aiida.tools package#
Tools to operate on AiiDA ORM class instances
What functionality should go directly in the ORM class in aiida.orm and what in aiida.tools?
The ORM class should define basic functions to set and get data from the object
- More advanced functionality to operate on the ORM class instances can be placed in aiida.tools
to prevent the ORM namespace from getting too cluttered.
Note
Modules in this sub package may require the database environment to be loaded
Subpackages#
- aiida.tools.archive package
- Subpackages
- Submodules
ArchiveFormatAbstractArchiveFormatAbstract.__abstractmethods__ArchiveFormatAbstract.__dict__ArchiveFormatAbstract.__module__ArchiveFormatAbstract.__weakref__ArchiveFormatAbstract._abc_implArchiveFormatAbstract.key_formatArchiveFormatAbstract.latest_versionArchiveFormatAbstract.migrate()ArchiveFormatAbstract.open()ArchiveFormatAbstract.read_version()
ArchiveReaderAbstractArchiveReaderAbstract.__abstractmethods__ArchiveReaderAbstract.__dict__ArchiveReaderAbstract.__enter__()ArchiveReaderAbstract.__exit__()ArchiveReaderAbstract.__init__()ArchiveReaderAbstract.__module__ArchiveReaderAbstract.__weakref__ArchiveReaderAbstract._abc_implArchiveReaderAbstract.get()ArchiveReaderAbstract.get_backend()ArchiveReaderAbstract.get_metadata()ArchiveReaderAbstract.graph()ArchiveReaderAbstract.pathArchiveReaderAbstract.querybuilder()
ArchiveWriterAbstractArchiveWriterAbstract.__abstractmethods__ArchiveWriterAbstract.__dict__ArchiveWriterAbstract.__enter__()ArchiveWriterAbstract.__exit__()ArchiveWriterAbstract.__init__()ArchiveWriterAbstract.__module__ArchiveWriterAbstract.__weakref__ArchiveWriterAbstract._abc_implArchiveWriterAbstract.bulk_insert()ArchiveWriterAbstract.compressionArchiveWriterAbstract.delete_object()ArchiveWriterAbstract.modeArchiveWriterAbstract.pathArchiveWriterAbstract.put_object()ArchiveWriterAbstract.update_metadata()
get_format()HTMLGetLinksParserbatch_iter()get_valid_import_links()_check_node_licenses()_check_unsealed_nodes()_collect_all_entities()_collect_required_entities()_stream_repo_files()create_archive()get_init_summary()ArchiveExportErrorArchiveImportErrorExportImportExceptionExportValidationErrorImportTestRunImportUniquenessErrorImportValidationErrorCommentTransformGroupTransformNodeTransformQueryParamsQueryParams.__annotations__QueryParams.__dataclass_fields__QueryParams.__dataclass_params__QueryParams.__dict__QueryParams.__eq__()QueryParams.__hash__QueryParams.__init__()QueryParams.__match_args__QueryParams.__module__QueryParams.__repr__()QueryParams.__weakref__QueryParams.batch_sizeQueryParams.filter_size
_add_files_to_repo()_add_new_entities()_get_new_object_keys()_import_authinfos()_import_comments()_import_computers()_import_groups()_import_links()_import_logs()_import_nodes()_import_users()_make_import_group()_merge_node_extras()import_archive()
- aiida.tools.calculations package
- aiida.tools.data package
- aiida.tools.dbexporters package
- aiida.tools.dbimporters package
- Subpackages
- Submodules
CifEntryDbEntryDbImporterDbSearchResultsDbSearchResults.DbSearchResultsIteratorDbSearchResults.__annotations__DbSearchResults.__dict__DbSearchResults.__getitem__()DbSearchResults.__init__()DbSearchResults.__iter__()DbSearchResults.__len__()DbSearchResults.__module__DbSearchResults.__weakref__DbSearchResults._get_source_dict()DbSearchResults._get_url()DbSearchResults._return_classDbSearchResults.at()DbSearchResults.fetch_all()DbSearchResults.next()
UpfEntry
- aiida.tools.dumping package
- Submodules
ProcessDumperProcessDumper.__dict__ProcessDumper.__init__()ProcessDumper.__module__ProcessDumper.__weakref__ProcessDumper._dump_calculation()ProcessDumper._dump_calculation_io()ProcessDumper._dump_node_yaml()ProcessDumper._dump_workflow()ProcessDumper._generate_calculation_io_mapping()ProcessDumper._generate_child_node_label()ProcessDumper._generate_default_dump_path()ProcessDumper._generate_readme()ProcessDumper._validate_make_dump_path()ProcessDumper.dump()
- Submodules
- aiida.tools.graph package
- Submodules
AbstractSetContainerAbstractSetContainer.__abstractmethods__AbstractSetContainer.__add__()AbstractSetContainer.__dict__AbstractSetContainer.__eq__()AbstractSetContainer.__hash__AbstractSetContainer.__iadd__()AbstractSetContainer.__init__()AbstractSetContainer.__isub__()AbstractSetContainer.__len__()AbstractSetContainer.__module__AbstractSetContainer.__ne__()AbstractSetContainer.__repr__()AbstractSetContainer.__sub__()AbstractSetContainer.__weakref__AbstractSetContainer._abc_implAbstractSetContainer._check_input_for_set()AbstractSetContainer._check_self_and_other()AbstractSetContainer.add_entities()AbstractSetContainer.additional_identifiersAbstractSetContainer.copy()AbstractSetContainer.empty()AbstractSetContainer.get_template()AbstractSetContainer.keysetAbstractSetContainer.set_entities()
AiidaEntitySetAiidaEntitySet.__abstractmethods__AiidaEntitySet.__init__()AiidaEntitySet.__module__AiidaEntitySet._abc_implAiidaEntitySet._check_input_for_set()AiidaEntitySet._check_self_and_other()AiidaEntitySet.aiida_clsAiidaEntitySet.get_template()AiidaEntitySet.identifierAiidaEntitySet.identifier_type
BasketBasket.__add__()Basket.__dict__Basket.__eq__()Basket.__getitem__()Basket.__hash__Basket.__iadd__()Basket.__init__()Basket.__isub__()Basket.__len__()Basket.__module__Basket.__ne__()Basket.__repr__()Basket.__setitem__()Basket.__sub__()Basket.__weakref__Basket.copy()Basket.dictBasket.empty()Basket.get_template()Basket.groupsBasket.nodesBasket.sets
DirectedEdgeSetDirectedEdgeSet.__abstractmethods__DirectedEdgeSet.__init__()DirectedEdgeSet.__module__DirectedEdgeSet._abc_implDirectedEdgeSet._check_input_for_set()DirectedEdgeSet._check_self_and_other()DirectedEdgeSet.aiida_cls_fromDirectedEdgeSet.aiida_cls_toDirectedEdgeSet.edge_identifiersDirectedEdgeSet.edge_namedtupleDirectedEdgeSet.get_template()
GroupNodeEdgeGroupNodeEdge.__getnewargs__()GroupNodeEdge.__match_args__GroupNodeEdge.__module__GroupNodeEdge.__new__()GroupNodeEdge.__repr__()GroupNodeEdge.__slots__GroupNodeEdge._asdict()GroupNodeEdge._field_defaultsGroupNodeEdge._fieldsGroupNodeEdge._make()GroupNodeEdge._replace()GroupNodeEdge.group_idGroupNodeEdge.node_id
OperationQueryRuleReplaceRuleRuleSaveWalkersRuleSequenceRuleSetWalkersUpdateRuledelete_group_nodes()delete_nodes()TraverseGraphOutputTraverseGraphOutput.__annotations__TraverseGraphOutput.__dict__TraverseGraphOutput.__module__TraverseGraphOutput.__optional_keys__TraverseGraphOutput.__orig_bases__TraverseGraphOutput.__required_keys__TraverseGraphOutput.__total__TraverseGraphOutput.__weakref__TraverseGraphOutput.linksTraverseGraphOutput.nodesTraverseGraphOutput.rules
get_nodes_delete()get_nodes_export()traverse_graph()validate_traversal_rules()
- Submodules
- aiida.tools.groups package
- Submodules
GroupAttrGroupNotFoundErrorGroupNotUniqueErrorGroupPathGroupPath.__contains__()GroupPath.__dict__GroupPath.__eq__()GroupPath.__ge__()GroupPath.__getitem__()GroupPath.__gt__()GroupPath.__hash__GroupPath.__init__()GroupPath.__iter__()GroupPath.__le__()GroupPath.__len__()GroupPath.__lt__()GroupPath.__module__GroupPath.__repr__()GroupPath.__truediv__()GroupPath.__weakref__GroupPath._validate_path()GroupPath.browseGroupPath.childrenGroupPath.clsGroupPath.delete_group()GroupPath.delimiterGroupPath.get_group()GroupPath.get_or_create_group()GroupPath.group_idsGroupPath.is_virtualGroupPath.keyGroupPath.parentGroupPath.pathGroupPath.path_listGroupPath.walk()GroupPath.walk_nodes()
InvalidPathNoGroupsInPathErrorWalkNodeResultWalkNodeResult.__getnewargs__()WalkNodeResult.__match_args__WalkNodeResult.__module__WalkNodeResult.__new__()WalkNodeResult.__repr__()WalkNodeResult.__slots__WalkNodeResult._asdict()WalkNodeResult._field_defaultsWalkNodeResult._fieldsWalkNodeResult._make()WalkNodeResult._replace()WalkNodeResult.group_pathWalkNodeResult.node
- Submodules
- aiida.tools.ipython package
- Submodules
- Usage
AiiDALoaderMagicsAiiDALoaderMagics.__annotations__AiiDALoaderMagics.__module__AiiDALoaderMagics._all_trait_default_generatorsAiiDALoaderMagics._descriptorsAiiDALoaderMagics._instance_initsAiiDALoaderMagics._repr_html_()AiiDALoaderMagics._repr_json_()AiiDALoaderMagics._repr_latex_()AiiDALoaderMagics._repr_pretty_()AiiDALoaderMagics._static_immutable_initial_valuesAiiDALoaderMagics._trait_default_generatorsAiiDALoaderMagics._traitsAiiDALoaderMagics.aiida()AiiDALoaderMagics.magicsAiiDALoaderMagics.registeredAiiDALoaderMagics.verdi()
add_to_ns()load_ipython_extension()register_ipython_extension()
- Submodules
- aiida.tools.pytest_fixtures package
- Submodules
aiida_config()aiida_config_factory()aiida_config_tmp()aiida_profile()aiida_profile_clean()aiida_profile_clean_class()aiida_profile_factory()aiida_profile_tmp()daemon_client()started_daemon_client()stopped_daemon_client()submit_and_await()EntryPointManagerentry_points()aiida_manager()aiida_code()aiida_code_installed()aiida_computer()aiida_computer_local()aiida_computer_ssh()aiida_localhost()ssh_key()PostgresClusterconfig_psql_dos()config_sqlite_dos()postgres_cluster()
- Submodules
- aiida.tools.query package
- Submodules
CalculationQueryBuilderCalculationQueryBuilder.__dict__CalculationQueryBuilder.__init__()CalculationQueryBuilder.__module__CalculationQueryBuilder.__weakref__CalculationQueryBuilder._compound_projectionsCalculationQueryBuilder._default_projectionsCalculationQueryBuilder._valid_projectionsCalculationQueryBuilder.default_projectionsCalculationQueryBuilder.get_filters()CalculationQueryBuilder.get_projected()CalculationQueryBuilder.get_query_set()CalculationQueryBuilder.mapperCalculationQueryBuilder.valid_projections
format_process_state()format_relative_time()format_sealed()format_state()CalculationProjectionMapperProjectionMapperProjectionMapper.__annotations__ProjectionMapper.__dict__ProjectionMapper.__init__()ProjectionMapper.__module__ProjectionMapper.__weakref__ProjectionMapper._valid_projectionsProjectionMapper.format()ProjectionMapper.get_attribute()ProjectionMapper.get_formatter()ProjectionMapper.get_label()ProjectionMapper.valid_projections
- Submodules
- aiida.tools.visualization package
- Submodules
GraphGraph.__dict__Graph.__init__()Graph.__module__Graph.__weakref__Graph._convert_link_types()Graph._load_node()Graph.add_edge()Graph.add_incoming()Graph.add_node()Graph.add_origin_to_targets()Graph.add_origins_to_targets()Graph.add_outgoing()Graph.backendGraph.edgesGraph.graphvizGraph.nodesGraph.recurse_ancestors()Graph.recurse_descendants()
LinkStyleFunc_add_graphviz_edge()_add_graphviz_node()_default_ignore_node_styles()_default_origin_node_styles()_get_node_label()default_link_styles()default_node_styles()default_node_sublabels()get_node_id_label()pstate_node_styles()
- Submodules