Overview of public API#
The top-level package of the aiida-core
distribution is called aiida
.
It contains various sub-packages that we refer to as “second-level packages”.
Warning
The interface and implementation of resources that are not considered part of the public API can change between minor AiiDA releases, and can even be moved or fully removed, without a deprecation period whatsoever. Be aware that scripts or AiiDA plugins that rely on such resources, can therefore break unexpectedly in between minor AiiDA releases.
Below we provide a list of the resources per second-level package that are exposed in this way.
If a module is mentioned, then all the resources defined in its __all__
are included
aiida.cmdline
#
- cmdline.__all__ = ('AbsolutePathParamType', 'CalculationParamType', 'CodeParamType', 'ComputerParamType', 'ConfigOptionParamType', 'DataParamType', 'DynamicEntryPointCommandGroup', 'EmailType', 'EntryPointType', 'FileOrUrl', 'GroupParamType', 'HostnameType', 'IdentifierParamType', 'LabelStringType', 'LazyChoice', 'MpirunCommandParamType', 'MultipleValueParamType', 'NodeParamType', 'NonEmptyStringParamType', 'PathOrUrl', 'PluginParamType', 'ProcessParamType', 'ProfileParamType', 'ShebangParamType', 'UserParamType', 'VerdiCommandGroup', 'WorkflowParamType', 'dbenv', 'echo_critical', 'echo_dictionary', 'echo_error', 'echo_info', 'echo_report', 'echo_success', 'echo_warning', 'format_call_graph', 'is_verbose', 'only_if_daemon_running', 'with_dbenv')#
Since some click
argument and option decorators clash, these may be imported at a lower level:
- arguments.__all__ = ('CALCULATION', 'CALCULATIONS', 'CODE', 'CODES', 'COMPUTER', 'COMPUTERS', 'CONFIG_OPTION', 'DATA', 'DATUM', 'GROUP', 'GROUPS', 'INPUT_FILE', 'LABEL', 'NODE', 'NODES', 'OUTPUT_FILE', 'OverridableArgument', 'PROCESS', 'PROCESSES', 'PROFILE', 'PROFILES', 'USER', 'WORKFLOW', 'WORKFLOWS')#
- options.__all__ = ('ALL', 'ALL_STATES', 'ALL_USERS', 'APPEND_TEXT', 'ARCHIVE_FORMAT', 'BROKER_HOST', 'BROKER_PASSWORD', 'BROKER_PORT', 'BROKER_PROTOCOL', 'BROKER_USERNAME', 'BROKER_VIRTUAL_HOST', 'CALCULATION', 'CALCULATIONS', 'CALC_JOB_STATE', 'CODE', 'CODES', 'COMPUTER', 'COMPUTERS', 'CONFIG_FILE', 'ConfigFileOption', 'DATA', 'DATUM', 'DB_BACKEND', 'DB_ENGINE', 'DB_HOST', 'DB_NAME', 'DB_PASSWORD', 'DB_PORT', 'DB_USERNAME', 'DEBUG', 'DESCRIPTION', 'DICT_FORMAT', 'DICT_KEYS', 'DRY_RUN', 'EXIT_STATUS', 'EXPORT_FORMAT', 'FAILED', 'FORCE', 'FORMULA_MODE', 'FREQUENCY', 'GROUP', 'GROUPS', 'GROUP_CLEAR', 'HOSTNAME', 'IDENTIFIER', 'INPUT_FORMAT', 'INPUT_PLUGIN', 'LABEL', 'LIMIT', 'MultipleValueOption', 'NODE', 'NODES', 'NON_INTERACTIVE', 'OLDER_THAN', 'ORDER_BY', 'ORDER_DIRECTION', 'OverridableOption', 'PAST_DAYS', 'PAUSED', 'PORT', 'PREPEND_TEXT', 'PRINT_TRACEBACK', 'PROCESS_LABEL', 'PROCESS_STATE', 'PROFILE', 'PROFILE_ONLY_CONFIG', 'PROFILE_SET_DEFAULT', 'PROJECT', 'RAW', 'REPOSITORY_PATH', 'SCHEDULER', 'SILENT', 'TIMEOUT', 'TRAJECTORY_INDEX', 'TRANSPORT', 'TRAVERSAL_RULE_HELP_STRING', 'TYPE_STRING', 'USER', 'USER_EMAIL', 'USER_FIRST_NAME', 'USER_INSTITUTION', 'USER_LAST_NAME', 'VERBOSITY', 'VISUALIZATION_FORMAT', 'WAIT', 'WITH_ELEMENTS', 'WITH_ELEMENTS_EXCLUSIVE', 'active_process_states', 'graph_traversal_rules', 'valid_calc_job_states', 'valid_process_states')#
aiida.common
#
- common.__all__ = ('AIIDA_LOGGER', 'AiidaException', 'AttributeDict', 'CalcInfo', 'CalcJobState', 'ClosedStorage', 'CodeInfo', 'CodeRunMode', 'ConfigurationError', 'ConfigurationVersionError', 'ContentNotExistent', 'CorruptStorage', 'DbContentError', 'DefaultFieldsAttributeDict', 'EntryPointError', 'FailedError', 'FeatureDisabled', 'FeatureNotAvailable', 'FixedFieldsAttributeDict', 'GraphTraversalRule', 'GraphTraversalRules', 'HashingError', 'IncompatibleStorageSchema', 'InputValidationError', 'IntegrityError', 'InternalError', 'InvalidEntryPointTypeError', 'InvalidOperation', 'LicensingException', 'LinkType', 'LoadingEntryPointError', 'LockedProfileError', 'LockingProfileError', 'MissingConfigurationError', 'MissingEntryPointError', 'ModificationNotAllowed', 'MultipleEntryPointError', 'MultipleObjectsError', 'NotExistent', 'NotExistentAttributeError', 'NotExistentKeyError', 'OutputParsingError', 'ParsingError', 'PluginInternalError', 'ProfileConfigurationError', 'ProgressReporterAbstract', 'RemoteOperationError', 'StashMode', 'StorageMigrationError', 'StoringNotAllowed', 'TQDM_BAR_FORMAT', 'TestsNotAllowedError', 'TransportTaskException', 'UniquenessError', 'UnsupportedSpeciesError', 'ValidationError', 'create_callback', 'get_progress_reporter', 'override_log_level', 'set_progress_bar_tqdm', 'set_progress_reporter', 'validate_link_label')#
aiida.engine
#
- engine.__all__ = ('AiiDAPersister', 'Awaitable', 'AwaitableAction', 'AwaitableTarget', 'BaseRestartWorkChain', 'CalcJob', 'CalcJobImporter', 'CalcJobOutputPort', 'CalcJobProcessSpec', 'DaemonClient', 'ExitCode', 'ExitCodesNamespace', 'FunctionProcess', 'InputPort', 'InterruptableFuture', 'JobManager', 'JobsList', 'ObjectLoader', 'OutputPort', 'PORT_NAMESPACE_SEPARATOR', 'PastException', 'PortNamespace', 'Process', 'ProcessBuilder', 'ProcessBuilderNamespace', 'ProcessFuture', 'ProcessHandlerReport', 'ProcessSpec', 'ProcessState', 'Runner', 'ToContext', 'WithNonDb', 'WithSerialize', 'WorkChain', 'append_', 'assign_', 'calcfunction', 'construct_awaitable', 'get_daemon_client', 'get_object_loader', 'if_', 'interruptable_task', 'is_process_function', 'process_handler', 'return_', 'run', 'run_get_node', 'run_get_pk', 'submit', 'while_', 'workfunction')#
aiida.manage
#
- manage.__all__ = ('BROKER_DEFAULTS', 'CURRENT_CONFIG_VERSION', 'Config', 'ConfigValidationError', 'MIGRATIONS', 'ManagementApiConnectionError', 'OLDEST_COMPATIBLE_CONFIG_VERSION', 'Option', 'Profile', 'RabbitmqManagementClient', 'check_and_migrate_config', 'config_needs_migrating', 'config_schema', 'disable_caching', 'downgrade_config', 'enable_caching', 'get_current_version', 'get_launch_queue_name', 'get_manager', 'get_message_exchange_name', 'get_option', 'get_option_names', 'get_rmq_url', 'get_task_exchange_name', 'get_use_cache', 'parse_option', 'upgrade_config')#
aiida.orm
#
- orm.__all__ = ('ASCENDING', 'AbstractCode', 'AbstractNodeMeta', 'ArrayData', 'AttributeManager', 'AuthInfo', 'AutoGroup', 'BandsData', 'BaseType', 'Bool', 'CalcFunctionNode', 'CalcJobNode', 'CalcJobResultManager', 'CalculationEntityLoader', 'CalculationNode', 'CifData', 'Code', 'CodeEntityLoader', 'Collection', 'Comment', 'Computer', 'ComputerEntityLoader', 'ContainerizedCode', 'DESCENDING', 'Data', 'Dict', 'Entity', 'EntityExtras', 'EntityTypes', 'EnumData', 'Float', 'FolderData', 'Group', 'GroupEntityLoader', 'ImportGroup', 'InstalledCode', 'Int', 'JsonableData', 'Kind', 'KpointsData', 'LinkManager', 'LinkPair', 'LinkTriple', 'List', 'Log', 'Node', 'NodeAttributes', 'NodeEntityLoader', 'NodeLinksManager', 'NodeRepository', 'NumericType', 'OrbitalData', 'OrderSpecifier', 'OrmEntityLoader', 'PortableCode', 'ProcessNode', 'ProjectionData', 'QueryBuilder', 'RemoteData', 'RemoteStashData', 'RemoteStashFolderData', 'SinglefileData', 'Site', 'Str', 'StructureData', 'TrajectoryData', 'UpfData', 'UpfFamily', 'User', 'WorkChainNode', 'WorkFunctionNode', 'WorkflowNode', 'XyData', 'cif_from_ase', 'find_bandgap', 'get_loader', 'get_query_type_from_type_string', 'get_type_string_from_class', 'has_pycifrw', 'load_code', 'load_computer', 'load_entity', 'load_group', 'load_node', 'load_node_class', 'pycifrw_from_cif', 'to_aiida_type', 'validate_link')#
aiida.plugins
#
- plugins.__all__ = ('BaseFactory', 'CalcJobImporterFactory', 'CalculationFactory', 'DataFactory', 'DbImporterFactory', 'GroupFactory', 'OrbitalFactory', 'ParserFactory', 'PluginVersionProvider', 'SchedulerFactory', 'StorageFactory', 'TransportFactory', 'WorkflowFactory', 'get_entry_points', 'load_entry_point', 'load_entry_point_from_string', 'parse_entry_point')#
aiida.schedulers
#
- schedulers.__all__ = ('JobInfo', 'JobResource', 'JobState', 'JobTemplate', 'MachineInfo', 'NodeNumberJobResource', 'ParEnvJobResource', 'Scheduler', 'SchedulerError', 'SchedulerParsingError')#
aiida.tools
#
- tools.__all__ = ('CalculationTools', 'DELETE_LOGGER', 'Graph', 'GroupNotFoundError', 'GroupNotUniqueError', 'GroupPath', 'InvalidPath', 'NoGroupsInPathError', 'Orbital', 'RealhydrogenOrbital', 'default_link_styles', 'default_node_styles', 'default_node_sublabels', 'delete_group_nodes', 'delete_nodes', 'get_explicit_kpoints_path', 'get_kpoints_path', 'pstate_node_styles', 'spglib_tuple_to_structure', 'structure_to_spglib_tuple')#