test_2D.Test2DPotential attribute)
(ase2sprkkr.potentials.test.test_custom_section.TestCustomSection attribute)
(ase2sprkkr.potentials.test.test_potential.TestPotential attribute)
(ase2sprkkr.potentials.test.test_structure.TestStructure attribute)
(ase2sprkkr.sprkkr.test.init_tests.TestCase attribute)
(ase2sprkkr.sprkkr.test.test_arpes.CalculatorTest attribute)
(ase2sprkkr.sprkkr.test.test_build.BuildTest attribute)
(ase2sprkkr.sprkkr.test.test_calculator.CalculatorTest attribute)
(ase2sprkkr.sprkkr.test.test_occupation.test attribute)
(ase2sprkkr.sprkkr.test.test_sites.SitesTest attribute)
(ase2sprkkr.sprkkr.test.test_sprkkr_atoms.SPRKKRAtomsTest attribute)
(ase2sprkkr.sprkkr.test.test_sysfile.SysfileTest attribute)
(ase2sprkkr.tools.test.init_tests.TestCase attribute)
(ase2sprkkr.tools.test.test_tools.CommonTest attribute)
_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.sites.Site 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.value_definitions.ValueDefinition method)
_create_mapping() (ase2sprkkr.common.unique_values.UniqueValuesMapping static method)
_default_mpi_runner (ase2sprkkr.input_parameters.input_parameters.InputParameters attribute)
_definition (ase2sprkkr.common.configuration.Configuration attribute)
_depends_on() (ase2sprkkr.potentials.custom_potential_section.CustomPotentialSection method)
(ase2sprkkr.potentials.definitions.sections.charge.ChargesSection method)
(ase2sprkkr.potentials.definitions.sections.potential.PotentialsSection method)
(ase2sprkkr.potentials.potential_sections.ASEArraySection 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)
_fast_atoms() (in module ase2sprkkr.sprkkr.test.test_calculator)
_find_key() (ase2sprkkr.sprkkr.occupations.Occupation method)
_find_value() (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_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)
_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)
_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)
_init_sites() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
_interactive_member_name() (ase2sprkkr.common.configuration_containers.ConfigurationContainer static 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)
_mendeleev_module (ase2sprkkr.sprkkr.atomic_types.AtomicType attribute)
_n_lines_grammar() (ase2sprkkr.common.grammar_types.data.NumpyArray method)
_nktab_value() (in module ase2sprkkr.input_parameters.definitions.sections)
_normalize() (ase2sprkkr.sprkkr.occupations.Occupation method)
_open_file() (ase2sprkkr.sprkkr.calculator.SPRKKR method)
_pack_value() (ase2sprkkr.common.options.Option method)
_parse_numpy_array_grammar() (ase2sprkkr.common.grammar_types.data.NumpyArray method)
_permutecontain() (in module ase2sprkkr.asr.chc)
_post_set() (ase2sprkkr.common.options.Option method)
_resolve_spin() (ase2sprkkr.output_files.definitions.dos.DOSOutputFile static 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)
_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.charge.ChargesSection method)
(ase2sprkkr.potentials.definitions.sections.global_system_parameter.GlobalSystemParameter method)
(ase2sprkkr.potentials.definitions.sections.lattice.LatticeSection method)
(ase2sprkkr.potentials.definitions.sections.occupation.OccupationSection method)
(ase2sprkkr.potentials.definitions.sections.potential.PotentialsSection 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.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.grammar_type.GrammarType method)
_test_types() (ase2sprkkr.common.test.test_grammar_types.GrammarTest 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.charge.ChargesSection method)
(ase2sprkkr.potentials.definitions.sections.lattice.LatticeSection method)
(ase2sprkkr.potentials.definitions.sections.occupation.OccupationSection method)
(ase2sprkkr.potentials.definitions.sections.potential.PotentialsSection method)
(ase2sprkkr.potentials.definitions.sections.sites.SitesSection method)
(ase2sprkkr.potentials.potential_sections.ASEArraySection method)
(ase2sprkkr.potentials.potential_sections.PotentialSectionTrait method)
(ase2sprkkr.potentials.potential_sections.UniqueListSection method)
(ase2sprkkr.sprkkr.occupations.Occupation method)
_validate() (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.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)
_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)
_valueError() (ase2sprkkr.common.grammar_types.grammar_type.GrammarType 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.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_empty_spheres() (in module ase2sprkkr.bindings.empty_spheres)
add_excluded_names_condition() (in module ase2sprkkr.common.container_definitions)
add_fermi() (in module ase2sprkkr.asr.fermisurface)
add_grammar_hook() (ase2sprkkr.common.configuration_definitions.BaseDefinition 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_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.NumpyArray 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_types (ase2sprkkr.common.grammar_types.basic.BaseRealWithUnits 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.Flag attribute)
(ase2sprkkr.common.grammar_types.basic.IntBool attribute)
(ase2sprkkr.common.grammar_types.basic.Integer attribute)
(ase2sprkkr.common.grammar_types.basic.Number 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.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)
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.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)
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)
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.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.options.BaseOption method)
(ase2sprkkr.common.options.Option method)
(ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method)
as_integer() (in module ase2sprkkr.common.misc)
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.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.spglib
module
ase2sprkkr.bindings.xband
module
ase2sprkkr.bindings.xband.spheres
module
ase2sprkkr.bindings.xband.symmetry
module
ase2sprkkr.common
module
ase2sprkkr.common.alternative_types
module
ase2sprkkr.common.configuration
module
ase2sprkkr.common.configuration_containers
module
ase2sprkkr.common.configuration_definitions
module
ase2sprkkr.common.container_definitions
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.misc
module
ase2sprkkr.common.no_output
module
ase2sprkkr.common.options
module
ase2sprkkr.common.process_output_reader
module
ase2sprkkr.common.repeated_configuration_containers
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.config
module
ase2sprkkr.input_parameters
module
ase2sprkkr.input_parameters.definitions
module
ase2sprkkr.input_parameters.definitions.arpes
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.default
module
ase2sprkkr.outputs.readers.scf
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.global_system_parameter
module
ase2sprkkr.potentials.definitions.sections.lattice
module
ase2sprkkr.potentials.definitions.sections.mesh_information
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_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.occupations
module
ase2sprkkr.sprkkr.radial
module
ase2sprkkr.sprkkr.radial_meshes
module
ase2sprkkr.sprkkr.reference_systems
module
ase2sprkkr.sprkkr.sites
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_sprkkr_atoms
module
ase2sprkkr.sprkkr.test.test_sysfile
module
ase2sprkkr.tools
module
ase2sprkkr.tools.ase2sprkkr
module
ase2sprkkr.tools.commands
module
ase2sprkkr.tools.commands.plot
module
ase2sprkkr.tools.commands.run
module
ase2sprkkr.tools.commands.show_structure
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)
assertAlmostEqual() (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.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.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() (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)
assertNone() (ase2sprkkr.potentials.test.test_custom_section.TestCustomSection method)
assertNotValid() (ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
assertParse() (ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters 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.occupations.Occupation method)
atomic_types (ase2sprkkr.sprkkr.sites.Site 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)
atoms (ase2sprkkr.asr.relax.Result property)
(ase2sprkkr.outputs.task_result.TaskResult property)
(ase2sprkkr.potentials.potentials.Potential property)
(ase2sprkkr.sprkkr.calculator.SPRKKR 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
auto_range() (in module ase2sprkkr.visualise.plot)
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)
BaseConfigurationContainer (class in ase2sprkkr.common.configuration_containers)
BaseDefinition (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)
Bool (class in ase2sprkkr.common.grammar_types.basic)
boolean (in module ase2sprkkr.common.grammar_types.basic)
bravais_number (ase2sprkkr.physics.lattice_data.LatticeData property)
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)
BSFDefinition (class in ase2sprkkr.output_files.definitions.bsf)
BSFOutputFile (class in ase2sprkkr.output_files.definitions.bsf)
bt (ase2sprkkr.sprkkr.radial.RadialPotential property)
BuildTest (class in ase2sprkkr.sprkkr.test.test_build)
bz_vertices() (in module ase2sprkkr.asr.fermisurface)
bz_with_band_extremums() (in module ase2sprkkr.asr.gs)
C
c (ase2sprkkr.asr.relax.Result property)
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)
cache() (in module ase2sprkkr.common.decorators)
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.sprkkr.test.test_arpes.CalculatorTest class method)
(ase2sprkkr.sprkkr.test.test_calculator.CalculatorTest 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)
CalculatorTest (class in ase2sprkkr.sprkkr.test.test_arpes)
(class in ase2sprkkr.sprkkr.test.test_calculator)
can_be_repeated (ase2sprkkr.common.configuration_definitions.BaseDefinition attribute)
(ase2sprkkr.common.value_definitions.ValueDefinition property)
cancel_sites_symmetry() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
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.sites.Site property)
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_git() (in module ase2sprkkr.asr.core.cli)
check_key_value() (in module ase2sprkkr.asr.setinfo)
check_soc() (in module ase2sprkkr.asr.emasses)
check_symmetry() (in module ase2sprkkr.ase.pbc)
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_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)
CommonTest (class in ase2sprkkr.common.test.test_common)
(class in ase2sprkkr.tools.test.test_tools)
compare() (in module ase2sprkkr.asr.database.duplicates)
compare_numpy_values() (in module ase2sprkkr.common.grammar_types.grammar_type)
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)
compute_spacegroup_info() (ase2sprkkr.bindings.spglib.SpacegroupInfo static method)
Configuration (class in ase2sprkkr.common.configuration)
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.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.grammar_type.GrammarType method)
(ase2sprkkr.common.grammar_types.grammar_type.TypedGrammarType 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.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.sprkkr_atoms.SPRKKRAtoms 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.input_parameters.input_parameters.InputParameters class 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_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.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)
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_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.value_definitions.ValueDefinition method)
data_to_dict() (in module ase2sprkkr.asr.core.results)
dataset (ase2sprkkr.bindings.spglib.SpacegroupInfo property)
datatype (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.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.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.basic.BaseRealWithUnits 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.Flag attribute)
(ase2sprkkr.common.grammar_types.basic.IntBool attribute)
(ase2sprkkr.common.grammar_types.basic.Integer attribute)
(ase2sprkkr.common.grammar_types.basic.Number attribute)
(ase2sprkkr.common.grammar_types.basic.Unsigned attribute)
(ase2sprkkr.common.grammar_types.data.RestOfTheFile attribute)
(ase2sprkkr.common.grammar_types.grammar_type.TypedGrammarType attribute)
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)
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_mpi_runner() (ase2sprkkr.input_parameters.input_parameters.InputParameters class method)
default_parameters (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator attribute)
default_parameters() (ase2sprkkr.input_parameters.input_parameters.InputParameters class method)
default_sprkkr_executable_suffix (ase2sprkkr.input_parameters.input_parameters.InputParameters attribute)
default_value (ase2sprkkr.common.grammar_types.grammar_type.GrammarType attribute)
(ase2sprkkr.common.options.Option property)
DefaultOutputReader (class in ase2sprkkr.outputs.readers.default)
DefaultProcess (class in ase2sprkkr.outputs.readers.default)
DefaultResult (class in ase2sprkkr.outputs.readers.default)
definition (ase2sprkkr.common.configuration_containers.BaseConfigurationContainer property)
(ase2sprkkr.common.configuration_containers.Section property)
definition_from_dict() (ase2sprkkr.common.container_definitions.ConfigurationRootDefinition class method)
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.potentials.definitions.sections.occupation.OccupationSectionDefinition method)
(ase2sprkkr.potentials.potential_definitions.ASEArraySectionDefinition method)
(ase2sprkkr.potentials.potential_definitions.PotSectionDefinition method)
describe_entries() (in module ase2sprkkr.asr.database.browser)
describe_entry() (in module ase2sprkkr.asr.database.browser)
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_first_item() (in module ase2sprkkr.common.misc)
dict_from_parsed() (in module ase2sprkkr.common.container_definitions)
dict_to_list() (in module ase2sprkkr.asr.database.browser)
DictAdaptor (class in ase2sprkkr.common.configuration_containers)
DictEncoder (class in ase2sprkkr.asr.core.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)
directory (ase2sprkkr.outputs.task_result.KkrProcess attribute)
Directory (class in ase2sprkkr.common.directory)
dirname (ase2sprkkr.sprkkr.test.test_arpes.CalculatorTest attribute)
(ase2sprkkr.sprkkr.test.test_calculator.CalculatorTest attribute)
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 (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_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)
down (ase2sprkkr.sprkkr.radial.RadialPotential property)
Dummy (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)
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 attribute)
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.bindings.spglib.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)
executable_params() (ase2sprkkr.input_parameters.input_parameters.InputParameters method)
executable_suffix (ase2sprkkr.sprkkr.calculator.SPRKKR attribute)
ExponentialMesh (class in ase2sprkkr.sprkkr.radial_meshes)
extend() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
extract_hash_from_file() (in module ase2sprkkr.asr.core.cli)
extract_recipe_from_filename() (in module ase2sprkkr.asr.database.browser)
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_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)
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_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)
fit() (in module ase2sprkkr.asr.emasses)
fixed_density() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator method)
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.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.grammar_type.GrammarType method)
formated_name (ase2sprkkr.common.value_definitions.ValueDefinition 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.bindings.spglib.SpacegroupInfo static 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.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_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)
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)
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.repeated_configuration_containers.RepeatedConfigurationContainer 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_atomic_polarization_phase() (in module ase2sprkkr.asr.formalpolarization)
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_config_dir() (in module ase2sprkkr.asr.core.cli)
get_coords() (in module ase2sprkkr.asr.chc)
get_dE_alpha() (in module ase2sprkkr.asr.fere)
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_name() (in module ase2sprkkr.asr.emasses)
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.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_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_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.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)
GrammarTest (class in ase2sprkkr.common.test.test_grammar_types)
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_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_value (ase2sprkkr.common.grammar_types.basic.BasicSeparator attribute)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType attribute)
help() (ase2sprkkr.common.configuration.Configuration method)
hform (ase2sprkkr.asr.convex_hull.Result property)
hof() (in module ase2sprkkr.asr.convex_hull)
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)
ignore_signal() (in module ase2sprkkr.common.subprocess)
Ignored (class in ase2sprkkr.common.configuration_definitions)
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)
index() (ase2sprkkr.sprkkr.sites.Site 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)
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.sprkkr.calculator.SPRKKR property)
(in module ase2sprkkr.input_parameters.definitions.arpes)
(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.phagen)
(in module ase2sprkkr.input_parameters.definitions.scf)
InputParameters (class in ase2sprkkr.input_parameters.input_parameters)
InputParametersDefinition (class in ase2sprkkr.input_parameters.input_parameters_definitions)
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)
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 static method)
intersection() (in module ase2sprkkr.asr.defectformation)
intersects() (ase2sprkkr.asr.chc.Line method)
irr_l (ase2sprkkr.asr.phonopy.Result 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)
is_equivalent_to() (ase2sprkkr.common.unique_values.UniqueValuesMapping method)
is_generated (ase2sprkkr.common.generated_configuration_definitions.BaseGeneratedValueDefinition attribute)
(ase2sprkkr.common.value_definitions.ValueDefinition attribute)
is_hidden (ase2sprkkr.common.configuration_definitions.RealItemDefinition attribute)
(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_a_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_relax_done() (in module ase2sprkkr.asr.relax)
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)
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.atomic_types.AtomicType method)
(ase2sprkkr.sprkkr.sites.Site method)
item_hook() (ase2sprkkr.common.configuration_definitions.Switch method)
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)
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)
iterations (ase2sprkkr.outputs.readers.scf.ScfResult property)
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_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)
LeanIntermediate (class in ase2sprkkr.asr.chc)
len_of_unique() (ase2sprkkr.common.unique_values.UniqueValuesMapping method)
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)
load_data() (in module ase2sprkkr.asr.fere)
log() (ase2sprkkr.asr.relax.myBFGS 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.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)
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)
MergeDictAdaptor (class in ase2sprkkr.common.container_definitions)
mesh (ase2sprkkr.sprkkr.radial.RadialValue property)
(ase2sprkkr.sprkkr.sites.Site property)
Mesh (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)
module
ase2sprkkr
ase2sprkkr.ase
ase2sprkkr.ase.build
ase2sprkkr.ase.io
ase2sprkkr.ase.pbc
ase2sprkkr.ase.register
ase2sprkkr.ase.symbols
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.spglib
ase2sprkkr.bindings.xband
ase2sprkkr.bindings.xband.spheres
ase2sprkkr.bindings.xband.symmetry
ase2sprkkr.common
ase2sprkkr.common.alternative_types
ase2sprkkr.common.configuration
ase2sprkkr.common.configuration_containers
ase2sprkkr.common.configuration_definitions
ase2sprkkr.common.container_definitions
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.misc
ase2sprkkr.common.no_output
ase2sprkkr.common.options
ase2sprkkr.common.process_output_reader
ase2sprkkr.common.repeated_configuration_containers
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.config
ase2sprkkr.input_parameters
ase2sprkkr.input_parameters.definitions
ase2sprkkr.input_parameters.definitions.arpes
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.default
ase2sprkkr.outputs.readers.scf
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.global_system_parameter
ase2sprkkr.potentials.definitions.sections.lattice
ase2sprkkr.potentials.definitions.sections.mesh_information
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_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.occupations
ase2sprkkr.sprkkr.radial
ase2sprkkr.sprkkr.radial_meshes
ase2sprkkr.sprkkr.reference_systems
ase2sprkkr.sprkkr.sites
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_sprkkr_atoms
ase2sprkkr.sprkkr.test.test_sysfile
ase2sprkkr.tools
ase2sprkkr.tools.ase2sprkkr
ase2sprkkr.tools.commands
ase2sprkkr.tools.commands.plot
ase2sprkkr.tools.commands.run
ase2sprkkr.tools.commands.show_structure
ase2sprkkr.tools.shared
ase2sprkkr.tools.test
ase2sprkkr.tools.test.init_tests
ase2sprkkr.tools.test.test_tools
ase2sprkkr.version
ase2sprkkr.visualise
ase2sprkkr.visualise.plot
MP_interpolate() (in module ase2sprkkr.asr.hse)
mpi (ase2sprkkr.sprkkr.calculator.SPRKKR attribute)
mpi_runner() (ase2sprkkr.input_parameters.input_parameters.InputParameters method)
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_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)
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.readers.scf.ScfResult method)
njit() (in module ase2sprkkr.common.misc)
NoGapError
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)
nspins (ase2sprkkr.asr.magstate.Result property)
Number (class in ase2sprkkr.common.grammar_types.basic)
number() (ase2sprkkr.bindings.spglib.SpacegroupInfo method)
number_of_columns() (ase2sprkkr.common.grammar_types.arrays.Table method)
numpy_index() (in module ase2sprkkr.common.misc)
numpy_type (ase2sprkkr.common.grammar_types.arrays.Table property)
(ase2sprkkr.common.grammar_types.basic.BaseRealWithUnits 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.Real attribute)
(ase2sprkkr.common.grammar_types.basic.Unsigned attribute)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType attribute)
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)
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)
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_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.potentials.custom_potential_section.CustomSectionToken method)
parser() (in module ase2sprkkr.tools.commands.plot)
(in module ase2sprkkr.tools.commands.run)
(in module ase2sprkkr.tools.commands.show_structure)
patch_package() (in module ase2sprkkr.common.init_tests)
path (ase2sprkkr.asr.phonons.Result property)
(ase2sprkkr.asr.phonopy.Result property)
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)
possibly_equivalent_sites() (in module ase2sprkkr.bindings.spglib)
postfix (ase2sprkkr.common.grammar_types.grammar_type.GrammarType attribute)
potential (ase2sprkkr.outputs.readers.scf.ScfResult property)
(ase2sprkkr.sprkkr.calculator.SPRKKR property)
(ase2sprkkr.sprkkr.sites.Site 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)
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)
primary_atomic_type (ase2sprkkr.sprkkr.occupations.Occupation property)
primary_symbol (ase2sprkkr.sprkkr.occupations.Occupation property)
(ase2sprkkr.sprkkr.sites.Site property)
print() (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
(in module ase2sprkkr.asr.bader)
print_output (ase2sprkkr.sprkkr.test.test_arpes.CalculatorTest attribute)
(ase2sprkkr.sprkkr.test.test_calculator.CalculatorTest attribute)
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)
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)
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)
reactant_content (ase2sprkkr.asr.chc.Intermediate property)
read() (ase2sprkkr.asr.test.mocks.gpaw.calculator.ASRCalculator 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.default.DefaultProcess attribute)
(ase2sprkkr.outputs.readers.scf.ScfProcess attribute)
ReadIoData (class in ase2sprkkr.sprkkr.io_data)
readline() (ase2sprkkr.common.process_output_reader.AsyncioFileReader method)
readuntil() (ase2sprkkr.common.process_output_reader.AsyncioFileReader method)
Real (class in ase2sprkkr.common.grammar_types.basic)
real (in module ase2sprkkr.common.grammar_types.basic)
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.bindings.spglib.SpacegroupInfo method)
recursive_update() (in module ase2sprkkr.asr.core.utils)
Reference (class in ase2sprkkr.asr.chc)
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)
relax() (in module ase2sprkkr.asr.relax)
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_class (ase2sprkkr.common.container_definitions.ContainerDefinition attribute)
(ase2sprkkr.potentials.definitions.sections.charge.ChargeSectionDefinition attribute)
(ase2sprkkr.potentials.definitions.sections.potential.PotentialSectionDefinition attribute)
RepeatedConfigurationContainer (class in ase2sprkkr.common.repeated_configuration_containers)
RepeatedConfigurationSection (class in ase2sprkkr.sprkkr.configuration)
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)
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)
reset_sprkkr_potential() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms 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)
result() (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.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.default.DefaultProcess attribute)
(ase2sprkkr.outputs.readers.scf.ScfProcess attribute)
(ase2sprkkr.potentials.definitions.sections.charge.ChargeSectionDefinition attribute)
(ase2sprkkr.potentials.definitions.sections.global_system_parameter.GlobalSystemParameterDefinition attribute)
(ase2sprkkr.potentials.definitions.sections.lattice.LatticeSectionDefinition attribute)
(ase2sprkkr.potentials.definitions.sections.mesh_information.MeshInformationSectionDefinition 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)
rmt (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh property)
RootConfigurationContainer (class in ase2sprkkr.common.configuration_containers)
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.plot)
(in module ase2sprkkr.tools.commands.run)
(in module ase2sprkkr.tools.commands.show_structure)
run_command() (in module ase2sprkkr.asr.core.cli)
run_process() (ase2sprkkr.input_parameters.input_parameters.InputParameters method)
run_sprkkr() (ase2sprkkr.sprkkr.test.test_arpes.CalculatorTest method)
(ase2sprkkr.sprkkr.test.test_calculator.CalculatorTest method)
run_subprocess() (ase2sprkkr.common.process_output_reader.ProcessOutputReader method)
run_xband() (ase2sprkkr.sprkkr.calculator.SPRKKR method)
runAsync() (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)
section (in module ase2sprkkr.potentials.definitions.sections.charge)
(in module ase2sprkkr.potentials.definitions.sections.global_system_parameter)
(in module ase2sprkkr.potentials.definitions.sections.lattice)
(in module ase2sprkkr.potentials.definitions.sections.mesh_information)
(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)
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_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_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.NumpyViewDefinition method)
setUp() (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)
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 (class in ase2sprkkr.sprkkr.sites)
(class in ase2sprkkr.sprkkr.sprkkr_grammar_types)
site_type_index() (ase2sprkkr.output_files.definitions.CommonOutputFile method)
(ase2sprkkr.output_files.output_files.CommonOutputFile method)
sites (ase2sprkkr.sprkkr.io_data.WriteIoData property)
(ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms property)
SITES (in module ase2sprkkr.input_parameters.definitions.sections)
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)
SitesTest (class in ase2sprkkr.sprkkr.test.test_sites)
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)
SpacegroupInfo (class in ase2sprkkr.bindings.spglib)
spc (ase2sprkkr.outputs.readers.arpes.ArpesResult property)
spc_filename (ase2sprkkr.outputs.readers.arpes.ArpesResult property)
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)
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)
SPRKKRAtomsTest (class in ase2sprkkr.sprkkr.test.test_sprkkr_atoms)
stack() (in module ase2sprkkr.ase.build)
(in module ase2sprkkr.sprkkr.build)
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)
SuspiciousValueWarning
Switch (class in ase2sprkkr.common.configuration_definitions)
switch() (in module ase2sprkkr.common.configuration_definitions)
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.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)
SysfileTest (class in ase2sprkkr.sprkkr.test.test_sysfile)
T
Table (class in ase2sprkkr.common.grammar_types.arrays)
table() (in module ase2sprkkr.asr.database.browser)
TASK() (in module ase2sprkkr.input_parameters.definitions.sections)
task_definition() (ase2sprkkr.input_parameters.input_parameters.InputParameters class method)
task_name (ase2sprkkr.input_parameters.input_parameters.InputParameters property)
TaskResult (class in ase2sprkkr.outputs.task_result)
TAU (in module ase2sprkkr.input_parameters.definitions.sections)
TauSection (class in ase2sprkkr.input_parameters.definitions.sections)
test (class in ase2sprkkr.sprkkr.test.test_occupation)
test() (ase2sprkkr.potentials.test.test_2D.Test2DPotential method)
(ase2sprkkr.sprkkr.test.test_build.BuildTest method)
(ase2sprkkr.sprkkr.test.test_occupation.test method)
(ase2sprkkr.sprkkr.test.test_sysfile.SysfileTest method)
(ase2sprkkr.tools.test.test_tools.CommonTest method)
Test2DPotential (class in ase2sprkkr.potentials.test.test_2D)
test_2D() (ase2sprkkr.potentials.test.test_potential.TestPotential method)
(ase2sprkkr.sprkkr.test.test_calculator.CalculatorTest 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.CommonTest method)
test_atoms() (ase2sprkkr.sprkkr.test.test_sprkkr_atoms.SPRKKRAtomsTest 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.CommonTest method)
test_calculator() (ase2sprkkr.sprkkr.test.test_calculator.CalculatorTest method)
test_common() (ase2sprkkr.common.test.test_common.CommonTest method)
test_convex_hull() (in module ase2sprkkr.asr.test.test_convex_hull)
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_examples() (ase2sprkkr.potentials.test.test_potential.TestPotential method)
test_extend() (ase2sprkkr.sprkkr.test.test_sprkkr_atoms.SPRKKRAtomsTest 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_the_same_value() (ase2sprkkr.common.test.test_grammar_types.GrammarTest method)
test_lattice() (ase2sprkkr.potentials.test.test_structure.TestStructure method)
test_material() (in module ase2sprkkr.asr.test.fixtures)
test_numbered_array() (ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
test_numpy_array() (ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
test_occupancy() (ase2sprkkr.sprkkr.test.test_sites.SitesTest method)
(ase2sprkkr.sprkkr.test.test_sprkkr_atoms.SPRKKRAtomsTest 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.CalculatorTest 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.SitesTest 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.CalculatorTest method)
(ase2sprkkr.sprkkr.test.test_calculator.CalculatorTest 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_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.SPRKKRAtomsTest method)
test_types() (ase2sprkkr.common.test.test_grammar_types.GrammarTest method)
test_vacuum() (ase2sprkkr.sprkkr.test.test_sites.SitesTest method)
test_write_condition() (ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
TestCase (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)
TestCustomSection (class in ase2sprkkr.potentials.test.test_custom_section)
TestDefinitions (class in ase2sprkkr.input_parameters.test.test_definitions)
TestInputParameters (class in ase2sprkkr.input_parameters.test.test_input_parameters)
TestOutput (class in ase2sprkkr.output_files.test.test_files)
(class in ase2sprkkr.outputs.test.test_output)
TestPotential (class in ase2sprkkr.potentials.test.test_potential)
TestStructure (class in ase2sprkkr.potentials.test.test_structure)
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)
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.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)
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.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.Bool attribute)
(ase2sprkkr.common.grammar_types.basic.Date attribute)
(ase2sprkkr.common.grammar_types.basic.IntBool 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)
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.Site method)
update_rmsd() (in module ase2sprkkr.asr.database.rmsd)
used_in_definition() (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
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_containers.ConfigurationContainer method)
(ase2sprkkr.common.container_definitions.ContainerDefinition method)
(ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)
(ase2sprkkr.common.options.Dummy method)
(ase2sprkkr.common.options.Option method)
(ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method)
(ase2sprkkr.common.value_definitions.ValueDefinition method)
(ase2sprkkr.potentials.definitions.sections.lattice.LatticeSectionDefinition method)
(ase2sprkkr.potentials.definitions.sections.reference_system.ReferenceSystemSectionDefinition method)
validate_warning() (ase2sprkkr.common.configuration_definitions.RealItemDefinition method)
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)
values (ase2sprkkr.common.container_definitions.SectionDefinition property)
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)
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_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
xband_data() (ase2sprkkr.physics.lattice_data.Pearson method)
Y
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)
zr (ase2sprkkr.sprkkr.radial.RadialPotential property)