aiida package#
AiiDA is a flexible and scalable informatics’ infrastructure to manage, preserve, and disseminate the simulations, data, and workflows of modern-day computational science.
Able to store the full provenance of each object, and based on a tailored database built for efficient data mining of heterogeneous results, AiiDA gives the user the ability to interact seamlessly with any number of remote HPC resources and codes, thanks to its flexible plugin interface and workflow engine for the automation of complex sequences of simulations.
More information at http://www.aiida.net
- aiida._get_raw_file_header() str[源代码]#
Get the default header for source AiiDA source code files. Note: is not preceded by comment character.
- 返回:
default AiiDA source file header
- aiida.get_file_header(comment_char: str = '# ') str[源代码]#
Get the default header for source AiiDA source code files.
备注
Prepend by comment character.
- 参数:
comment_char – string put in front of each line
- 返回:
default AiiDA source file header
- aiida.get_strict_version()[源代码]#
Return a distutils StrictVersion instance with the current distribution version
- 返回:
StrictVersion instance with the current version
- 返回类型:
distutils.version.StrictVersion
- aiida.load_ipython_extension(ipython)[源代码]#
Load the AiiDA IPython extension, using
%load_ext aiida.
Subpackages#
- aiida.brokers package
- aiida.calculations package
- aiida.cmdline package
- aiida.common package
- Submodules
CalcInfoCalcJobStateCodeInfoCodeRunModeFileCopyOperationStashModeescape_for_bash()escape_for_sql_like()get_regex_pattern_from_sql()sql_string_match()AiidaExceptionCircusCallErrorClosedStorageConfigurationErrorConfigurationVersionErrorContentNotExistentCorruptStorageDatabaseMigrationErrorDbContentErrorEntryPointErrorFailedErrorFeatureDisabledFeatureNotAvailableHashingErrorIncompatibleDatabaseSchemaIncompatibleStorageSchemaInputValidationErrorIntegrityErrorInternalErrorInvalidEntryPointTypeErrorInvalidOperationLicensingExceptionLoadingEntryPointErrorLockedProfileErrorLockingProfileErrorMissingConfigurationErrorMissingEntryPointErrorModificationNotAllowedMultipleEntryPointErrorMultipleObjectsErrorNotExistentNotExistentAttributeErrorNotExistentKeyErrorOutputParsingErrorParsingErrorPluginInternalErrorProfileConfigurationErrorRemoteOperationErrorStorageBackupErrorStorageMigrationErrorStoringNotAllowedTestsNotAllowedErrorTransportTaskExceptionUniquenessErrorUnreachableStorageUnsupportedSpeciesErrorValidationErrorAttributeDictAttributeDict.__annotations__AttributeDict.__deepcopy__()AttributeDict.__delattr__()AttributeDict.__dict__AttributeDict.__dir__()AttributeDict.__getattr__()AttributeDict.__getstate__()AttributeDict.__init__()AttributeDict.__module__AttributeDict.__repr__()AttributeDict.__setattr__()AttributeDict.__setstate__()AttributeDict.__weakref__
DefaultFieldsAttributeDictDefaultFieldsAttributeDict.__annotations__DefaultFieldsAttributeDict.__getitem__()DefaultFieldsAttributeDict.__module__DefaultFieldsAttributeDict.__setattr__()DefaultFieldsAttributeDict._default_fieldsDefaultFieldsAttributeDict.defaultkeys()DefaultFieldsAttributeDict.extrakeys()DefaultFieldsAttributeDict.get_default_fields()DefaultFieldsAttributeDict.validate()
FixedFieldsAttributeDictFixedFieldsAttributeDict.__annotations__FixedFieldsAttributeDict.__dir__()FixedFieldsAttributeDict.__init__()FixedFieldsAttributeDict.__module__FixedFieldsAttributeDict.__setattr__()FixedFieldsAttributeDict.__setitem__()FixedFieldsAttributeDict._valid_fieldsFixedFieldsAttributeDict.get_valid_fields()
md5_file()md5_from_filelike()sha1_file()FolderFolder.__dict__Folder.__init__()Folder.__module__Folder.__weakref__Folder.abspathFolder.create()Folder.create_file_from_filelike()Folder.create_symlink()Folder.erase()Folder.exists()Folder.folder_limitFolder.get_abs_path()Folder.get_content_list()Folder.get_subfolder()Folder.insert_path()Folder.isdir()Folder.isfile()Folder.mode_dirFolder.mode_fileFolder.open()Folder.remove_path()Folder.replace_with_folder()
SandboxFolderSubmitTestFolder_()_make_hash()_single_digest()chunked_file_hash()float_to_text()get_random_string()make_hash()dump()dumps()load()loads()classpropertyisidentifier()override()override_decorator()type_check()GraphTraversalRuleGraphTraversalRule.__getnewargs__()GraphTraversalRule.__match_args__GraphTraversalRule.__module__GraphTraversalRule.__new__()GraphTraversalRule.__repr__()GraphTraversalRule.__slots__GraphTraversalRule._asdict()GraphTraversalRule._field_defaultsGraphTraversalRule._fieldsGraphTraversalRule._make()GraphTraversalRule._replace()GraphTraversalRule.defaultGraphTraversalRule.directionGraphTraversalRule.link_typeGraphTraversalRule.toggleable
GraphTraversalRulesLinkTypevalidate_link_label()AiidaLoggerTypeCLI_ACTIVECLI_LOG_LEVELLogLevelscapture_logging()configure_logging()evaluate_logging_configuration()get_logging_config()override_log_level()report()PROGRESS_REPORTERProgressReporterAbstractProgressReporterAbstract.__dict__ProgressReporterAbstract.__enter__()ProgressReporterAbstract.__exit__()ProgressReporterAbstract.__init__()ProgressReporterAbstract.__module__ProgressReporterAbstract.__weakref__ProgressReporterAbstract.descProgressReporterAbstract.nProgressReporterAbstract.reset()ProgressReporterAbstract.set_description_str()ProgressReporterAbstract.totalProgressReporterAbstract.update()
ProgressReporterNullcreate_callback()get_progress_reporter()set_progress_bar_tqdm()set_progress_reporter()MetadataField()delta()localtime()make_aware()now()timezone_from_name()ArrayCounterCapturingDatetimePrecisionErrorAccumulatorPrettifierPrettifier.__dict__Prettifier.__init__()Prettifier.__module__Prettifier.__weakref__Prettifier._prettify_label_agr()Prettifier._prettify_label_agr_simple()Prettifier._prettify_label_gnuplot()Prettifier._prettify_label_gnuplot_simple()Prettifier._prettify_label_latex()Prettifier._prettify_label_latex_simple()Prettifier._prettify_label_pass()Prettifier.get_prettifiers()Prettifier.prettifiersPrettifier.prettify()
are_dir_trees_equal()get_class_string()get_new_uuid()get_object_from_string()get_unique_filename()grouper()join_labels()prettify_labels()str_timedelta()strip_prefix()validate_list_of_string_tuples()validate_uuid()AiidaDeprecationWarningAiidaEntryPointWarningAiidaTestWarningwarn_deprecation()
- Submodules
- aiida.engine package
- Subpackages
- Submodules
PastExceptionawait_processes()run()run_get_node()run_get_pk()submit()AiiDAPersisterAiiDAPersister.__abstractmethods__AiiDAPersister.__module__AiiDAPersister._abc_implAiiDAPersister.delete_checkpoint()AiiDAPersister.delete_process_checkpoints()AiiDAPersister.get_checkpoints()AiiDAPersister.get_process_checkpoints()AiiDAPersister.load_checkpoint()AiiDAPersister.save_checkpoint()
ObjectLoaderget_object_loader()ResultAndNodeResultAndNode.__annotations__ResultAndNode.__getnewargs__()ResultAndNode.__match_args__ResultAndNode.__module__ResultAndNode.__new__()ResultAndNode.__orig_bases__ResultAndNode.__repr__()ResultAndNode.__slots__ResultAndNode._asdict()ResultAndNode._field_defaultsResultAndNode._fieldsResultAndNode._make()ResultAndNode._replace()ResultAndNode.nodeResultAndNode.result
ResultAndPkResultAndPk.__annotations__ResultAndPk.__getnewargs__()ResultAndPk.__match_args__ResultAndPk.__module__ResultAndPk.__new__()ResultAndPk.__orig_bases__ResultAndPk.__repr__()ResultAndPk.__slots__ResultAndPk._asdict()ResultAndPk._field_defaultsResultAndPk._fieldsResultAndPk._make()ResultAndPk._replace()ResultAndPk.pkResultAndPk.result
RunnerRunner.__annotations__Runner.__dict__Runner.__enter__()Runner.__exit__()Runner.__init__()Runner.__module__Runner.__weakref__Runner._closedRunner._communicatorRunner._controllerRunner._persisterRunner._poll_process()Runner._run()Runner.call_on_process_finish()Runner.close()Runner.communicatorRunner.controllerRunner.get_process_future()Runner.instantiate_process()Runner.is_closed()Runner.is_daemon_runnerRunner.job_managerRunner.loopRunner.persisterRunner.plugin_version_providerRunner.run()Runner.run_get_node()Runner.run_get_pk()Runner.run_until_complete()Runner.schedule()Runner.start()Runner.stop()Runner.submit()Runner.transport
TransportQueueTransportRequestInterruptableFutureensure_coroutine()exponential_backoff_retry()get_process_state_change_timestamp()instantiate_process()interruptable_task()is_process_function()is_process_scoped()loop_scope()prepare_inputs()set_process_state_change_timestamp()
- aiida.manage package
- Subpackages
- Submodules
ConfigKeys_ContextCache_match_wildcard()_validate_identifier_pattern()disable_caching()enable_caching()get_use_cache()ManagerManager.__dict__Manager.__init__()Manager.__module__Manager.__weakref__Manager.check_version()Manager.create_daemon_runner()Manager.create_runner()Manager.get_backend()Manager.get_broker()Manager.get_communicator()Manager.get_config()Manager.get_daemon_client()Manager.get_option()Manager.get_persister()Manager.get_process_controller()Manager.get_profile()Manager.get_profile_storage()Manager.get_runner()Manager.load_profile()Manager.profile_storage_loadedManager.reset_broker()Manager.reset_profile()Manager.reset_profile_storage()Manager.reset_runner()Manager.set_default_user_email()Manager.set_runner()Manager.unload_profile()
get_manager()ProfileAccessManagerProfileAccessManager.__dict__ProfileAccessManager.__init__()ProfileAccessManager.__module__ProfileAccessManager.__weakref__ProfileAccessManager._clear_stale_pid_files()ProfileAccessManager._get_tracking_files()ProfileAccessManager._raise_if_active()ProfileAccessManager._raise_if_locked()ProfileAccessManager.clear_locks()ProfileAccessManager.is_active()ProfileAccessManager.is_locked()ProfileAccessManager.lock()ProfileAccessManager.request_access()
- aiida.orm package
- Subpackages
- Submodules
AuthInfoAuthInfo.PROPERTY_WORKDIRAuthInfo._CLS_COLLECTIONAuthInfo.__abstractmethods__AuthInfo.__init__()AuthInfo.__module__AuthInfo.__orig_bases__AuthInfo.__parameters__AuthInfo.__qb_fields__AuthInfo.__str__()AuthInfo._abc_implAuthInfo.computerAuthInfo.enabledAuthInfo.fieldsAuthInfo.get_auth_params()AuthInfo.get_metadata()AuthInfo.get_transport()AuthInfo.get_workdir()AuthInfo.set_auth_params()AuthInfo.set_metadata()AuthInfo.user
AuthInfoCollectionAutogroupManagerAutogroupManager.__dict__AutogroupManager.__init__()AutogroupManager.__module__AutogroupManager.__weakref__AutogroupManager._matches()AutogroupManager.disable()AutogroupManager.enable()AutogroupManager.get_exclude()AutogroupManager.get_group_label_prefix()AutogroupManager.get_include()AutogroupManager.get_or_create_group()AutogroupManager.is_enabledAutogroupManager.is_to_be_grouped()AutogroupManager.set_exclude()AutogroupManager.set_group_label_prefix()AutogroupManager.set_include()AutogroupManager.validate()
CommentComment._CLS_COLLECTIONComment.__abstractmethods__Comment.__init__()Comment.__module__Comment.__orig_bases__Comment.__parameters__Comment.__qb_fields__Comment.__str__()Comment._abc_implComment.contentComment.ctimeComment.fieldsComment.mtimeComment.nodeComment.set_content()Comment.set_mtime()Comment.set_user()Comment.userComment.uuid
CommentCollectionComputerComputer.PROPERTY_MINIMUM_SCHEDULER_POLL_INTERVALComputer.PROPERTY_MINIMUM_SCHEDULER_POLL_INTERVAL__DEFAULTComputer.PROPERTY_SHEBANGComputer.PROPERTY_WORKDIRComputer._CLS_COLLECTIONComputer.__abstractmethods__Computer.__init__()Computer.__module__Computer.__orig_bases__Computer.__parameters__Computer.__qb_fields__Computer.__repr__()Computer.__str__()Computer._abc_implComputer._append_text_validator()Computer._default_mpiprocs_per_machine_validator()Computer._description_validator()Computer._hostname_validator()Computer._label_validator()Computer._loggerComputer._mpirun_command_validator()Computer._prepend_text_validator()Computer._scheduler_type_validator()Computer._transport_type_validator()Computer._workdir_validator()Computer.configure()Computer.copy()Computer.default_memory_per_machine_validator()Computer.delete_property()Computer.descriptionComputer.fieldsComputer.get_append_text()Computer.get_authinfo()Computer.get_configuration()Computer.get_default_memory_per_machine()Computer.get_default_mpiprocs_per_machine()Computer.get_minimum_job_poll_interval()Computer.get_mpirun_command()Computer.get_prepend_text()Computer.get_property()Computer.get_scheduler()Computer.get_shebang()Computer.get_transport()Computer.get_transport_class()Computer.get_use_double_quotes()Computer.get_workdir()Computer.hostnameComputer.is_configuredComputer.is_user_configured()Computer.is_user_enabled()Computer.labelComputer.loggerComputer.metadataComputer.scheduler_typeComputer.set_append_text()Computer.set_default_memory_per_machine()Computer.set_default_mpiprocs_per_machine()Computer.set_minimum_job_poll_interval()Computer.set_mpirun_command()Computer.set_prepend_text()Computer.set_property()Computer.set_shebang()Computer.set_use_double_quotes()Computer.set_workdir()Computer.store()Computer.transport_typeComputer.uuidComputer.validate()
ComputerCollectionConvertIteratorConvertIterator.__abstractmethods__ConvertIterator.__dict__ConvertIterator.__getitem__()ConvertIterator.__init__()ConvertIterator.__iter__()ConvertIterator.__len__()ConvertIterator.__module__ConvertIterator.__next__()ConvertIterator.__weakref__ConvertIterator._abc_implConvertIterator._genfunction()
_()get_orm_entity()CollectionCollection.__abstractmethods__Collection.__call__()Collection.__dict__Collection.__init__()Collection.__module__Collection.__orig_bases__Collection.__parameters__Collection.__weakref__Collection._abc_implCollection._entity_base_cls()Collection.all()Collection.backendCollection.count()Collection.entity_typeCollection.find()Collection.get()Collection.get_cached()Collection.query()
EntityEntity._CLS_COLLECTIONEntity.__abstractmethods__Entity.__annotations__Entity.__dict__Entity.__getstate__()Entity.__init__()Entity.__module__Entity.__orig_bases__Entity.__parameters__Entity.__qb_fields__Entity.__weakref__Entity._abc_implEntity.backendEntity.backend_entityEntity.collectionEntity.fieldsEntity.get()Entity.get_collection()Entity.idEntity.initialize()Entity.is_storedEntity.objectsEntity.pkEntity.store()
EntityTypesfrom_backend_entity()EntityExtrasEntityExtras.__contains__()EntityExtras.__dict__EntityExtras.__init__()EntityExtras.__module__EntityExtras.__weakref__EntityExtras.allEntityExtras.clear()EntityExtras.delete()EntityExtras.delete_many()EntityExtras.get()EntityExtras.get_many()EntityExtras.items()EntityExtras.keys()EntityExtras.reset()EntityExtras.set()EntityExtras.set_many()
EntityFieldMetaQbArrayFieldQbArrayField.__dict__QbArrayField.__module__QbArrayField.__weakref__QbArrayField._backend_keyQbArrayField._docQbArrayField._dtypeQbArrayField._is_attributeQbArrayField._is_subscriptableQbArrayField._keyQbArrayField.contains()QbArrayField.longer()QbArrayField.of_length()QbArrayField.shorter()
QbAttrFieldQbDictFieldQbFieldQbField.__annotations__QbField.__eq__()QbField.__hash__()QbField.__init__()QbField.__module__QbField.__ne__()QbField.__repr__()QbField.__slots__QbField.__str__()QbField._backend_keyQbField._docQbField._dtypeQbField._get_dtype_as_str()QbField._is_attributeQbField._is_subscriptableQbField._keyQbField.annotationQbField.backend_keyQbField.docQbField.dtypeQbField.in_()QbField.is_attributeQbField.is_subscriptableQbField.key
QbFieldArgumentsQbFieldArguments.__annotations__QbFieldArguments.__dict__QbFieldArguments.__module__QbFieldArguments.__optional_keys__QbFieldArguments.__orig_bases__QbFieldArguments.__required_keys__QbFieldArguments.__total__QbFieldArguments.__weakref__QbFieldArguments.aliasQbFieldArguments.docQbFieldArguments.dtypeQbFieldArguments.is_attributeQbFieldArguments.is_subscriptableQbFieldArguments.key
QbFieldFiltersQbFieldFilters._()QbFieldFilters.__and__()QbFieldFilters.__contains__()QbFieldFilters.__eq__()QbFieldFilters.__getitem__()QbFieldFilters.__hash__QbFieldFilters.__init__()QbFieldFilters.__invert__()QbFieldFilters.__module__QbFieldFilters.__or__()QbFieldFilters.__repr__()QbFieldFilters.__slots__QbFieldFilters._resolve_redundancy()QbFieldFilters.add_filters()QbFieldFilters.as_dict()QbFieldFilters.filtersQbFieldFilters.items()
QbFieldsQbNumericFieldQbNumericField.__annotations__QbNumericField.__dict__QbNumericField.__ge__()QbNumericField.__gt__()QbNumericField.__le__()QbNumericField.__lt__()QbNumericField.__module__QbNumericField.__weakref__QbNumericField._backend_keyQbNumericField._docQbNumericField._dtypeQbNumericField._is_attributeQbNumericField._is_subscriptableQbNumericField._key
QbStrFieldadd_field()extract_root_type()AutoGroupGroupGroup._CLS_COLLECTIONGroup.__abstractmethods__Group.__annotations__Group.__getattr__()Group.__init__()Group.__module__Group.__orig_bases__Group.__parameters__Group.__qb_fields__Group.__repr__()Group.__str__()Group.__type_stringGroup._abc_implGroup._deprecated_extra_methodsGroup._type_stringGroup.add_nodes()Group.baseGroup.clear()Group.count()Group.descriptionGroup.entry_pointGroup.fieldsGroup.is_emptyGroup.is_user_defined()Group.labelGroup.nodesGroup.remove_nodes()Group.store()Group.type_stringGroup.userGroup.uuid
GroupBaseGroupCollectionImportGroupUpfFamilyload_group_class()LogLogCollectionLogCollection.__abstractmethods__LogCollection.__module__LogCollection.__orig_bases__LogCollection.__parameters__LogCollection._abc_implLogCollection._entity_base_cls()LogCollection.create_entry_from_record()LogCollection.delete()LogCollection.delete_all()LogCollection.delete_many()LogCollection.get_logs_for()
OrderSpecifier()ClassifierClassifier.__annotations__Classifier.__getnewargs__()Classifier.__match_args__Classifier.__module__Classifier.__new__()Classifier.__orig_bases__Classifier.__repr__()Classifier.__slots__Classifier._asdict()Classifier._field_defaultsClassifier._fieldsClassifier._make()Classifier._replace()Classifier.ormclass_type_stringClassifier.process_type_string
QueryBuilderQueryBuilder._EDGE_TAG_DELIMQueryBuilder._VALID_PROJECTION_KEYSQueryBuilder.__deepcopy__()QueryBuilder.__dict__QueryBuilder.__init__()QueryBuilder.__module__QueryBuilder.__repr__()QueryBuilder.__str__()QueryBuilder.__weakref__QueryBuilder._add_group_type_filter()QueryBuilder._add_node_type_filter()QueryBuilder._add_process_type_filter()QueryBuilder._get_aiida_entity_res()QueryBuilder._get_unique_tag()QueryBuilder._init_project_map()QueryBuilder._process_filters()QueryBuilder.add_filter()QueryBuilder.add_projection()QueryBuilder.all()QueryBuilder.analyze_query()QueryBuilder.append()QueryBuilder.as_dict()QueryBuilder.as_sql()QueryBuilder.backendQueryBuilder.children()QueryBuilder.count()QueryBuilder.debug()QueryBuilder.dict()QueryBuilder.distinct()QueryBuilder.first()QueryBuilder.from_dict()QueryBuilder.get_used_tags()QueryBuilder.inputs()QueryBuilder.iterall()QueryBuilder.iterdict()QueryBuilder.limit()QueryBuilder.offset()QueryBuilder.one()QueryBuilder.order_by()QueryBuilder.outputs()QueryBuilder.parents()QueryBuilder.queryhelpQueryBuilder.set_debug()
_QueryTagMap_get_group_type_filter()_get_node_type_filter()_get_ormclass()_get_ormclass_from_cls()_get_ormclass_from_str()_get_process_type_filter()UserUser._CLS_COLLECTIONUser.__abstractmethods__User.__init__()User.__module__User.__orig_bases__User.__parameters__User.__qb_fields__User.__str__()User._abc_implUser.emailUser.fieldsUser.first_nameUser.get_full_name()User.get_short_name()User.institutionUser.is_defaultUser.last_nameUser.normalize_email()User.uuid
UserCollection
- aiida.parsers package
- Subpackages
- Submodules
ParserParser.CACHE_VERSIONParser.__abstractmethods__Parser.__annotations__Parser.__dict__Parser.__init__()Parser.__module__Parser.__weakref__Parser._abc_implParser.exit_codesParser.get_outputs_for_parsing()Parser.loggerParser.nodeParser.out()Parser.outputsParser.parse()Parser.parse_from_node()Parser.retrieved
- aiida.plugins package
- Submodules
EntryPointFormatconvert_potentially_deprecated_entry_point()eps()eps_select()format_entry_point_string()get_entry_point()get_entry_point_from_class()get_entry_point_from_string()get_entry_point_groups()get_entry_point_names()get_entry_point_string_format()get_entry_point_string_from_class()get_entry_points()is_registered_entry_point()is_valid_entry_point_string()load_entry_point()load_entry_point_from_string()parse_entry_point()parse_entry_point_string()validate_registered_entry_points()BaseFactory()BrokerFactory()CalcJobImporterFactory()CalculationFactory()DataFactory()DbImporterFactory()GroupFactory()OrbitalFactory()ParserFactory()SchedulerFactory()StorageFactory()TransportFactory()WorkflowFactory()raise_invalid_type_error()PluginVersionProvider
- Submodules
- aiida.repository package
- Subpackages
- Submodules
FileFileTypeRepositoryRepository.__dict__Repository.__init__()Repository.__module__Repository.__str__()Repository.__weakref__Repository._file_clsRepository._insert_file()Repository._pre_process_path()Repository.backendRepository.clone()Repository.copy_tree()Repository.create_directory()Repository.delete()Repository.delete_object()Repository.erase()Repository.flatten()Repository.from_serialized()Repository.get_directory()Repository.get_file()Repository.get_file_keys()Repository.get_object()Repository.get_object_content()Repository.has_object()Repository.hash()Repository.initialise()Repository.is_empty()Repository.is_initialisedRepository.list_object_names()Repository.list_objects()Repository.open()Repository.put_object_from_file()Repository.put_object_from_filelike()Repository.put_object_from_tree()Repository.reset()Repository.serialize()Repository.set_backend()Repository.uuidRepository.walk()
- aiida.restapi package
- Subpackages
- Submodules
AiidaApiAppBaseResourceBaseResource.BaseTranslatorBaseResource.__annotations__BaseResource.__init__()BaseResource.__module__BaseResource._load_and_verify()BaseResource._parse_pk_uuidBaseResource._translator_classBaseResource.get()BaseResource.load_profile()BaseResource.method_decoratorsBaseResource.methodsBaseResource.parse_path()BaseResource.parse_pk_uuidBaseResource.parse_query_string()BaseResource.unquote_request()
CalcJobNodeComputerGroupNodeProcessNodeQueryBuilderServerInfoUserconfigure_api()run_api()
- aiida.schedulers package
- Subpackages
- Submodules
JobInfoJobInfo.__annotations__JobInfo.__module__JobInfo._default_fieldsJobInfo._deserialize_date()JobInfo._deserialize_job_state()JobInfo._serialize_date()JobInfo._serialize_job_state()JobInfo._special_serializersJobInfo.deserialize_field()JobInfo.get_dict()JobInfo.load_from_dict()JobInfo.load_from_serialized()JobInfo.serialize()JobInfo.serialize_field()
JobResourceJobResource.__abstractmethods__JobResource.__module__JobResource._abc_implJobResource._default_fieldsJobResource.accepts_default_memory_per_machine()JobResource.accepts_default_mpiprocs_per_machine()JobResource.get_tot_num_mpiprocs()JobResource.get_valid_keys()JobResource.validate_resources()
JobStateJobTemplateJobTemplateCodeInfoJobTemplateCodeInfo.__annotations__JobTemplateCodeInfo.__dataclass_fields__JobTemplateCodeInfo.__dataclass_params__JobTemplateCodeInfo.__dict__JobTemplateCodeInfo.__eq__()JobTemplateCodeInfo.__hash__JobTemplateCodeInfo.__init__()JobTemplateCodeInfo.__match_args__JobTemplateCodeInfo.__module__JobTemplateCodeInfo.__repr__()JobTemplateCodeInfo.__weakref__JobTemplateCodeInfo.cmdline_paramsJobTemplateCodeInfo.join_filesJobTemplateCodeInfo.prepend_cmdline_paramsJobTemplateCodeInfo.stderr_nameJobTemplateCodeInfo.stdin_nameJobTemplateCodeInfo.stdout_nameJobTemplateCodeInfo.use_double_quotesJobTemplateCodeInfo.wrap_cmdline_params
MachineInfoNodeNumberJobResourceNodeNumberJobResource.__abstractmethods__NodeNumberJobResource.__annotations__NodeNumberJobResource.__init__()NodeNumberJobResource.__module__NodeNumberJobResource._abc_implNodeNumberJobResource._default_fieldsNodeNumberJobResource.accepts_default_mpiprocs_per_machine()NodeNumberJobResource.get_tot_num_mpiprocs()NodeNumberJobResource.get_valid_keys()NodeNumberJobResource.validate_resources()
ParEnvJobResourceParEnvJobResource.__abstractmethods__ParEnvJobResource.__annotations__ParEnvJobResource.__init__()ParEnvJobResource.__module__ParEnvJobResource._abc_implParEnvJobResource._default_fieldsParEnvJobResource.accepts_default_mpiprocs_per_machine()ParEnvJobResource.get_tot_num_mpiprocs()ParEnvJobResource.validate_resources()
SchedulerScheduler.__abstractmethods__Scheduler.__annotations__Scheduler.__dict__Scheduler.__init__()Scheduler.__module__Scheduler.__str__()Scheduler.__weakref__Scheduler._abc_implScheduler._featuresScheduler._get_detailed_job_info_command()Scheduler._get_joblist_command()Scheduler._get_kill_command()Scheduler._get_run_line()Scheduler._get_submit_command()Scheduler._get_submit_script_environment_variables()Scheduler._get_submit_script_footer()Scheduler._get_submit_script_header()Scheduler._job_resource_classScheduler._loggerScheduler._parse_joblist_output()Scheduler._parse_kill_output()Scheduler._parse_submit_output()Scheduler.create_job_resource()Scheduler.get_detailed_job_info()Scheduler.get_feature()Scheduler.get_jobs()Scheduler.get_short_doc()Scheduler.get_submit_script()Scheduler.job_resource_classScheduler.kill()Scheduler.loggerScheduler.parse_output()Scheduler.preprocess_resources()Scheduler.set_transport()Scheduler.submit_from_script()Scheduler.transportScheduler.validate_resources()
SchedulerErrorSchedulerParsingError
- aiida.sphinxext package
setup()- Submodules
AiidaCalcJobDirectiveAiidaCalcJobDocumentersetup_extension()AiidaProcessDirectiveAiidaProcessDirective.EXPAND_NAMESPACES_FLAGAiidaProcessDirective.HIDE_UNSTORED_INPUTS_FLAGAiidaProcessDirective.__annotations__AiidaProcessDirective.__module__AiidaProcessDirective.annotationAiidaProcessDirective.build_content()AiidaProcessDirective.build_doctree()AiidaProcessDirective.build_node_tree()AiidaProcessDirective.build_outline_doctree()AiidaProcessDirective.build_outline_lines()AiidaProcessDirective.build_port_content()AiidaProcessDirective.build_portnamespace_doctree()AiidaProcessDirective.build_signature()AiidaProcessDirective.final_argument_whitespaceAiidaProcessDirective.format_valid_types()AiidaProcessDirective.has_contentAiidaProcessDirective.initialize()AiidaProcessDirective.option_specAiidaProcessDirective.optional_argumentsAiidaProcessDirective.required_argumentsAiidaProcessDirective.run()AiidaProcessDirective.signature
AiidaProcessDocumenter_is_metadata()_is_non_db()setup_extension()AiidaWorkChainDocumenterAiidaWorkchainDirectivesetup_extension()
- aiida.storage package
- aiida.tools package
- Subpackages
- aiida.tools.archive package
- aiida.tools.calculations package
- aiida.tools.data package
- aiida.tools.dbexporters package
- aiida.tools.dbimporters package
- aiida.tools.graph package
- aiida.tools.groups package
- aiida.tools.ipython package
- aiida.tools.pytest_fixtures package
- aiida.tools.query package
- aiida.tools.visualization package
- Subpackages
- aiida.transports package
- Subpackages
- Submodules
common_params()configure_computer_main()create_configure_cmd()create_option()interactive_default()list_transport_options()match_comp_transport()transport_option_default()transport_options()TransportTransport.DEFAULT_MINIMUM_JOB_POLL_INTERVALTransport._DEFAULT_SAFE_OPEN_INTERVALTransport._MAGIC_CHECKTransport.__abstractmethods__Transport.__annotations__Transport.__dict__Transport.__enter__()Transport.__exit__()Transport.__init__()Transport.__module__Transport.__repr__()Transport.__str__()Transport.__weakref__Transport._abc_implTransport._common_auth_optionsTransport._exec_command_internal()Transport._get_safe_interval_suggestion_string()Transport._get_use_login_shell_suggestion_string()Transport._gotocomputer_string()Transport._valid_auth_optionsTransport._valid_auth_paramsTransport.auth_optionsTransport.chdir()Transport.chmod()Transport.chown()Transport.close()Transport.copy()Transport.copy_from_remote_to_remote()Transport.copyfile()Transport.copytree()Transport.exec_command_wait()Transport.exec_command_wait_bytes()Transport.get()Transport.get_attribute()Transport.get_mode()Transport.get_safe_open_interval()Transport.get_short_doc()Transport.get_valid_auth_params()Transport.getcwd()Transport.getfile()Transport.gettree()Transport.glob()Transport.glob0()Transport.glob1()Transport.gotocomputer_command()Transport.has_magic()Transport.iglob()Transport.is_openTransport.isdir()Transport.isfile()Transport.listdir()Transport.listdir_withattributes()Transport.loggerTransport.makedirs()Transport.mkdir()Transport.normalize()Transport.open()Transport.path_exists()Transport.put()Transport.putfile()Transport.puttree()Transport.remove()Transport.rename()Transport.rmdir()Transport.rmtree()Transport.set_logger_extra()Transport.symlink()Transport.whoami()
TransportInternalErrorvalidate_positive_number()FileAttribute_DetachedProxyCommandcopy_from_remote_to_remote()
- aiida.workflows package
Submodules#
Expose the AiiDA CLI, for usage as python -m aiida