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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__init__() (ase2sprkkr.bindings.es_finder.EmptySpheresResult method)
(ase2sprkkr.bindings.spglib.SpacegroupInfo method)
(ase2sprkkr.common.configuration.Configuration 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.ConfigurationRootDefinition method)
(ase2sprkkr.common.configuration_definitions.ContainerDefinition method)
(ase2sprkkr.common.configuration_definitions.MergeDictAdaptor method)
(ase2sprkkr.common.configuration_definitions.SectionDefinition method)
(ase2sprkkr.common.configuration_definitions.ValueDefinition method)
(ase2sprkkr.common.decorators.cached_class_property method)
(ase2sprkkr.common.decorators.class_property method)
(ase2sprkkr.common.directory.Directory method)
(ase2sprkkr.common.grammar.White method)
(ase2sprkkr.common.grammar_types.Array method)
(ase2sprkkr.common.grammar_types.BaseMixed method)
(ase2sprkkr.common.grammar_types.BaseRealWithUnits method)
(ase2sprkkr.common.grammar_types.BaseString method)
(ase2sprkkr.common.grammar_types.Bool method)
(ase2sprkkr.common.grammar_types.Complex method)
(ase2sprkkr.common.grammar_types.Date method)
(ase2sprkkr.common.grammar_types.Energy method)
(ase2sprkkr.common.grammar_types.Flag method)
(ase2sprkkr.common.grammar_types.GrammarType method)
(ase2sprkkr.common.grammar_types.Integer method)
(ase2sprkkr.common.grammar_types.Keyword method)
(ase2sprkkr.common.grammar_types.LineString method)
(ase2sprkkr.common.grammar_types.Mixed method)
(ase2sprkkr.common.grammar_types.Number method)
(ase2sprkkr.common.grammar_types.ObjectNumber method)
(ase2sprkkr.common.grammar_types.PotMixed method)
(ase2sprkkr.common.grammar_types.QString method)
(ase2sprkkr.common.grammar_types.Range method)
(ase2sprkkr.common.grammar_types.Real method)
(ase2sprkkr.common.grammar_types.RealWithUnits method)
(ase2sprkkr.common.grammar_types.Separator method)
(ase2sprkkr.common.grammar_types.Sequence method)
(ase2sprkkr.common.grammar_types.SetOf method)
(ase2sprkkr.common.grammar_types.String method)
(ase2sprkkr.common.grammar_types.Table method)
(ase2sprkkr.common.grammar_types.TypedGrammarType method)
(ase2sprkkr.common.grammar_types.Unsigned method)
(ase2sprkkr.common.init_tests.TestCase method)
(ase2sprkkr.common.misc.OrderedDict method)
(ase2sprkkr.common.no_output.NoOutput method)
(ase2sprkkr.common.options.CustomOption method)
(ase2sprkkr.common.options.DangerousValue method)
(ase2sprkkr.common.options.Option method)
(ase2sprkkr.common.process_output_reader.AsyncioFileReader method)
(ase2sprkkr.common.process_output_reader.BaseProcessOutputReader 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.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.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.default.DefaultOutputReader method)
(ase2sprkkr.outputs.readers.default.DefaultResult method)
(ase2sprkkr.outputs.readers.scf.RealOrStars method)
(ase2sprkkr.outputs.readers.scf.ScfOutputReader method)
(ase2sprkkr.outputs.readers.scf.ScfResult method)
(ase2sprkkr.outputs.task_result.OutputReader 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.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.reference_system.ReferenceSystemSection method)
(ase2sprkkr.potentials.definitions.sections.reference_system.ReferenceSystemSectionDefinition 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.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.io_data.BaseIoData method)
(ase2sprkkr.sprkkr.io_data.ReadIoData method)
(ase2sprkkr.sprkkr.io_data.WriteIoData method)
(ase2sprkkr.sprkkr.occupations.Occupation 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_build.BuildTest method)
(ase2sprkkr.sprkkr.test.test_calculator.CalculatorTest 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)
_abc_impl (ase2sprkkr.common.grammar.White attribute)
(ase2sprkkr.potentials.custom_potential_section.CustomSectionToken attribute)
(ase2sprkkr.sprkkr.calculator.SPRKKR attribute)
_add() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
_advance_counter() (ase2sprkkr.sprkkr.calculator.SPRKKR method)
_asdict() (ase2sprkkr.bindings.es_finder.EmptySpheresResult method)
_calc_args (ase2sprkkr.sprkkr.test.test_calculator.CalculatorTest attribute)
_check_array_access() (ase2sprkkr.common.options.Option method)
_check_n_electrons() (ase2sprkkr.sprkkr.atomic_types.AtomicType method)
_clear_cache() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method)
_clear_symbol_cache() (ase2sprkkr.sprkkr.atomic_types.AtomicType method)
_container (ase2sprkkr.common.configuration.Configuration attribute)
_copy_args (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.ValueDefinition attribute)
_counter (ase2sprkkr.potentials.potential_definitions.Separator attribute)
_create_dangerous_value() (ase2sprkkr.common.options.Option 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.potential_sections.ASEArraySection method)
(ase2sprkkr.potentials.potential_sections.PotentialSection method)
_description (ase2sprkkr.common.configuration_definitions.BaseDefinition attribute)
_description_indentation (ase2sprkkr.common.configuration_definitions.BaseDefinition attribute)
_dict_from_named_values() (ase2sprkkr.common.configuration_definitions.ContainerDefinition static method)
_field_defaults (ase2sprkkr.bindings.es_finder.EmptySpheresResult attribute)
_fields (ase2sprkkr.bindings.es_finder.EmptySpheresResult attribute)
_find_key() (ase2sprkkr.sprkkr.occupations.Occupation method)
_find_value() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.options.Option method)
_first_section_has_to_be_first() (ase2sprkkr.common.configuration_definitions.ContainerDefinition method)
_generic_info() (ase2sprkkr.common.configuration_definitions.SectionDefinition method)
(ase2sprkkr.common.configuration_definitions.ValueDefinition method)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition method)
(ase2sprkkr.potentials.potential_definitions.PotentialDefinition method)
_get() (ase2sprkkr.sprkkr.calculator.FilenameTemplator method)
_get_copy_args() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
(ase2sprkkr.common.configuration_definitions.ValueDefinition method)
_get_member() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
_get_path() (ase2sprkkr.common.configuration.Configuration method)
_get_root_container() (ase2sprkkr.common.configuration.Configuration method)
_getitem() (ase2sprkkr.common.options.Option method)
_grammar (ase2sprkkr.common.grammar_types.Bool attribute)
(ase2sprkkr.common.grammar_types.Date attribute)
(ase2sprkkr.common.grammar_types.Flag attribute)
(ase2sprkkr.common.grammar_types.Integer attribute)
(ase2sprkkr.common.grammar_types.LineString attribute)
(ase2sprkkr.common.grammar_types.QString attribute)
(ase2sprkkr.common.grammar_types.Real attribute)
(ase2sprkkr.common.grammar_types.Separator attribute)
(ase2sprkkr.common.grammar_types.String attribute)
(ase2sprkkr.common.grammar_types.Unsigned attribute)
(ase2sprkkr.outputs.readers.scf.RealOrStars attribute)
(ase2sprkkr.potentials.custom_potential_section.SectionString attribute)
_grammar() (ase2sprkkr.common.configuration_definitions.ConfigurationRootDefinition method)
(ase2sprkkr.common.configuration_definitions.ContainerDefinition method)
(ase2sprkkr.common.configuration_definitions.ValueDefinition method)
(ase2sprkkr.common.grammar_types.BaseMixed method)
(ase2sprkkr.common.grammar_types.BaseRealWithUnits method)
(ase2sprkkr.common.grammar_types.Sequence method)
(ase2sprkkr.common.grammar_types.Table method)
_grammar_name() (ase2sprkkr.common.grammar_types.Complex method)
(ase2sprkkr.common.grammar_types.Separator method)
_grammar_units() (ase2sprkkr.common.grammar_types.BaseRealWithUnits method)
_info (ase2sprkkr.common.configuration_definitions.BaseDefinition 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)
_initialize() (ase2sprkkr.common.grammar_types.Mixed class method)
(ase2sprkkr.common.grammar_types.PotMixed class method)
_interactive_member_name() (ase2sprkkr.common.configuration_containers.ConfigurationContainer static method)
_make() (ase2sprkkr.bindings.es_finder.EmptySpheresResult class method)
_mendeleev_module (ase2sprkkr.sprkkr.atomic_types.AtomicType attribute)
_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)
_post_set() (ase2sprkkr.common.options.Option method)
_replace() (ase2sprkkr.bindings.es_finder.EmptySpheresResult method)
_save_to_file() (ase2sprkkr.common.configuration_containers.BaseSection method)
(ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.configuration_containers.RootConfigurationContainer method)
(ase2sprkkr.common.options.Option method)
_sections() (in module ase2sprkkr.potentials.definitions.sections)
_set_convert_action() (ase2sprkkr.common.grammar_types.Array method)
_set_from_atoms (ase2sprkkr.sprkkr.configuration.ConfigurationValueDefinition property)
_set_from_atoms() (ase2sprkkr.potentials.custom_potential_section.CustomPotentialSection method)
(ase2sprkkr.potentials.definitions.sections.global_system_parameter.GlobalSystemParameter method)
(ase2sprkkr.potentials.definitions.sections.lattice.LatticeSection method)
(ase2sprkkr.potentials.definitions.sections.occupation.OccupationSection method)
(ase2sprkkr.potentials.definitions.sections.reference_system.ReferenceSystemSection method)
(ase2sprkkr.potentials.definitions.sections.sites.SitesSection method)
(ase2sprkkr.potentials.potential_sections.ASEArraySection method)
(ase2sprkkr.potentials.potential_sections.PotentialSection 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.Array method)
(ase2sprkkr.common.grammar_types.Bool method)
(ase2sprkkr.common.grammar_types.Complex method)
(ase2sprkkr.common.grammar_types.Date method)
(ase2sprkkr.common.grammar_types.GrammarType method)
(ase2sprkkr.common.grammar_types.PotMixed method)
(ase2sprkkr.common.grammar_types.Separator method)
(ase2sprkkr.common.grammar_types.Sequence method)
(ase2sprkkr.common.grammar_types.Table method)
_test_types() (ase2sprkkr.common.test.test_grammar_types.GrammarTest method)
_tuple_with_my_name() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
(ase2sprkkr.common.configuration_definitions.ConfigurationRootDefinition method)
_unpack_value() (ase2sprkkr.common.options.Option method)
_update_atoms() (ase2sprkkr.potentials.custom_potential_section.CustomPotentialSection method)
(ase2sprkkr.potentials.definitions.sections.lattice.LatticeSection method)
(ase2sprkkr.potentials.definitions.sections.occupation.OccupationSection method)
(ase2sprkkr.potentials.definitions.sections.sites.SitesSection method)
(ase2sprkkr.potentials.potential_sections.ASEArraySection method)
(ase2sprkkr.potentials.potential_sections.PotentialSection method)
(ase2sprkkr.potentials.potential_sections.UniqueListSection method)
(ase2sprkkr.sprkkr.occupations.Occupation method)
_validate() (ase2sprkkr.common.grammar_types.Array method)
(ase2sprkkr.common.grammar_types.BaseMixed method)
(ase2sprkkr.common.grammar_types.BaseRealWithUnits method)
(ase2sprkkr.common.grammar_types.BaseString method)
(ase2sprkkr.common.grammar_types.Complex method)
(ase2sprkkr.common.grammar_types.Flag method)
(ase2sprkkr.common.grammar_types.GrammarType method)
(ase2sprkkr.common.grammar_types.Keyword method)
(ase2sprkkr.common.grammar_types.Number method)
(ase2sprkkr.common.grammar_types.ObjectNumber method)
(ase2sprkkr.common.grammar_types.Separator method)
(ase2sprkkr.common.grammar_types.Sequence method)
(ase2sprkkr.common.grammar_types.Table method)
(ase2sprkkr.common.grammar_types.TypedGrammarType method)
(ase2sprkkr.common.grammar_types.Unsigned 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.GrammarType method)
_values_grammar() (ase2sprkkr.common.configuration_definitions.ContainerDefinition method)
A
add() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.sprkkr.occupations.Occupation method)
add_called_class_as_argument() (in module ase2sprkkr.common.decorators)
add_empty_spheres() (in module ase2sprkkr.bindings.es_finder)
add_excluded_names_condition() (in module ase2sprkkr.common.configuration_definitions)
add_region() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
add_to_signature() (in module ase2sprkkr.common.decorators)
addConditionEx() (in module ase2sprkkr.common.grammar)
additional_data_description() (ase2sprkkr.common.configuration_definitions.ContainerDefinition method)
(ase2sprkkr.common.configuration_definitions.ValueDefinition method)
additional_description() (ase2sprkkr.common.grammar_types.GrammarType method)
(ase2sprkkr.common.grammar_types.Keyword method)
addParseActionEx() (in module ase2sprkkr.common.grammar)
all_member_names() (ase2sprkkr.common.configuration_definitions.ContainerDefinition method)
allowed_types (ase2sprkkr.common.grammar_types.BaseString attribute)
(ase2sprkkr.common.grammar_types.Bool attribute)
(ase2sprkkr.common.grammar_types.Date attribute)
(ase2sprkkr.common.grammar_types.Flag attribute)
(ase2sprkkr.common.grammar_types.Integer attribute)
(ase2sprkkr.common.grammar_types.LineString attribute)
(ase2sprkkr.common.grammar_types.Number attribute)
(ase2sprkkr.common.grammar_types.Real attribute)
(ase2sprkkr.common.grammar_types.TypedGrammarType attribute)
(in module ase2sprkkr.common.alternative_types)
alternative_names (ase2sprkkr.common.configuration_definitions.BaseDefinition attribute)
aperiodic_times() (in module ase2sprkkr.ase.build)
apply_on_atoms() (ase2sprkkr.sprkkr.io_data.ReadIoData method)
are_equivalent() (ase2sprkkr.common.unique_values.UniqueValuesMapping static method)
are_sites_inited() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
Array (class in ase2sprkkr.common.grammar_types)
as_dict (ase2sprkkr.sprkkr.occupations.Occupation property)
as_dict() (ase2sprkkr.common.configuration.Configuration method)
(ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.options.Option method)
as_integer() (in module ase2sprkkr.common.misc)
ase2sprkkr
module
ase2sprkkr.ase
module
ase2sprkkr.ase.build
module
ase2sprkkr.ase.pbc
module
ase2sprkkr.ase.symbols
module
ase2sprkkr.ase.visualise
module
ase2sprkkr.bindings
module
ase2sprkkr.bindings.es_finder
module
ase2sprkkr.bindings.spglib
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.decorators
module
ase2sprkkr.common.directory
module
ase2sprkkr.common.doc
module
ase2sprkkr.common.formats
module
ase2sprkkr.common.grammar
module
ase2sprkkr.common.grammar_types
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.test
module
ase2sprkkr.common.test.init_tests
module
ase2sprkkr.common.test.test_common
module
ase2sprkkr.common.test.test_grammar_types
module
ase2sprkkr.common.unique_values
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.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.outputs
module
ase2sprkkr.outputs.output_definitions
module
ase2sprkkr.outputs.readers
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.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.reference_system
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_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_build
module
ase2sprkkr.sprkkr.test.test_calculator
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.a2s_visualise_in_struct
module
ase2sprkkr.tools.test
module
ase2sprkkr.tools.test.init_tests
module
ase2sprkkr.tools.test.test_tools
module
ase2sprkkr.version
module
ASEArraySection (class in ase2sprkkr.potentials.potential_sections)
ASEArraySectionDefinition (class in ase2sprkkr.potentials.potential_definitions)
assertAlmostEqual() (ase2sprkkr.common.init_tests.TestCase method)
(ase2sprkkr.common.test.init_tests.TestCase method)
(ase2sprkkr.input_parameters.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.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.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)
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)
AtomicType (class in ase2sprkkr.sprkkr.atomic_types)
(class in ase2sprkkr.sprkkr.sprkkr_grammar_types)
atoms (ase2sprkkr.outputs.task_result.TaskResult property)
(ase2sprkkr.potentials.potentials.Potential property)
(ase2sprkkr.sprkkr.calculator.SPRKKR property)
atoms_conf_type (ase2sprkkr.outputs.readers.scf.ScfOutputReader attribute)
AtomsRegion (class in ase2sprkkr.sprkkr.atoms_region)
B
BaseDefinition (class in ase2sprkkr.common.configuration_definitions)
BaseIoData (class in ase2sprkkr.sprkkr.io_data)
BaseMixed (class in ase2sprkkr.common.grammar_types)
BaseProcessOutputReader (class in ase2sprkkr.common.process_output_reader)
BaseRealWithUnits (class in ase2sprkkr.common.grammar_types)
BaseSection (class in ase2sprkkr.common.configuration_containers)
BaseString (class in ase2sprkkr.common.grammar_types)
Bool (class in ase2sprkkr.common.grammar_types)
boolean (in module ase2sprkkr.common.grammar_types)
bravais_number (ase2sprkkr.physics.lattice_data.LatticeData property)
BuildTest (class in ase2sprkkr.sprkkr.test.test_build)
C
cache() (in module ase2sprkkr.common.decorators)
cached_class_property (class in ase2sprkkr.common.decorators)
cached_property (class in ase2sprkkr.common.decorators)
calc_args() (ase2sprkkr.sprkkr.test.test_calculator.CalculatorTest class method)
calculate() (ase2sprkkr.input_parameters.input_parameters.InputParameters method)
(ase2sprkkr.sprkkr.calculator.SPRKKR method)
calculator (ase2sprkkr.outputs.readers.scf.ScfResult property)
(ase2sprkkr.outputs.task_result.OutputReader attribute)
CalculatorTest (class in ase2sprkkr.sprkkr.test.test_calculator)
can_be_repeated() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
(ase2sprkkr.common.configuration_definitions.ValueDefinition method)
cancel_sites_symmetry() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
cell (ase2sprkkr.sprkkr.atoms_region.AtomsRegion property)
change_task() (ase2sprkkr.input_parameters.input_parameters.InputParameters method)
(ase2sprkkr.input_parameters.test.test_definitions.TestDefinitions method)
chdir() (ase2sprkkr.common.directory.Directory method)
check() (ase2sprkkr.sprkkr.occupations.Occupation method)
check_symmetry() (in module ase2sprkkr.ase.pbc)
child_class (ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputSectionDefinition 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.Option method)
clear_result() (ase2sprkkr.common.options.Option method)
close() (ase2sprkkr.common.process_output_reader.AsyncioFileReader method)
CommonTest (class in ase2sprkkr.common.test.test_common)
(class in ase2sprkkr.tools.test.test_tools)
compare_numpy_values() (in module ase2sprkkr.common.grammar_types)
Complex (class in ase2sprkkr.common.grammar_types)
complex_number (in module ase2sprkkr.common.grammar_types)
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.configuration_definitions.ContainerDefinition attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition 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.configuration_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)
ContainerDefinition (class in ase2sprkkr.common.configuration_definitions)
CONTROL() (in module ase2sprkkr.input_parameters.definitions.sections)
converged (ase2sprkkr.outputs.readers.scf.ScfResult property)
convert() (ase2sprkkr.common.grammar_types.Array method)
(ase2sprkkr.common.grammar_types.BaseMixed method)
(ase2sprkkr.common.grammar_types.Complex method)
(ase2sprkkr.common.grammar_types.GrammarType method)
(ase2sprkkr.common.grammar_types.Keyword method)
(ase2sprkkr.common.grammar_types.ObjectNumber method)
(ase2sprkkr.common.grammar_types.Sequence method)
(ase2sprkkr.common.grammar_types.Table method)
(ase2sprkkr.common.grammar_types.TypedGrammarType method)
convert_and_validate() (ase2sprkkr.common.configuration_definitions.ValueDefinition method)
copy() (ase2sprkkr.common.configuration_definitions.ContainerDefinition method)
(ase2sprkkr.common.configuration_definitions.ValueDefinition method)
(ase2sprkkr.common.grammar_types.GrammarType method)
(ase2sprkkr.sprkkr.atomic_types.AtomicType method)
(ase2sprkkr.sprkkr.occupations.Occupation 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_sites() (ase2sprkkr.sprkkr.sites.Site static method)
copy_with_potential() (ase2sprkkr.sprkkr.calculator.SPRKKR method)
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_input_parameters() (ase2sprkkr.input_parameters.input_parameters.InputParameters class method)
create_object() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
(ase2sprkkr.common.configuration_definitions.ContainerDefinition method)
custom_class (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.configuration_definitions.ContainerDefinition class method)
custom_name_characters (ase2sprkkr.common.configuration_definitions.ContainerDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotentialDefinition attribute)
custom_value_grammar() (ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition class method)
(ase2sprkkr.potentials.potential_definitions.PotentialDefinition class method)
custom_value_name (ase2sprkkr.common.configuration_definitions.ConfigurationRootDefinition attribute)
(ase2sprkkr.common.configuration_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_description() (ase2sprkkr.common.configuration_definitions.ContainerDefinition method)
(ase2sprkkr.common.configuration_definitions.ValueDefinition method)
dataset (ase2sprkkr.bindings.spglib.SpacegroupInfo property)
datatype (ase2sprkkr.common.grammar_types.BaseString attribute)
(ase2sprkkr.common.grammar_types.Bool attribute)
(ase2sprkkr.common.grammar_types.Date attribute)
(ase2sprkkr.common.grammar_types.Energy attribute)
(ase2sprkkr.common.grammar_types.Flag attribute)
(ase2sprkkr.common.grammar_types.Integer attribute)
(ase2sprkkr.common.grammar_types.Number attribute)
(ase2sprkkr.common.grammar_types.Real attribute)
(ase2sprkkr.common.grammar_types.TypedGrammarType attribute)
datatype_name (ase2sprkkr.common.grammar_types.BaseRealWithUnits attribute)
(ase2sprkkr.common.grammar_types.BaseString attribute)
(ase2sprkkr.common.grammar_types.Bool attribute)
(ase2sprkkr.common.grammar_types.Date attribute)
(ase2sprkkr.common.grammar_types.Flag attribute)
(ase2sprkkr.common.grammar_types.Integer attribute)
(ase2sprkkr.common.grammar_types.Number attribute)
(ase2sprkkr.common.grammar_types.TypedGrammarType attribute)
(ase2sprkkr.common.grammar_types.Unsigned attribute)
Date (class in ase2sprkkr.common.grammar_types)
date (in module ase2sprkkr.common.grammar_types)
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.input_parameters.input_parameters.InputParameters class method)
default_value (ase2sprkkr.common.grammar_types.GrammarType attribute)
(ase2sprkkr.common.options.Option property)
DefaultOutputReader (class in ase2sprkkr.outputs.readers.default)
DefaultResult (class in ase2sprkkr.outputs.readers.default)
definition (ase2sprkkr.common.configuration_containers.Section property)
definitions (ase2sprkkr.input_parameters.input_parameters.InputParameters attribute)
DefKeyword() (in module ase2sprkkr.common.grammar_types)
delimited_custom_value_grammar() (ase2sprkkr.common.configuration_definitions.ContainerDefinition class method)
(ase2sprkkr.common.configuration_definitions.SectionDefinition class method)
delimitedList() (in module ase2sprkkr.common.grammar)
delimiter (ase2sprkkr.common.grammar_types.Array attribute)
(ase2sprkkr.common.grammar_types.SetOf attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputSectionDefinition 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.Array attribute)
(ase2sprkkr.common.grammar_types.SetOf attribute)
depends_on() (ase2sprkkr.potentials.definitions.sections.occupation.OccupationSectionDefinition method)
(ase2sprkkr.potentials.potential_definitions.ASEArraySectionDefinition method)
(ase2sprkkr.potentials.potential_definitions.PotSectionDefinition method)
description() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
DictAdaptor (class in ase2sprkkr.common.configuration_containers)
directory (ase2sprkkr.outputs.task_result.OutputReader attribute)
Directory (class in ase2sprkkr.common.directory)
dirname (ase2sprkkr.sprkkr.test.test_calculator.CalculatorTest attribute)
do_not_skip_whitespaces_before_name (ase2sprkkr.common.configuration_definitions.BaseDefinition attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputSectionDefinition attribute)
doc (ase2sprkkr.common.configuration.Configuration property)
E
empty_spheres (ase2sprkkr.sprkkr.calculator.SPRKKR attribute)
empty_spheres() (in module ase2sprkkr.bindings.es_finder)
EmptySpheresResult (class in ase2sprkkr.bindings.es_finder)
end_of_file (in module ase2sprkkr.common.grammar)
energy (ase2sprkkr.outputs.readers.scf.ScfResult property)
Energy (class in ase2sprkkr.common.grammar_types)
energy (in module ase2sprkkr.common.grammar_types)
ENERGY (in module ase2sprkkr.input_parameters.definitions.sections)
enrich() (ase2sprkkr.common.grammar_types.GrammarType method)
(ase2sprkkr.common.grammar_types.Sequence method)
equivalent_sites (ase2sprkkr.bindings.spglib.SpacegroupInfo property)
executable_params() (ase2sprkkr.input_parameters.input_parameters.InputParameters method)
executable_postfix (ase2sprkkr.sprkkr.calculator.SPRKKR attribute)
ExponentialMesh (class in ase2sprkkr.sprkkr.radial_meshes)
extend() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
F
factory() (ase2sprkkr.common.configuration_containers.CustomSection class method)
(ase2sprkkr.common.options.CustomOption class method)
FilenameTemplator (class in ase2sprkkr.sprkkr.calculator)
find() (ase2sprkkr.common.configuration_containers.RootConfigurationContainer method)
first_item() (ase2sprkkr.common.misc.OrderedDict method)
Flag (class in ase2sprkkr.common.grammar_types)
flag (in module ase2sprkkr.common.grammar_types)
floatjm() (in module ase2sprkkr.sprkkr.structure)
force_order (ase2sprkkr.common.configuration_definitions.ContainerDefinition attribute)
(ase2sprkkr.outputs.output_definitions.OutputSectionDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotentialDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotSectionDefinition attribute)
format (ase2sprkkr.common.grammar_types.GrammarType attribute)
format_for_type() (in module ase2sprkkr.common.grammar_types)
formated_name (ase2sprkkr.common.configuration_definitions.ValueDefinition property)
fortran_format() (in module ase2sprkkr.common.formats)
from_atoms() (ase2sprkkr.bindings.spglib.SpacegroupInfo static method)
(ase2sprkkr.potentials.potentials.Potential class method)
(ase2sprkkr.sprkkr.atoms_region.AtomsRegion static method)
from_dict() (ase2sprkkr.common.configuration_definitions.ConfigurationRootDefinition class method)
from_file() (ase2sprkkr.input_parameters.input_parameters.InputParameters class method)
(ase2sprkkr.potentials.potentials.Potential static 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)
G
generate_grammar() (in module ase2sprkkr.common.grammar)
get() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.options.Option method)
(ase2sprkkr.sprkkr.calculator.SPRKKR method)
get_path() (ase2sprkkr.common.options.Option method)
get_symbol() (ase2sprkkr.sprkkr.structure.AtomData method)
get_type() (ase2sprkkr.common.grammar_types.BaseMixed method)
(ase2sprkkr.common.grammar_types.Range method)
get_value() (ase2sprkkr.common.configuration_definitions.ValueDefinition method)
GlobalSystemParameter (class in ase2sprkkr.potentials.definitions.sections.global_system_parameter)
GlobalSystemParameterDefinition (class in ase2sprkkr.potentials.definitions.sections.global_system_parameter)
grammar() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
(ase2sprkkr.common.grammar_types.GrammarType method)
grammar_cache (ase2sprkkr.common.grammar_types.BaseRealWithUnits attribute)
grammar_name() (ase2sprkkr.common.grammar_types.Array method)
(ase2sprkkr.common.grammar_types.BaseMixed method)
(ase2sprkkr.common.grammar_types.BaseRealWithUnits method)
(ase2sprkkr.common.grammar_types.Bool method)
(ase2sprkkr.common.grammar_types.Date method)
(ase2sprkkr.common.grammar_types.Flag method)
(ase2sprkkr.common.grammar_types.GrammarType method)
(ase2sprkkr.common.grammar_types.Integer method)
(ase2sprkkr.common.grammar_types.Keyword method)
(ase2sprkkr.common.grammar_types.LineString method)
(ase2sprkkr.common.grammar_types.QString method)
(ase2sprkkr.common.grammar_types.Real method)
(ase2sprkkr.common.grammar_types.Sequence method)
(ase2sprkkr.common.grammar_types.String method)
(ase2sprkkr.common.grammar_types.Table method)
(ase2sprkkr.common.grammar_types.Unsigned 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.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.PotValueDefinition attribute)
grammar_of_delimiter() (ase2sprkkr.potentials.potential_definitions.PotSectionDefinition static method)
GrammarTest (class in ase2sprkkr.common.test.test_grammar_types)
GrammarType (class in ase2sprkkr.common.grammar_types)
H
has_any_value() (ase2sprkkr.common.configuration_containers.BaseSection method)
(ase2sprkkr.potentials.potential_sections.ASEArraySection method)
has_value (ase2sprkkr.common.grammar_types.GrammarType attribute)
(ase2sprkkr.common.grammar_types.Separator attribute)
help() (ase2sprkkr.common.configuration.Configuration method)
I
I (ase2sprkkr.common.grammar_types.Bool attribute)
(ase2sprkkr.common.grammar_types.Complex attribute)
(ase2sprkkr.common.grammar_types.Date attribute)
(ase2sprkkr.common.grammar_types.Energy attribute)
(ase2sprkkr.common.grammar_types.Flag attribute)
(ase2sprkkr.common.grammar_types.Integer attribute)
(ase2sprkkr.common.grammar_types.LineString attribute)
(ase2sprkkr.common.grammar_types.Mixed attribute)
(ase2sprkkr.common.grammar_types.PotMixed attribute)
(ase2sprkkr.common.grammar_types.QString attribute)
(ase2sprkkr.common.grammar_types.Real attribute)
(ase2sprkkr.common.grammar_types.Separator attribute)
(ase2sprkkr.common.grammar_types.String attribute)
(ase2sprkkr.common.grammar_types.Unsigned attribute)
(ase2sprkkr.potentials.custom_potential_section.SectionString attribute)
(ase2sprkkr.sprkkr.sprkkr_grammar_types.AtomicType attribute)
(ase2sprkkr.sprkkr.sprkkr_grammar_types.Site attribute)
ids (ase2sprkkr.sprkkr.atoms_region.AtomsRegion property)
implemented_properties (ase2sprkkr.sprkkr.calculator.SPRKKR attribute)
index() (ase2sprkkr.common.misc.OrderedDict method)
(ase2sprkkr.sprkkr.sites.Site method)
indexes() (ase2sprkkr.common.unique_values.UniqueValuesMapping method)
info (ase2sprkkr.common.configuration.Configuration property)
info() (ase2sprkkr.common.configuration_definitions.BaseDefinition method)
input_file (ase2sprkkr.sprkkr.calculator.SPRKKR attribute)
input_parameters (ase2sprkkr.outputs.task_result.OutputReader 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.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)
Integer (class in ase2sprkkr.common.grammar_types)
integer (in module ase2sprkkr.common.grammar_types)
international_numbers_to_AP (in module ase2sprkkr.physics.lattice_data)
is_changed() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.options.Option method)
is_dangerous() (ase2sprkkr.common.options.Option method)
is_equivalent_to() (ase2sprkkr.common.unique_values.UniqueValuesMapping method)
is_hidden (ase2sprkkr.common.configuration_definitions.BaseDefinition attribute)
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_mpi() (ase2sprkkr.input_parameters.input_parameters.InputParameters method)
is_the_same_value() (ase2sprkkr.common.grammar_types.Array static method)
(ase2sprkkr.common.grammar_types.GrammarType static method)
(ase2sprkkr.common.grammar_types.Mixed static method)
(ase2sprkkr.common.grammar_types.PotMixed static method)
(ase2sprkkr.common.grammar_types.Sequence static method)
(ase2sprkkr.common.grammar_types.Table static method)
is_vacuum() (ase2sprkkr.sprkkr.atomic_types.AtomicType method)
(ase2sprkkr.sprkkr.sites.Site method)
items() (ase2sprkkr.sprkkr.occupations.Occupation method)
iter_unique() (ase2sprkkr.common.unique_values.UniqueValuesMapping method)
iteration_values() (ase2sprkkr.outputs.readers.scf.ScfResult method)
iterations (ase2sprkkr.outputs.readers.scf.ScfResult property)
K
Keyword (class in ase2sprkkr.common.grammar_types)
kkrch() (ase2sprkkr.sprkkr.calculator.SPRKKR method)
kkrgen() (ase2sprkkr.sprkkr.calculator.SPRKKR method)
kkrspec() (ase2sprkkr.sprkkr.calculator.SPRKKR method)
L
last_iteration (ase2sprkkr.outputs.readers.scf.ScfResult property)
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)
len_of_unique() (ase2sprkkr.common.unique_values.UniqueValuesMapping method)
line_end (in module ase2sprkkr.common.grammar)
line_string (in module ase2sprkkr.common.grammar_types)
LineString (class in ase2sprkkr.common.grammar_types)
M
make_complete() (ase2sprkkr.potentials.potentials.Potential method)
mandatory (ase2sprkkr.potentials.custom_potential_section.CustomPotentialSectionDefinition attribute)
mapping (ase2sprkkr.common.unique_values.UniqueValuesMapping attribute)
members() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.configuration_definitions.ContainerDefinition method)
mendeleev (ase2sprkkr.sprkkr.atomic_types.AtomicType property)
merge() (ase2sprkkr.common.unique_values.UniqueValuesMapping method)
MergeDictAdaptor (class in ase2sprkkr.common.configuration_definitions)
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)
missing_value() (ase2sprkkr.common.grammar_types.Flag method)
(ase2sprkkr.common.grammar_types.GrammarType method)
(ase2sprkkr.common.grammar_types.Mixed method)
Mixed (class in ase2sprkkr.common.grammar_types)
mixed (in module ase2sprkkr.common.grammar_types)
MODE (in module ase2sprkkr.input_parameters.definitions.sections)
module
ase2sprkkr
ase2sprkkr.ase
ase2sprkkr.ase.build
ase2sprkkr.ase.pbc
ase2sprkkr.ase.symbols
ase2sprkkr.ase.visualise
ase2sprkkr.bindings
ase2sprkkr.bindings.es_finder
ase2sprkkr.bindings.spglib
ase2sprkkr.common
ase2sprkkr.common.alternative_types
ase2sprkkr.common.configuration
ase2sprkkr.common.configuration_containers
ase2sprkkr.common.configuration_definitions
ase2sprkkr.common.decorators
ase2sprkkr.common.directory
ase2sprkkr.common.doc
ase2sprkkr.common.formats
ase2sprkkr.common.grammar
ase2sprkkr.common.grammar_types
ase2sprkkr.common.init_tests
ase2sprkkr.common.misc
ase2sprkkr.common.no_output
ase2sprkkr.common.options
ase2sprkkr.common.process_output_reader
ase2sprkkr.common.test
ase2sprkkr.common.test.init_tests
ase2sprkkr.common.test.test_common
ase2sprkkr.common.test.test_grammar_types
ase2sprkkr.common.unique_values
ase2sprkkr.input_parameters
ase2sprkkr.input_parameters.definitions
ase2sprkkr.input_parameters.definitions.arpes
ase2sprkkr.input_parameters.definitions.dos
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.outputs
ase2sprkkr.outputs.output_definitions
ase2sprkkr.outputs.readers
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.global_system_parameter
ase2sprkkr.potentials.definitions.sections.lattice
ase2sprkkr.potentials.definitions.sections.mesh_information
ase2sprkkr.potentials.definitions.sections.occupation
ase2sprkkr.potentials.definitions.sections.reference_system
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_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_build
ase2sprkkr.sprkkr.test.test_calculator
ase2sprkkr.sprkkr.test.test_sites
ase2sprkkr.sprkkr.test.test_sprkkr_atoms
ase2sprkkr.sprkkr.test.test_sysfile
ase2sprkkr.tools
ase2sprkkr.tools.a2s_visualise_in_struct
ase2sprkkr.tools.test
ase2sprkkr.tools.test.init_tests
ase2sprkkr.tools.test.test_tools
ase2sprkkr.version
mpi (ase2sprkkr.sprkkr.calculator.SPRKKR attribute)
mpi_runner() (ase2sprkkr.input_parameters.input_parameters.InputParameters method)
N
n_core (ase2sprkkr.sprkkr.atomic_types.AtomicType property)
n_electrons (ase2sprkkr.sprkkr.atomic_types.AtomicType property)
n_semicore (ase2sprkkr.sprkkr.atomic_types.AtomicType property)
n_valence (ase2sprkkr.sprkkr.atomic_types.AtomicType property)
name (ase2sprkkr.common.configuration.Configuration property)
(ase2sprkkr.common.configuration_definitions.BaseDefinition attribute)
(ase2sprkkr.common.options.Option property)
(ase2sprkkr.potentials.custom_potential_section.CustomSectionToken attribute)
name_in_grammar (ase2sprkkr.common.configuration_definitions.BaseDefinition attribute)
(ase2sprkkr.common.configuration_definitions.ConfigurationRootDefinition attribute)
(ase2sprkkr.common.configuration_definitions.ValueDefinition attribute)
(ase2sprkkr.common.grammar_types.GrammarType attribute)
(ase2sprkkr.common.grammar_types.Table 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.outputs.output_definitions.OutputValueEqualDefinition attribute)
(ase2sprkkr.potentials.custom_potential_section.CustomPotentialSectionDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotValueDefinition attribute)
names() (ase2sprkkr.common.configuration_definitions.ContainerDefinition method)
new() (ase2sprkkr.common.directory.Directory method)
njit() (in module ase2sprkkr.common.misc)
NoOutput (class in ase2sprkkr.common.no_output)
normalize() (ase2sprkkr.common.unique_values.UniqueValuesMapping method)
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)
Number (class in ase2sprkkr.common.grammar_types)
number() (ase2sprkkr.bindings.spglib.SpacegroupInfo method)
number_of_collumns() (ase2sprkkr.common.grammar_types.Table method)
numpy_index() (in module ase2sprkkr.common.misc)
numpy_type (ase2sprkkr.common.grammar_types.BaseRealWithUnits attribute)
(ase2sprkkr.common.grammar_types.Bool attribute)
(ase2sprkkr.common.grammar_types.Date attribute)
(ase2sprkkr.common.grammar_types.Flag attribute)
(ase2sprkkr.common.grammar_types.GrammarType attribute)
(ase2sprkkr.common.grammar_types.Integer attribute)
(ase2sprkkr.common.grammar_types.Real attribute)
(ase2sprkkr.common.grammar_types.Table property)
(ase2sprkkr.common.grammar_types.Unsigned attribute)
O
ObjectNumber (class in ase2sprkkr.common.grammar_types)
occupation (ase2sprkkr.sprkkr.sites.Site property)
Occupation (class in ase2sprkkr.sprkkr.occupations)
OccupationSection (class in ase2sprkkr.potentials.definitions.sections.occupation)
OccupationSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.occupation)
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)
OrderedDict (class in ase2sprkkr.common.misc)
output_file (ase2sprkkr.sprkkr.calculator.SPRKKR attribute)
OutputNonameValueDefinition (class in ase2sprkkr.outputs.output_definitions)
OutputReader (class in ase2sprkkr.outputs.task_result)
OutputSectionDefinition (class in ase2sprkkr.outputs.output_definitions)
OutputValueDefinition (class in ase2sprkkr.outputs.output_definitions)
OutputValueEqualDefinition (class in ase2sprkkr.outputs.output_definitions)
P
parse() (ase2sprkkr.common.configuration_definitions.ContainerDefinition method)
(ase2sprkkr.common.grammar_types.GrammarType method)
parse_file() (ase2sprkkr.common.configuration_definitions.ContainerDefinition method)
parse_from_stream() (ase2sprkkr.common.configuration_definitions.ContainerDefinition method)
(ase2sprkkr.common.grammar_types.GrammarType method)
parse_return() (ase2sprkkr.common.configuration_definitions.ConfigurationRootDefinition method)
(ase2sprkkr.common.configuration_definitions.ContainerDefinition method)
parseImpl() (ase2sprkkr.potentials.custom_potential_section.CustomSectionToken method)
patch_package() (in module ase2sprkkr.common.init_tests)
pattern (ase2sprkkr.potentials.custom_potential_section.CustomSectionToken attribute)
pbc (ase2sprkkr.sprkkr.atoms_region.AtomsRegion 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)
plot() (ase2sprkkr.outputs.readers.scf.ScfResult method)
positions (ase2sprkkr.bindings.es_finder.EmptySpheresResult attribute)
(ase2sprkkr.sprkkr.atoms_region.AtomsRegion property)
possibly_equivalent_sites() (in module ase2sprkkr.bindings.spglib)
postfix (ase2sprkkr.common.grammar_types.GrammarType attribute)
pot_mixed (in module ase2sprkkr.common.grammar_types)
potential (ase2sprkkr.outputs.readers.scf.ScfResult property)
(ase2sprkkr.sprkkr.calculator.SPRKKR 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.potential_sections)
PotMixed (class in ase2sprkkr.common.grammar_types)
PotSectionDefinition (class in ase2sprkkr.potentials.potential_definitions)
PotValueDefinition (class in ase2sprkkr.potentials.potential_definitions)
prefix (ase2sprkkr.common.grammar_types.GrammarType attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputValueDefinition attribute)
(ase2sprkkr.outputs.output_definitions.OutputValueDefinition attribute)
(ase2sprkkr.potentials.custom_potential_section.CustomPotentialSectionDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotValueDefinition attribute)
pretty_symbols() (in module ase2sprkkr.ase.symbols)
primary_atomic_number (ase2sprkkr.sprkkr.occupations.Occupation 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.GrammarType method)
print_output (ase2sprkkr.sprkkr.test.test_calculator.CalculatorTest attribute)
process_input_parameters_definition() (in module ase2sprkkr.common.doc)
promote_ase_atoms() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms static method)
Q
QString (class in ase2sprkkr.common.grammar_types)
qstring (in module ase2sprkkr.common.grammar_types)
R
radii (ase2sprkkr.bindings.es_finder.EmptySpheresResult attribute)
Range (class in ase2sprkkr.common.grammar_types)
read() (ase2sprkkr.common.grammar_types.GrammarType method)
read_error() (ase2sprkkr.common.process_output_reader.BaseProcessOutputReader method)
read_from_file() (ase2sprkkr.common.configuration_containers.RootConfigurationContainer method)
(ase2sprkkr.common.configuration_definitions.ContainerDefinition method)
(ase2sprkkr.common.process_output_reader.BaseProcessOutputReader method)
(ase2sprkkr.potentials.potentials.Potential method)
read_output() (ase2sprkkr.common.process_output_reader.BaseProcessOutputReader method)
(ase2sprkkr.outputs.readers.default.DefaultOutputReader method)
(ase2sprkkr.outputs.readers.scf.ScfOutputReader method)
read_output_from_file() (ase2sprkkr.input_parameters.input_parameters.InputParameters method)
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)
real (in module ase2sprkkr.common.grammar_types)
RealOrStars (class in ase2sprkkr.outputs.readers.scf)
RealWithUnits (class in ase2sprkkr.common.grammar_types)
recognized_set_types (in module ase2sprkkr.common.grammar_types)
recompute() (ase2sprkkr.bindings.spglib.SpacegroupInfo method)
reference_systems (ase2sprkkr.sprkkr.io_data.WriteIoData 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)
regions (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms property)
remove() (ase2sprkkr.common.configuration_containers.CustomSection method)
(ase2sprkkr.common.configuration_definitions.ContainerDefinition method)
(ase2sprkkr.common.configuration_definitions.ValueDefinition method)
(ase2sprkkr.common.options.CustomOption method)
remove_member() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
remove_region() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
replace_type() (ase2sprkkr.sprkkr.occupations.Occupation method)
replace_whitechars() (in module ase2sprkkr.common.grammar)
replacements (ase2sprkkr.sprkkr.calculator.FilenameTemplator attribute)
reset() (ase2sprkkr.potentials.custom_potential_section.CustomPotentialSection method)
(ase2sprkkr.potentials.potential_sections.PotentialSection method)
(ase2sprkkr.potentials.potentials.Potential method)
(ase2sprkkr.sprkkr.sites.Site method)
reset_sprkkr_potential() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method)
resolve_executable_postfix() (in module ase2sprkkr.input_parameters.input_parameters)
result (ase2sprkkr.common.options.Option property)
result() (ase2sprkkr.common.process_output_reader.BaseProcessOutputReader method)
(ase2sprkkr.outputs.task_result.OutputReader method)
result_class (ase2sprkkr.common.configuration_definitions.BaseDefinition attribute)
(ase2sprkkr.common.configuration_definitions.SectionDefinition attribute)
(ase2sprkkr.common.configuration_definitions.ValueDefinition attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputSectionDefinition attribute)
(ase2sprkkr.outputs.readers.default.DefaultOutputReader attribute)
(ase2sprkkr.outputs.readers.scf.ScfOutputReader 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.reference_system.ReferenceSystemSectionDefinition 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_reader() (ase2sprkkr.input_parameters.input_parameters.InputParameters method)
RootConfigurationContainer (class in ase2sprkkr.common.configuration_containers)
run() (ase2sprkkr.common.process_output_reader.BaseProcessOutputReader method)
(ase2sprkkr.sprkkr.calculator.SPRKKR method)
run_process() (ase2sprkkr.input_parameters.input_parameters.InputParameters method)
run_sprkkr() (ase2sprkkr.sprkkr.test.test_calculator.CalculatorTest method)
run_subprocess() (ase2sprkkr.common.process_output_reader.BaseProcessOutputReader 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.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)
S
save_input() (ase2sprkkr.sprkkr.calculator.SPRKKR method)
save_to_file() (ase2sprkkr.common.configuration.Configuration method)
(ase2sprkkr.sprkkr.configuration.ConfigurationFile method)
SCF (in module ase2sprkkr.input_parameters.definitions.sections)
scf() (ase2sprkkr.sprkkr.calculator.SPRKKR method)
ScfOutputReader (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.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.reference_system)
(in module ase2sprkkr.potentials.definitions.sections.sites)
(in module ase2sprkkr.potentials.definitions.sections.types)
SectionDefinition (class in ase2sprkkr.common.configuration_definitions)
sections (ase2sprkkr.common.configuration_definitions.ConfigurationRootDefinition property)
SectionString (class in ase2sprkkr.potentials.custom_potential_section)
semiinfinite_system() (in module ase2sprkkr.sprkkr.build)
Separator (class in ase2sprkkr.common.grammar_types)
(class in ase2sprkkr.potentials.potential_definitions)
separator (in module ase2sprkkr.common.grammar)
(in module ase2sprkkr.common.grammar_types)
separator_pattern (in module ase2sprkkr.common.grammar)
separator_shifts() (ase2sprkkr.common.process_output_reader.AsyncioFileReader static method)
Sequence (class in ase2sprkkr.common.grammar_types)
set() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.options.Option method)
(ase2sprkkr.sprkkr.calculator.SPRKKR method)
(ase2sprkkr.sprkkr.occupations.Occupation method)
set_atoms() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method)
set_dangerous() (ase2sprkkr.common.options.Option method)
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_of_ids (ase2sprkkr.sprkkr.atoms_region.AtomsRegion property)
set_of_integers (in module ase2sprkkr.common.grammar_types)
set_of_reals (in module ase2sprkkr.common.grammar_types)
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)
SetOf (class in ase2sprkkr.common.grammar_types)
setUp() (ase2sprkkr.common.init_tests.TestCase method)
(ase2sprkkr.common.test.init_tests.TestCase method)
(ase2sprkkr.input_parameters.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)
shared_ids_with() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method)
shoenflies_symbol (ase2sprkkr.physics.lattice_data.LatticeData property)
show() (ase2sprkkr.common.configuration.Configuration method)
Site (class in ase2sprkkr.sprkkr.sites)
(class in ase2sprkkr.sprkkr.sprkkr_grammar_types)
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)
slice (ase2sprkkr.sprkkr.atoms_region.AtomsRegion property)
spacegroup_info (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms property)
SpacegroupInfo (class in ase2sprkkr.bindings.spglib)
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)
str() (ase2sprkkr.common.grammar_types.Flag method)
STRCONST (in module ase2sprkkr.input_parameters.definitions.sections)
String (class in ase2sprkkr.common.grammar_types)
string (in module ase2sprkkr.common.grammar_types)
string() (ase2sprkkr.common.grammar_types.GrammarType method)
string_type (ase2sprkkr.common.grammar_types.BaseMixed attribute)
(ase2sprkkr.common.grammar_types.Mixed attribute)
(ase2sprkkr.common.grammar_types.PotMixed attribute)
structure_file_to_atoms() (in module ase2sprkkr.sprkkr.structure)
symbol (ase2sprkkr.sprkkr.atomic_types.AtomicType property)
symbols (ase2sprkkr.sprkkr.atoms_region.AtomsRegion property)
symmetry (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms property)
sysfile_content() (in module ase2sprkkr.sprkkr.sysfile)
SysfileTest (class in ase2sprkkr.sprkkr.test.test_sysfile)
T
Table (class in ase2sprkkr.common.grammar_types)
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() (ase2sprkkr.potentials.test.test_2D.Test2DPotential method)
(ase2sprkkr.sprkkr.test.test_build.BuildTest 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_asyncio_file_reader() (ase2sprkkr.common.test.test_common.CommonTest method)
test_atoms() (ase2sprkkr.sprkkr.test.test_sprkkr_atoms.SPRKKRAtomsTest method)
test_calculator() (ase2sprkkr.sprkkr.test.test_calculator.CalculatorTest method)
test_common() (ase2sprkkr.common.test.test_common.CommonTest method)
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_definitions() (ase2sprkkr.input_parameters.test.test_definitions.TestDefinitions method)
test_examples() (ase2sprkkr.potentials.test.test_potential.TestPotential method)
test_extend() (ase2sprkkr.sprkkr.test.test_sprkkr_atoms.SPRKKRAtomsTest method)
test_grammar() (ase2sprkkr.potentials.test.test_potential.TestPotential method)
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_occupancy() (ase2sprkkr.sprkkr.test.test_sites.SitesTest method)
(ase2sprkkr.sprkkr.test.test_sprkkr_atoms.SPRKKRAtomsTest method)
test_output() (ase2sprkkr.outputs.test.test_output.TestOutput method)
test_phagen() (ase2sprkkr.sprkkr.test.test_calculator.CalculatorTest method)
test_potential() (ase2sprkkr.potentials.test.test_potential.TestPotential method)
test_reset() (ase2sprkkr.potentials.test.test_potential.TestPotential method)
test_run() (ase2sprkkr.sprkkr.test.test_calculator.CalculatorTest method)
test_section_delimiter_value() (ase2sprkkr.input_parameters.test.test_input_parameters.TestInputParameters method)
test_sequence() (ase2sprkkr.potentials.test.test_potential.TestPotential 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)
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.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.outputs.test.test_output)
TestPotential (class in ase2sprkkr.potentials.test.test_potential)
TestStructure (class in ase2sprkkr.potentials.test.test_structure)
to_atomic_type() (ase2sprkkr.sprkkr.atomic_types.AtomicType class method)
to_dict() (ase2sprkkr.common.configuration.Configuration method)
to_occupation() (ase2sprkkr.sprkkr.occupations.Occupation static method)
to_string() (ase2sprkkr.common.configuration_containers.ConfigurationContainer 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)
total_occupation (ase2sprkkr.sprkkr.occupations.Occupation property)
transform_grammar() (ase2sprkkr.common.grammar_types.GrammarType method)
(ase2sprkkr.common.grammar_types.SetOf method)
type (ase2sprkkr.common.grammar_types.BaseMixed attribute)
(ase2sprkkr.sprkkr.sprkkr_grammar_types.AtomicType attribute)
(ase2sprkkr.sprkkr.sprkkr_grammar_types.Site attribute)
type_from_default_value() (in module ase2sprkkr.common.grammar_types)
type_from_set_map (in module ase2sprkkr.common.grammar_types)
type_from_type() (in module ase2sprkkr.common.grammar_types)
type_from_type_map (ase2sprkkr.common.configuration_definitions.ValueDefinition attribute)
(ase2sprkkr.input_parameters.input_parameters_definitions.InputValueDefinition attribute)
(in module ase2sprkkr.common.grammar_types)
type_from_value() (in module ase2sprkkr.common.grammar_types)
type_name (ase2sprkkr.common.grammar_types.Bool attribute)
(ase2sprkkr.common.grammar_types.Date attribute)
type_of_dangerous (ase2sprkkr.input_parameters.input_parameters_definitions.InputValueDefinition attribute)
(ase2sprkkr.potentials.potential_definitions.PotValueDefinition attribute)
type_validation() (ase2sprkkr.common.grammar_types.GrammarType method)
TypedGrammarType (class in ase2sprkkr.common.grammar_types)
types (ase2sprkkr.common.grammar_types.Mixed attribute)
(ase2sprkkr.common.grammar_types.PotMixed attribute)
(ase2sprkkr.common.grammar_types.Range property)
(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
unique_dict() (in module ase2sprkkr.common.configuration_definitions)
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.Energy attribute)
Unsigned (class in ase2sprkkr.common.grammar_types)
unsigned (in module ase2sprkkr.common.grammar_types)
update_atoms() (ase2sprkkr.potentials.potentials.Potential method)
(ase2sprkkr.sprkkr.io_data.ReadIoData method)
(ase2sprkkr.sprkkr.sites.Site method)
V
vacuum_like() (in module ase2sprkkr.sprkkr.build)
validate() (ase2sprkkr.common.configuration_containers.BaseSection method)
(ase2sprkkr.common.configuration_containers.ConfigurationContainer method)
(ase2sprkkr.common.configuration_definitions.ContainerDefinition method)
(ase2sprkkr.common.configuration_definitions.ValueDefinition method)
(ase2sprkkr.common.grammar_types.GrammarType method)
(ase2sprkkr.common.options.Option method)
(ase2sprkkr.potentials.definitions.sections.lattice.LatticeSectionDefinition method)
(ase2sprkkr.potentials.definitions.sections.reference_system.ReferenceSystemSectionDefinition method)
value_and_changed() (ase2sprkkr.common.options.Option method)
value_name_format (ase2sprkkr.common.configuration_definitions.ContainerDefinition attribute)
(ase2sprkkr.common.configuration_definitions.ValueDefinition property)
(ase2sprkkr.potentials.potential_definitions.PotSectionDefinition attribute)
value_to_class_id (ase2sprkkr.common.unique_values.UniqueValuesMapping attribute)
ValueDefinition (class in ase2sprkkr.common.configuration_definitions)
values (ase2sprkkr.common.configuration_definitions.SectionDefinition property)
verbatim() (in module ase2sprkkr.common.doc)
view() (in module ase2sprkkr.ase.visualise)
visualise() (in module ase2sprkkr.tools.a2s_visualise_in_struct)
W
White (class in ase2sprkkr.common.grammar)
winger_seitz_radii (in module ase2sprkkr.physics.winger_seitz_radii)
write() (ase2sprkkr.common.configuration_definitions.ValueDefinition method)
(ase2sprkkr.common.grammar_types.GrammarType method)
(ase2sprkkr.potentials.custom_potential_section.SectionString method)
write_sysfile() (in module ase2sprkkr.sprkkr.sysfile)
write_value() (ase2sprkkr.common.options.DangerousValue method)
WriteIoData (class in ase2sprkkr.sprkkr.io_data)
X
xband_data() (ase2sprkkr.physics.lattice_data.Pearson method)
Z
zero_data() (ase2sprkkr.common.grammar_types.Table method)