aiida.orm
¶
Package Contents¶
Classes¶
Functions¶
Data¶
API¶
- aiida.orm.ASCENDING = 'asc'¶
- class aiida.orm.AbstractCode(default_calc_job_plugin: str | None = None, append_text: str = '', prepend_text: str = '', use_double_quotes: bool = False, is_hidden: bool = False, **kwargs)¶
Bases:
aiida.orm.nodes.data.data.Data
Initialization
- _KEY_ATTRIBUTE_DEFAULT_CALC_JOB_PLUGIN: str = 'input_plugin'¶
- _KEY_ATTRIBUTE_APPEND_TEXT: str = 'append_text'¶
- _KEY_ATTRIBUTE_PREPEND_TEXT: str = 'prepend_text'¶
- _KEY_ATTRIBUTE_USE_DOUBLE_QUOTES: str = 'use_double_quotes'¶
- _KEY_EXTRA_IS_HIDDEN: str = 'hidden'¶
- abstractmethod can_run_on_computer(computer: aiida.orm.Computer) bool ¶
- abstractmethod get_executable() pathlib.PurePosixPath ¶
- get_executable_cmdline_params(cmdline_params: list[str] | None = None) list ¶
- get_prepend_cmdline_params(mpi_args: list[str] | None = None, extra_mpirun_params: list[str] | None = None) list[str] ¶
- validate_working_directory(folder: aiida.common.folders.Folder)¶
- abstract property full_label: str¶
- property label: str¶
- property default_calc_job_plugin: str | None¶
- property append_text: str¶
- property prepend_text: str¶
- property use_double_quotes: bool¶
- get_builder() aiida.engine.ProcessBuilder ¶
- static cli_validate_label_uniqueness(_, __, value)¶
- classmethod get_cli_options() collections.OrderedDict ¶
- classmethod _get_cli_options() dict ¶
- class aiida.orm.ArrayData(*args, source=None, **kwargs)¶
Bases:
aiida.orm.nodes.data.data.Data
Initialization
- array_prefix = 'array|'¶
- _cached_arrays = None¶
- initialize()¶
- delete_array(name)¶
- get_arraynames()¶
- _arraynames_from_files()¶
- _arraynames_from_properties()¶
- get_shape(name)¶
- get_iterarrays()¶
- get_array(name)¶
- clear_internal_cache()¶
- set_array(name, array)¶
- _validate()¶
- _get_array_entries()¶
- _prepare_json(main_file_name='', comments=True)¶
- class aiida.orm.AttributeManager(node)¶
Initialization
- __dir__()¶
- __iter__()¶
- _get_dict()¶
- __getattr__(name)¶
- __setattr__(name, value)¶
- __getitem__(name)¶
- class aiida.orm.AuthInfo(computer: aiida.orm.Computer, user: aiida.orm.User, backend: Optional[aiida.orm.implementation.StorageBackend] = None)¶
Bases:
aiida.orm.entities.Entity
[aiida.orm.implementation.BackendAuthInfo
,aiida.orm.authinfos.AuthInfoCollection
]Initialization
- _CLS_COLLECTION = None¶
- PROPERTY_WORKDIR = 'workdir'¶
- __str__() str ¶
- property enabled: bool¶
- property computer: aiida.orm.Computer¶
- property user: aiida.orm.User¶
- get_auth_params() Dict[str, Any] ¶
- set_auth_params(auth_params: Dict[str, Any]) None ¶
- get_metadata() Dict[str, Any] ¶
- set_metadata(metadata: Dict[str, Any]) None ¶
- get_workdir() str ¶
- get_transport() aiida.transports.Transport ¶
- class aiida.orm.AutoGroup(label: Optional[str] = None, user: Optional[aiida.orm.User] = None, description: str = '', type_string: Optional[str] = None, backend: Optional[aiida.orm.implementation.StorageBackend] = None)¶
Bases:
aiida.orm.groups.Group
Initialization
- class aiida.orm.BandsData¶
Bases:
aiida.orm.nodes.data.array.kpoints.KpointsData
- set_kpointsdata(kpointsdata)¶
- _validate_bands_occupations(bands, occupations=None, labels=None)¶
- set_bands(bands, units=None, occupations=None, labels=None)¶
- property array_labels¶
- property units¶
- _set_pbc(value)¶
- get_bands(also_occupations=False, also_labels=False)¶
- _get_bandplot_data(cartesian, prettify_format=None, join_symbol=None, get_segments=False, y_origin=0.0)¶
- _prepare_agr_batch(main_file_name='', comments=True, prettify_format=None)¶
- _prepare_dat_multicolumn(main_file_name='', comments=True)¶
- _prepare_dat_blocks(main_file_name='', comments=True)¶
- _matplotlib_get_dict(main_file_name='', comments=True, title='', legend=None, legend2=None, y_max_lim=None, y_min_lim=None, y_origin=0.0, prettify_format=None, **kwargs)¶
- _prepare_mpl_singlefile(*args, **kwargs)¶
- _prepare_mpl_withjson(main_file_name='', *args, **kwargs)¶
- _prepare_mpl_pdf(main_file_name='', *args, **kwargs)¶
- _prepare_mpl_png(main_file_name='', *args, **kwargs)¶
- static _get_mpl_body_template(paths)¶
- show_mpl(**kwargs)¶
- _prepare_gnuplot(main_file_name=None, title='', comments=True, prettify_format=None, y_max_lim=None, y_min_lim=None, y_origin=0.0)¶
- _prepare_agr(main_file_name='', comments=True, setnumber_offset=0, color_number=1, color_number2=2, legend='', title='', y_max_lim=None, y_min_lim=None, y_origin=0.0, prettify_format=None)¶
- _get_band_segments(cartesian)¶
- _prepare_json(main_file_name='', comments=True)¶
- class aiida.orm.BaseType(value=None, **kwargs)¶
Bases:
aiida.orm.nodes.data.data.Data
Initialization
- property value¶
- __str__()¶
- __eq__(other)¶
- new(value=None)¶
- class aiida.orm.Bool¶
Bases:
aiida.orm.nodes.data.base.BaseType
- _type = None¶
- __int__()¶
- __bool__()¶
- class aiida.orm.CalcFunctionNode¶
Bases:
aiida.orm.utils.mixins.FunctionCalculationMixin
,aiida.orm.nodes.process.calculation.calculation.CalculationNode
- _CLS_NODE_LINKS = None¶
- class aiida.orm.CalcJobNode¶
Bases:
aiida.orm.nodes.process.calculation.calculation.CalculationNode
- CALC_JOB_STATE_KEY = 'state'¶
- IMMIGRATED_KEY = 'imported'¶
- REMOTE_WORKDIR_KEY = 'remote_workdir'¶
- RETRIEVE_LIST_KEY = 'retrieve_list'¶
- RETRIEVE_TEMPORARY_LIST_KEY = 'retrieve_temporary_list'¶
- SCHEDULER_JOB_ID_KEY = 'job_id'¶
- SCHEDULER_STATE_KEY = 'scheduler_state'¶
- SCHEDULER_LAST_CHECK_TIME_KEY = 'scheduler_lastchecktime'¶
- SCHEDULER_LAST_JOB_INFO_KEY = 'last_job_info'¶
- SCHEDULER_DETAILED_JOB_INFO_KEY = 'detailed_job_info'¶
- _tools = None¶
- property tools: aiida.tools.calculations.CalculationTools¶
- _updatable_attributes() Tuple[str, ...] ¶
- _hash_ignored_attributes() Tuple[str, ...] ¶
- get_builder_restart() aiida.engine.processes.builder.ProcessBuilder ¶
- property is_imported: bool¶
- get_option(name: str) Optional[Any] ¶
- set_option(name: str, value: Any) None ¶
- get_options() Dict[str, Any] ¶
- set_options(options: Dict[str, Any]) None ¶
- get_state() Optional[aiida.common.datastructures.CalcJobState] ¶
- set_state(state: aiida.common.datastructures.CalcJobState) None ¶
- delete_state() None ¶
- set_remote_workdir(remote_workdir: str) None ¶
- get_remote_workdir() Optional[str] ¶
- static _validate_retrieval_directive(directives: Sequence[Union[str, Tuple[str, str, str]]]) None ¶
- set_retrieve_list(retrieve_list: Sequence[Union[str, Tuple[str, str, str]]]) None ¶
- get_retrieve_list() Optional[Sequence[Union[str, Tuple[str, str, str]]]] ¶
- set_retrieve_temporary_list(retrieve_temporary_list: Sequence[Union[str, Tuple[str, str, str]]]) None ¶
- get_retrieve_temporary_list() Optional[Sequence[Union[str, Tuple[str, str, str]]]] ¶
- set_job_id(job_id: Union[int, str]) None ¶
- get_job_id() Optional[str] ¶
- set_scheduler_state(state: aiida.schedulers.datastructures.JobState) None ¶
- get_scheduler_state() Optional[aiida.schedulers.datastructures.JobState] ¶
- get_scheduler_lastchecktime() Optional[datetime.datetime] ¶
- set_detailed_job_info(detailed_job_info: Optional[dict]) None ¶
- get_detailed_job_info() Optional[dict] ¶
- set_last_job_info(last_job_info: aiida.schedulers.datastructures.JobInfo) None ¶
- get_last_job_info() Optional[aiida.schedulers.datastructures.JobInfo] ¶
- get_authinfo() aiida.orm.authinfos.AuthInfo ¶
- get_transport() aiida.transports.Transport ¶
- get_parser_class() Optional[Type[aiida.parsers.Parser]] ¶
- property link_label_retrieved: str¶
- get_retrieved_node() Optional[aiida.orm.FolderData] ¶
- property res: aiida.orm.utils.calcjob.CalcJobResultManager¶
- get_scheduler_stdout() Optional[AnyStr] ¶
- get_scheduler_stderr() Optional[AnyStr] ¶
- get_description() str ¶
- class aiida.orm.CalcJobResultManager(node)¶
Initialization
- property node¶
- _load_results()¶
- get_results()¶
- __dir__()¶
- __iter__()¶
- __getattr__(name)¶
- __getitem__(name)¶
- class aiida.orm.CalculationEntityLoader¶
Bases:
aiida.orm.utils.loaders.OrmEntityLoader
- orm_base_class()¶
- classmethod _get_query_builder_label_identifier(identifier, classes, operator='==', project='*')¶
- class aiida.orm.CalculationNode(backend: Optional[aiida.orm.implementation.StorageBackend] = None, user: Optional[aiida.orm.users.User] = None, computer: Optional[aiida.orm.computers.Computer] = None, **kwargs: Any)¶
Bases:
aiida.orm.nodes.process.process.ProcessNode
Initialization
- _storable = True¶
- _cachable = True¶
- _unstorable_message = 'storing for this node has been disabled'¶
- property inputs: aiida.orm.utils.managers.NodeLinksManager¶
- property outputs: aiida.orm.utils.managers.NodeLinksManager¶
- class aiida.orm.CifData(ase=None, file=None, filename=None, values=None, scan_type=None, parse_policy=None, **kwargs)¶
Bases:
aiida.orm.nodes.data.singlefile.SinglefileData
Initialization
- _SET_INCOMPATIBILITIES = [('ase', 'file'), ('ase', 'values'), ('file', 'values')]¶
- _SCAN_TYPES = ('standard', 'flex')¶
- _SCAN_TYPE_DEFAULT = 'standard'¶
- _PARSE_POLICIES = ('eager', 'lazy')¶
- _PARSE_POLICY_DEFAULT = 'eager'¶
- _values = None¶
- _ase = None¶
- static read_cif(fileobj, index=-1, **kwargs)¶
- classmethod from_md5(md5, backend=None)¶
- classmethod get_or_create(filename, use_first=False, store_cif=True)¶
- property ase¶
- get_ase(**kwargs)¶
- set_ase(aseatoms)¶
- property values¶
- set_values(values)¶
- parse(scan_type=None)¶
- store(*args, **kwargs)¶
- set_file(file, filename=None)¶
- set_scan_type(scan_type)¶
- set_parse_policy(parse_policy)¶
- get_formulae(mode='sum', custom_tags=None)¶
- get_spacegroup_numbers()¶
- property has_partial_occupancies¶
- property has_attached_hydrogens¶
- property has_undefined_atomic_sites¶
- property has_atomic_sites¶
- property has_unknown_species¶
- generate_md5()¶
- get_structure(converter='pymatgen', store=False, **kwargs)¶
- _prepare_cif(**kwargs)¶
- _get_object_ase()¶
- _get_object_pycifrw()¶
- _validate()¶
- class aiida.orm.Code(remote_computer_exec=None, local_executable=None, input_plugin_name=None, files=None, **kwargs)¶
Bases:
aiida.orm.nodes.data.code.abstract.AbstractCode
Initialization
- HIDDEN_KEY = 'hidden'¶
- can_run_on_computer(computer: aiida.orm.Computer) bool ¶
- get_executable() pathlib.PurePosixPath ¶
- hide()¶
- reveal()¶
- set_files(files)¶
- __str__()¶
- get_computer_label()¶
- property full_label¶
- relabel(new_label)¶
- get_description()¶
- classmethod get_code_helper(label, machinename=None, backend=None)¶
- classmethod get(pk=None, label=None, machinename=None)¶
- classmethod get_from_string(code_string)¶
- classmethod list_for_plugin(plugin, labels=True, backend=None)¶
- _validate()¶
- validate_remote_exec_path()¶
- set_prepend_text(code)¶
- get_prepend_text()¶
- set_input_plugin_name(input_plugin)¶
- get_input_plugin_name()¶
- set_use_double_quotes(use_double_quotes: bool)¶
- get_use_double_quotes() bool ¶
- set_append_text(code)¶
- get_append_text()¶
- set_local_executable(exec_name)¶
- get_local_executable()¶
- set_remote_computer_exec(remote_computer_exec)¶
- get_remote_exec_path()¶
- get_remote_computer()¶
- _set_local()¶
- _set_remote()¶
- is_local()¶
- can_run_on(computer)¶
- get_execname()¶
- class aiida.orm.CodeEntityLoader¶
Bases:
aiida.orm.utils.loaders.OrmEntityLoader
- orm_base_class()¶
- classmethod _get_query_builder_label_identifier(identifier, classes, operator='==', project='*')¶
- class aiida.orm.Collection(entity_class: Type[aiida.orm.entities.EntityType], backend: Optional[aiida.orm.implementation.StorageBackend] = None)¶
Bases:
abc.ABC
,typing.Generic
[aiida.orm.entities.EntityType
]Initialization
- abstractmethod static _entity_base_cls() Type[aiida.orm.entities.EntityType] ¶
- classmethod get_cached(entity_class: Type[aiida.orm.entities.EntityType], backend: aiida.orm.implementation.StorageBackend)¶
- __call__(backend: aiida.orm.implementation.StorageBackend) aiida.orm.entities.CollectionType ¶
- property entity_type: Type[aiida.orm.entities.EntityType]¶
- property backend: aiida.orm.implementation.StorageBackend¶
- query(filters: Optional[aiida.orm.querybuilder.FilterType] = None, order_by: Optional[aiida.orm.querybuilder.OrderByType] = None, limit: Optional[int] = None, offset: Optional[int] = None) aiida.orm.querybuilder.QueryBuilder ¶
- get(**filters: Any) aiida.orm.entities.EntityType ¶
- find(filters: Optional[aiida.orm.querybuilder.FilterType] = None, order_by: Optional[aiida.orm.querybuilder.OrderByType] = None, limit: Optional[int] = None) List[aiida.orm.entities.EntityType] ¶
- all() List[aiida.orm.entities.EntityType] ¶
- count(filters: Optional[aiida.orm.querybuilder.FilterType] = None) int ¶
- class aiida.orm.Comment(node: aiida.orm.Node, user: aiida.orm.User, content: Optional[str] = None, backend: Optional[aiida.orm.implementation.StorageBackend] = None)¶
Bases:
aiida.orm.entities.Entity
[aiida.orm.implementation.BackendComment
,aiida.orm.comments.CommentCollection
]Initialization
- _CLS_COLLECTION = None¶
- __str__() str ¶
- property uuid: str¶
- property ctime: datetime.datetime¶
- property mtime: datetime.datetime¶
- set_mtime(value: datetime.datetime) None ¶
- property node: aiida.orm.Node¶
- property user: aiida.orm.User¶
- set_user(value: aiida.orm.User) None ¶
- property content: str¶
- set_content(value: str) None ¶
- class aiida.orm.Computer(label: Optional[str] = None, hostname: str = '', description: str = '', transport_type: str = '', scheduler_type: str = '', workdir: Optional[str] = None, backend: Optional[aiida.orm.implementation.StorageBackend] = None)¶
Bases:
aiida.orm.entities.Entity
[aiida.orm.implementation.BackendComputer
,aiida.orm.computers.ComputerCollection
]Initialization
- _logger = None¶
- PROPERTY_MINIMUM_SCHEDULER_POLL_INTERVAL = 'minimum_scheduler_poll_interval'¶
- PROPERTY_MINIMUM_SCHEDULER_POLL_INTERVAL__DEFAULT = 10.0¶
- PROPERTY_WORKDIR = 'workdir'¶
- PROPERTY_SHEBANG = 'shebang'¶
- _CLS_COLLECTION = None¶
- __repr__()¶
- __str__()¶
- property uuid: str¶
- property logger: logging.Logger¶
- classmethod _label_validator(label: str) None ¶
- classmethod _hostname_validator(hostname: str) None ¶
- classmethod _description_validator(description: str) None ¶
- classmethod _transport_type_validator(transport_type: str) None ¶
- classmethod _scheduler_type_validator(scheduler_type: str) None ¶
- classmethod _prepend_text_validator(prepend_text: str) None ¶
- classmethod _append_text_validator(append_text: str) None ¶
- classmethod _workdir_validator(workdir: str) None ¶
- _mpirun_command_validator(mpirun_cmd: Union[List[str], Tuple[str, ...]]) None ¶
- validate() None ¶
- classmethod _default_mpiprocs_per_machine_validator(def_cpus_per_machine: Optional[int]) None ¶
- classmethod default_memory_per_machine_validator(def_memory_per_machine: Optional[int]) None ¶
- copy() aiida.orm.computers.Computer ¶
- store() aiida.orm.computers.Computer ¶
- property label: str¶
- property description: str¶
- property hostname: str¶
- property scheduler_type: str¶
- property transport_type: str¶
- property metadata: Dict[str, Any]¶
- delete_property(name: str, raise_exception: bool = True) None ¶
- set_property(name: str, value: Any) None ¶
- get_property(name: str, *args: Any) Any ¶
- get_prepend_text() str ¶
- set_prepend_text(val: str) None ¶
- get_append_text() str ¶
- set_append_text(val: str) None ¶
- get_use_double_quotes() bool ¶
- set_use_double_quotes(val: bool) None ¶
- get_mpirun_command() List[str] ¶
- set_mpirun_command(val: Union[List[str], Tuple[str, ...]]) None ¶
- get_default_mpiprocs_per_machine() Optional[int] ¶
- set_default_mpiprocs_per_machine(def_cpus_per_machine: Optional[int]) None ¶
- get_default_memory_per_machine() Optional[int] ¶
- set_default_memory_per_machine(def_memory_per_machine: Optional[int]) None ¶
- get_minimum_job_poll_interval() float ¶
- set_minimum_job_poll_interval(interval: float) None ¶
- get_workdir() str ¶
- set_workdir(val: str) None ¶
- get_shebang() str ¶
- set_shebang(val: str) None ¶
- get_authinfo(user: aiida.orm.User) aiida.orm.AuthInfo ¶
- property is_configured: bool¶
- is_user_configured(user: aiida.orm.User) bool ¶
- is_user_enabled(user: aiida.orm.User) bool ¶
- get_transport(user: Optional[aiida.orm.User] = None) aiida.transports.Transport ¶
- get_transport_class() Type[aiida.transports.Transport] ¶
- get_scheduler() aiida.schedulers.Scheduler ¶
- configure(user: Optional[aiida.orm.User] = None, **kwargs: Any) aiida.orm.AuthInfo ¶
- get_configuration(user: Optional[aiida.orm.User] = None) Dict[str, Any] ¶
- class aiida.orm.ComputerEntityLoader¶
Bases:
aiida.orm.utils.loaders.OrmEntityLoader
- orm_base_class()¶
- classmethod _get_query_builder_label_identifier(identifier, classes, operator='==', project='*')¶
- class aiida.orm.ContainerizedCode(engine_command: str, image_name: str, **kwargs)¶
Bases:
aiida.orm.nodes.data.code.installed.InstalledCode
Initialization
- _KEY_ATTRIBUTE_ENGINE_COMMAND: str = 'engine_command'¶
- _KEY_ATTRIBUTE_IMAGE_NAME: str = 'image_name'¶
- property filepath_executable: pathlib.PurePosixPath¶
- property engine_command: str¶
- property image_name: str¶
- get_prepend_cmdline_params(mpi_args: list[str] | None = None, extra_mpirun_params: list[str] | None = None) list[str] ¶
- classmethod _get_cli_options() dict ¶
- aiida.orm.DESCENDING = 'desc'¶
- class aiida.orm.Data(*args, source=None, **kwargs)¶
Bases:
aiida.orm.nodes.node.Node
Initialization
- _source_attributes = ['db_name', 'db_uri', 'uri', 'id', 'version', 'extras', 'source_md5', 'description', 'license']¶
- _export_format_replacements: Dict[str, str] = None¶
- _storable = True¶
- _unstorable_message = 'storing for this node has been disabled'¶
- __copy__()¶
- __deepcopy__(memo)¶
- clone()¶
- property source¶
- set_source(source)¶
- property creator¶
- _exportcontent(fileformat, main_file_name='', **kwargs)¶
- export(path, fileformat=None, overwrite=False, **kwargs)¶
- _get_exporters()¶
- classmethod get_export_formats()¶
- importstring(inputstring, fileformat, **kwargs)¶
- importfile(fname, fileformat=None)¶
- _get_importers()¶
- convert(object_format=None, *args)¶
- _get_converters()¶
- class aiida.orm.Dict(value=None, **kwargs)¶
Bases:
aiida.orm.nodes.data.data.Data
Initialization
- __getitem__(key)¶
- __setitem__(key, value)¶
- __eq__(other)¶
- __contains__(key: str) bool ¶
- set_dict(dictionary)¶
- update_dict(dictionary)¶
- get_dict()¶
- keys()¶
- items()¶
- property dict¶
- class aiida.orm.Entity(backend_entity: aiida.orm.entities.BackendEntityType)¶
Bases:
abc.ABC
,typing.Generic
[aiida.orm.entities.BackendEntityType
,aiida.orm.entities.CollectionType
]Initialization
- _CLS_COLLECTION: Type[aiida.orm.entities.CollectionType] = None¶
- objects() aiida.orm.entities.CollectionType ¶
- collection() aiida.orm.entities.CollectionType ¶
- classmethod get(**kwargs)¶
- classmethod from_backend_entity(backend_entity: aiida.orm.entities.BackendEntityType) aiida.orm.entities.EntityType ¶
- __getstate__()¶
- initialize() None ¶
- property id: int¶
- property pk: int¶
- store() aiida.orm.entities.EntityType ¶
- property is_stored: bool¶
- property backend: aiida.orm.implementation.StorageBackend¶
- property backend_entity: aiida.orm.entities.BackendEntityType¶
- class aiida.orm.EntityExtras(entity: Union[aiida.orm.nodes.node.Node, aiida.orm.groups.Group])¶
Initialization
- __contains__(key: str) bool ¶
- property all: Dict[str, Any]¶
- get(key: str, default: Any = _NO_DEFAULT) Any ¶
- get_many(keys: List[str]) List[Any] ¶
- set(key: str, value: Any) None ¶
- set_many(extras: Dict[str, Any]) None ¶
- reset(extras: Dict[str, Any]) None ¶
- delete(key: str) None ¶
- delete_many(keys: List[str]) None ¶
- clear() None ¶
- items() Iterable[Tuple[str, Any]] ¶
- keys() Iterable[str] ¶
- class aiida.orm.EntityTypes(*args, **kwds)¶
Bases:
enum.Enum
Initialization
- AUTHINFO = 'authinfo'¶
- COMMENT = 'comment'¶
- COMPUTER = 'computer'¶
- GROUP = 'group'¶
- LOG = 'log'¶
- NODE = 'node'¶
- USER = 'user'¶
- LINK = 'link'¶
- GROUP_NODE = 'group_node'¶
- class aiida.orm.EnumData(member: enum.Enum, *args, **kwargs)¶
Bases:
aiida.orm.nodes.data.data.Data
Initialization
- KEY_NAME = 'name'¶
- KEY_VALUE = 'value'¶
- KEY_IDENTIFIER = 'identifier'¶
- property name: str¶
- property value: Any¶
- get_enum() Type[aiida.orm.nodes.data.enum.EnumType] ¶
- get_member() aiida.orm.nodes.data.enum.EnumType ¶
- __eq__(other: Any) bool ¶
- class aiida.orm.Float¶
Bases:
aiida.orm.nodes.data.numeric.NumericType
- _type = None¶
- class aiida.orm.FolderData(**kwargs)¶
Bases:
aiida.orm.nodes.data.data.Data
Initialization
- class aiida.orm.Group(label: Optional[str] = None, user: Optional[aiida.orm.User] = None, description: str = '', type_string: Optional[str] = None, backend: Optional[aiida.orm.implementation.StorageBackend] = None)¶
Bases:
aiida.orm.entities.Entity
[aiida.orm.implementation.BackendGroup
,aiida.orm.groups.GroupCollection
]Initialization
- _type_string: ClassVar[Optional[str]] = None¶
- _CLS_COLLECTION = None¶
- base() aiida.orm.groups.GroupBase ¶
- __repr__() str ¶
- __str__() str ¶
- store() aiida.orm.groups.SelfType ¶
- entry_point() Optional[aiida.plugins.entry_point.EntryPoint] ¶
- property uuid: str¶
- property label: str¶
- property description: str¶
- property type_string: str¶
- property user: aiida.orm.User¶
- count() int ¶
- property nodes: aiida.orm.convert.ConvertIterator¶
- property is_empty: bool¶
- clear() None ¶
- add_nodes(nodes: Union[aiida.orm.nodes.Node, Sequence[aiida.orm.nodes.Node]]) None ¶
- remove_nodes(nodes: Union[aiida.orm.nodes.Node, Sequence[aiida.orm.nodes.Node]]) None ¶
- is_user_defined() bool ¶
- _deprecated_extra_methods = None¶
- __getattr__(name: str) Any ¶
- class aiida.orm.GroupEntityLoader¶
Bases:
aiida.orm.utils.loaders.OrmEntityLoader
- orm_base_class()¶
- classmethod _get_query_builder_label_identifier(identifier, classes, operator='==', project='*')¶
- class aiida.orm.ImportGroup(label: Optional[str] = None, user: Optional[aiida.orm.User] = None, description: str = '', type_string: Optional[str] = None, backend: Optional[aiida.orm.implementation.StorageBackend] = None)¶
Bases:
aiida.orm.groups.Group
Initialization
- class aiida.orm.InstalledCode(computer: aiida.orm.Computer, filepath_executable: str, **kwargs)¶
Bases:
aiida.orm.nodes.data.code.legacy.Code
Initialization
- _KEY_ATTRIBUTE_FILEPATH_EXECUTABLE: str = 'filepath_executable'¶
- _validate()¶
- validate_filepath_executable()¶
- can_run_on_computer(computer: aiida.orm.Computer) bool ¶
- get_executable() pathlib.PurePosixPath ¶
- property computer: aiida.orm.Computer¶
- property full_label: str¶
- property filepath_executable: pathlib.PurePosixPath¶
- static cli_validate_label_uniqueness(ctx, _, value)¶
- classmethod _get_cli_options() dict ¶
- class aiida.orm.Int¶
Bases:
aiida.orm.nodes.data.numeric.NumericType
- _type = None¶
- class aiida.orm.JsonableData(obj: aiida.orm.nodes.data.jsonable.JsonSerializableProtocol, *args, **kwargs)¶
Bases:
aiida.orm.nodes.data.data.Data
Initialization
- classmethod _deserialize_float_constants(data: Any)¶
- _get_object() aiida.orm.nodes.data.jsonable.JsonSerializableProtocol ¶
- property obj: aiida.orm.nodes.data.jsonable.JsonSerializableProtocol¶
- class aiida.orm.Kind(**kwargs)¶
Initialization
- get_raw()¶
- reset_mass()¶
- property name¶
- set_automatic_kind_name(tag=None)¶
- compare_with(other_kind)¶
- property mass¶
- property weights¶
- get_symbols_string()¶
- property symbol¶
- property symbols¶
- set_symbols_and_weights(symbols, weights)¶
- property is_alloy¶
- property has_vacancies¶
- __repr__()¶
- __str__()¶
- class aiida.orm.KpointsData¶
Bases:
aiida.orm.nodes.data.array.array.ArrayData
- get_description()¶
- property cell¶
- _set_cell(value)¶
- property pbc¶
- _set_pbc(value)¶
- property labels¶
- _set_labels(value)¶
- _change_reference(kpoints, to_cartesian=True)¶
- set_cell_from_structure(structuredata)¶
- set_cell(cell, pbc=None)¶
- property reciprocal_cell¶
- set_kpoints_mesh(mesh, offset=None)¶
- get_kpoints_mesh(print_list=False)¶
- set_kpoints_mesh_from_density(distance, offset=None, force_parity=False)¶
- property _dimension¶
- _validate_kpoints_weights(kpoints, weights)¶
- set_kpoints(kpoints, cartesian=False, labels=None, weights=None, fill_values=0)¶
- get_kpoints(also_weights=False, cartesian=False)¶
- class aiida.orm.LinkManager(link_triples: List[aiida.orm.utils.links.LinkTriple])¶
Initialization
- __iter__() Iterator[aiida.orm.utils.links.LinkTriple] ¶
- __next__() Generator[aiida.orm.utils.links.LinkTriple, None, None] ¶
- __bool__()¶
- next() Generator[aiida.orm.utils.links.LinkTriple, None, None] ¶
- first() Optional[aiida.orm.utils.links.LinkTriple] ¶
- all() List[aiida.orm.utils.links.LinkTriple] ¶
- all_nodes() List[aiida.orm.Node] ¶
- all_link_pairs() List[aiida.orm.utils.links.LinkPair] ¶
- all_link_labels() List[str] ¶
- get_node_by_label(label: str) aiida.orm.Node ¶
- nested(sort=True)¶
- class aiida.orm.LinkPair¶
Bases:
typing.NamedTuple
- link_type: aiida.common.links.LinkType = None¶
- link_label: str = None¶
- class aiida.orm.LinkTriple¶
Bases:
typing.NamedTuple
- node: aiida.orm.Node = None¶
- link_type: aiida.common.links.LinkType = None¶
- link_label: str = None¶
- class aiida.orm.List(value=None, **kwargs)¶
Bases:
aiida.orm.nodes.data.data.Data
,collections.abc.MutableSequence
Initialization
- _LIST_KEY = 'list'¶
- __getitem__(item)¶
- __setitem__(key, value)¶
- __delitem__(key)¶
- __len__()¶
- __str__()¶
- __eq__(other)¶
- append(value)¶
- extend(value)¶
- insert(i, value)¶
- remove(value)¶
- pop(**kwargs)¶
- index(value)¶
- count(value)¶
- sort(key=None, reverse=False)¶
- reverse()¶
- get_list()¶
- set_list(data)¶
- _using_list_reference()¶
- class aiida.orm.Log(time: datetime.datetime, loggername: str, levelname: str, dbnode_id: int, message: str = '', metadata: Optional[Dict[str, Any]] = None, backend: Optional[aiida.orm.implementation.StorageBackend] = None)¶
Bases:
aiida.orm.entities.Entity
[aiida.orm.implementation.BackendLog
,aiida.orm.logs.LogCollection
]Initialization
- _CLS_COLLECTION = None¶
- property uuid: str¶
- property time: datetime.datetime¶
- property loggername: str¶
- property levelname: str¶
- property dbnode_id: int¶
- property message: str¶
- property metadata: Dict[str, Any]¶
- class aiida.orm.Node(backend: Optional[aiida.orm.implementation.StorageBackend] = None, user: Optional[aiida.orm.users.User] = None, computer: Optional[aiida.orm.computers.Computer] = None, **kwargs: Any)¶
Bases:
aiida.orm.entities.Entity
[aiida.orm.implementation.BackendNode
,aiida.orm.nodes.node.NodeCollection
]Initialization
- _CLS_COLLECTION = None¶
- _CLS_NODE_LINKS = None¶
- _CLS_NODE_CACHING = None¶
- _plugin_type_string: ClassVar[str] = None¶
- _query_type_string: ClassVar[str] = None¶
- _logger: Optional[logging.Logger] = None¶
- _updatable_attributes: Tuple[str, ...] = None¶
- _hash_ignored_attributes: Tuple[str, ...] = None¶
- _cachable = False¶
- _storable = False¶
- _unstorable_message = 'only Data, WorkflowNode, CalculationNode or their subclasses can be stored'¶
- base() aiida.orm.nodes.node.NodeBase ¶
- _check_mutability_attributes(keys: Optional[List[str]] = None) None ¶
- __eq__(other: Any) bool ¶
- __hash__() int ¶
- __repr__() str ¶
- __str__() str ¶
- __copy__()¶
- __deepcopy__(memo)¶
- _validate() bool ¶
- _validate_storability() None ¶
- class_node_type() str ¶
- entry_point() Optional[aiida.plugins.entry_point.EntryPoint] ¶
- property logger: Optional[logging.Logger]¶
- property uuid: str¶
- property node_type: str¶
- property process_type: Optional[str]¶
- property label: str¶
- property description: str¶
- property computer: Optional[aiida.orm.computers.Computer]¶
- property user: aiida.orm.users.User¶
- property ctime: datetime.datetime¶
- property mtime: datetime.datetime¶
- store_all(with_transaction: bool = True) aiida.orm.nodes.node.Node ¶
- store(with_transaction: bool = True) aiida.orm.nodes.node.Node ¶
- _store(with_transaction: bool = True, clean: bool = True) aiida.orm.nodes.node.Node ¶
- _verify_are_parents_stored() None ¶
- _store_from_cache(cache_node: aiida.orm.nodes.node.Node, with_transaction: bool) None ¶
- _add_outputs_from_cache(cache_node: aiida.orm.nodes.node.Node) None ¶
- get_description() str ¶
- property is_valid_cache: bool¶
- _deprecated_repo_methods = None¶
- _deprecated_attr_methods = None¶
- _deprecated_extra_methods = None¶
- _deprecated_comment_methods = None¶
- _deprecated_caching_methods = None¶
- _deprecated_links_methods = None¶
- Collection()¶
- __getattr__(name: str) Any ¶
- class aiida.orm.NodeAttributes(node: aiida.orm.nodes.node.Node)¶
Initialization
- __contains__(key: str) bool ¶
- property all: Dict[str, Any]¶
- get(key: str, default=_NO_DEFAULT) Any ¶
- get_many(keys: List[str]) List[Any] ¶
- set(key: str, value: Any) None ¶
- set_many(attributes: Dict[str, Any]) None ¶
- reset(attributes: Dict[str, Any]) None ¶
- delete(key: str) None ¶
- delete_many(keys: List[str]) None ¶
- clear() None ¶
- items() Iterable[Tuple[str, Any]] ¶
- keys() Iterable[str] ¶
- class aiida.orm.NodeEntityLoader¶
Bases:
aiida.orm.utils.loaders.OrmEntityLoader
- orm_base_class()¶
- classmethod _get_query_builder_label_identifier(identifier, classes, operator='==', project='*')¶
- class aiida.orm.NodeLinksManager(node, link_type, incoming)¶
Initialization
- _namespace_separator = '__'¶
- _construct_attribute_dict(incoming)¶
- _get_keys()¶
- _get_node_by_link_label(label)¶
- __dir__()¶
- __iter__()¶
- __getattr__(name)¶
- __contains__(key)¶
- __getitem__(name)¶
- __str__()¶
- __repr__()¶
- class aiida.orm.NodeRepository(node: aiida.orm.nodes.node.Node)¶
Initialization
- property metadata: Dict[str, Any]¶
- _update_repository_metadata()¶
- _check_mutability()¶
- property _repository: aiida.repository.Repository¶
- _store() None ¶
- _copy(repo: aiida.orm.nodes.repository.NodeRepository) None ¶
- _clone(repo: aiida.orm.nodes.repository.NodeRepository) None ¶
- serialize() Dict ¶
- hash() str ¶
- list_objects(path: Optional[str] = None) List[aiida.repository.File] ¶
- list_object_names(path: Optional[str] = None) List[str] ¶
- open(path: str, mode='r') Iterator[Union[BinaryIO, TextIO]] ¶
- get_object(path: Optional[aiida.orm.nodes.repository.FilePath] = None) aiida.repository.File ¶
- get_object_content(path: str, mode='r') Union[str, bytes] ¶
- put_object_from_bytes(content: bytes, path: str) None ¶
- put_object_from_filelike(handle: io.BufferedReader, path: str)¶
- put_object_from_file(filepath: str, path: str)¶
- put_object_from_tree(filepath: str, path: Optional[str] = None)¶
- walk(path: Optional[aiida.orm.nodes.repository.FilePath] = None) Iterable[Tuple[pathlib.PurePosixPath, List[str], List[str]]] ¶
- glob() Iterable[pathlib.PurePosixPath] ¶
- copy_tree(target: Union[str, pathlib.Path], path: Optional[aiida.orm.nodes.repository.FilePath] = None) None ¶
- delete_object(path: str)¶
- erase()¶
- class aiida.orm.NumericType¶
Bases:
aiida.orm.nodes.data.base.BaseType
- __add__(other)¶
- __radd__(other)¶
- __sub__(other)¶
- __rsub__(other)¶
- __mul__(other)¶
- __rmul__(other)¶
- __div__(other)¶
- __rdiv__(other)¶
- __truediv__(other)¶
- __rtruediv__(other)¶
- __floordiv__(other)¶
- __rfloordiv__(other)¶
- __pow__(power)¶
- __lt__(other)¶
- __le__(other)¶
- __gt__(other)¶
- __ge__(other)¶
- __mod__(other)¶
- __rmod__(other)¶
- __float__()¶
- __int__()¶
- class aiida.orm.OrbitalData¶
Bases:
aiida.orm.nodes.data.data.Data
- clear_orbitals()¶
- get_orbitals(**kwargs)¶
- set_orbitals(orbitals)¶
- aiida.orm.OrderSpecifier(field, direction)¶
- class aiida.orm.OrmEntityLoader¶
- label_ambiguity_breaker = '!'¶
- abstractmethod orm_base_class()¶
- abstractmethod classmethod _get_query_builder_label_identifier(identifier, classes, operator='==', project='*')¶
- classmethod _get_query_builder_id_identifier(identifier, classes)¶
- classmethod _get_query_builder_uuid_identifier(identifier, classes, query_with_dashes)¶
- classmethod get_query_builder(identifier, identifier_type=None, sub_classes=None, query_with_dashes=True, operator='==', project='*')¶
- classmethod get_options(incomplete, project='*')¶
- classmethod load_entity(identifier, identifier_type=None, sub_classes=None, query_with_dashes=True)¶
- classmethod get_query_classes(sub_classes=None)¶
- classmethod infer_identifier_type(value)¶
- class aiida.orm.PortableCode(filepath_executable: str, filepath_files: pathlib.Path, **kwargs)¶
Bases:
aiida.orm.nodes.data.code.legacy.Code
Initialization
- _KEY_ATTRIBUTE_FILEPATH_EXECUTABLE: str = 'filepath_executable'¶
- _validate()¶
- can_run_on_computer(computer: aiida.orm.Computer) bool ¶
- get_executable() pathlib.PurePosixPath ¶
- validate_working_directory(folder: aiida.common.folders.Folder)¶
- property full_label: str¶
- property filepath_executable: pathlib.PurePosixPath¶
- classmethod _get_cli_options() dict ¶
- class aiida.orm.ProcessNode(backend: Optional[aiida.orm.implementation.StorageBackend] = None, user: Optional[aiida.orm.users.User] = None, computer: Optional[aiida.orm.computers.Computer] = None, **kwargs: Any)¶
Bases:
aiida.orm.utils.mixins.Sealable
,aiida.orm.nodes.node.Node
Initialization
- _CLS_NODE_LINKS = None¶
- _CLS_NODE_CACHING = None¶
- CHECKPOINT_KEY = 'checkpoints'¶
- EXCEPTION_KEY = 'exception'¶
- EXIT_MESSAGE_KEY = 'exit_message'¶
- EXIT_STATUS_KEY = 'exit_status'¶
- PROCESS_PAUSED_KEY = 'paused'¶
- PROCESS_LABEL_KEY = 'process_label'¶
- PROCESS_STATE_KEY = 'process_state'¶
- PROCESS_STATUS_KEY = 'process_status'¶
- _unstorable_message = 'only Data, WorkflowNode, CalculationNode or their subclasses can be stored'¶
- __str__() str ¶
- _updatable_attributes() Tuple[str, ...] ¶
- property logger¶
- get_builder_restart() aiida.engine.processes.builder.ProcessBuilder ¶
- property process_class: Type[aiida.engine.processes.Process]¶
- set_process_type(process_type_string: str) None ¶
- property process_label: Optional[str]¶
- set_process_label(label: str) None ¶
- property process_state: Optional[plumpy.process_states.ProcessState]¶
- set_process_state(state: Union[str, plumpy.process_states.ProcessState, None])¶
- property process_status: Optional[str]¶
- set_process_status(status: Optional[str]) None ¶
- property is_terminated: bool¶
- property is_excepted: bool¶
- property is_killed: bool¶
- property is_finished: bool¶
- property is_finished_ok: bool¶
- property is_failed: bool¶
- property exit_status: Optional[int]¶
- set_exit_status(status: Union[None, enum.Enum, int]) None ¶
- property exit_message: Optional[str]¶
- set_exit_message(message: Optional[str]) None ¶
- property exception: Optional[str]¶
- set_exception(exception: str) None ¶
- property checkpoint: Optional[Dict[str, Any]]¶
- set_checkpoint(checkpoint: Dict[str, Any]) None ¶
- delete_checkpoint() None ¶
- property paused: bool¶
- pause() None ¶
- unpause() None ¶
- property called: List[aiida.orm.nodes.process.process.ProcessNode]¶
- property called_descendants: List[aiida.orm.nodes.process.process.ProcessNode]¶
- property caller: Optional[aiida.orm.nodes.process.process.ProcessNode]¶
- class aiida.orm.ProjectionData(*args, source=None, **kwargs)¶
Bases:
aiida.orm.nodes.data.orbital.OrbitalData
,aiida.orm.nodes.data.array.array.ArrayData
Initialization
- _check_projections_bands(projection_array)¶
- set_reference_bandsdata(value)¶
- get_reference_bandsdata()¶
- _find_orbitals_and_indices(**kwargs)¶
- get_pdos(**kwargs)¶
- get_projections(**kwargs)¶
- static _from_index_to_arrayname(index)¶
- set_projectiondata(list_of_orbitals, list_of_projections=None, list_of_energy=None, list_of_pdos=None, tags=None, bands_check=True)¶
- abstractmethod set_orbitals(**kwargs)¶
- class aiida.orm.QueryBuilder(backend: Optional[aiida.orm.implementation.StorageBackend] = None, *, debug: bool = False, path: Optional[Sequence[Union[str, Dict[str, Any], aiida.orm.querybuilder.EntityClsType]]] = (), filters: Optional[Dict[str, aiida.orm.querybuilder.FilterType]] = None, project: Optional[Dict[str, aiida.orm.querybuilder.ProjectType]] = None, limit: Optional[int] = None, offset: Optional[int] = None, order_by: Optional[aiida.orm.querybuilder.OrderByType] = None, distinct: bool = False)¶
Initialization
- _EDGE_TAG_DELIM = '--'¶
- _VALID_PROJECTION_KEYS = ('func', 'cast')¶
- property backend: aiida.orm.implementation.StorageBackend¶
- as_dict(copy: bool = True) aiida.orm.implementation.querybuilder.QueryDictType ¶
- property queryhelp: aiida.orm.implementation.querybuilder.QueryDictType¶
- classmethod from_dict(dct: Dict[str, Any]) aiida.orm.querybuilder.QueryBuilder ¶
- __repr__() str ¶
- __str__() str ¶
- __deepcopy__(memo) aiida.orm.querybuilder.QueryBuilder ¶
- get_used_tags(vertices: bool = True, edges: bool = True) List[str] ¶
- _get_unique_tag(classifiers: List[aiida.orm.querybuilder.Classifier]) str ¶
- append(cls: Optional[Union[aiida.orm.querybuilder.EntityClsType, Sequence[aiida.orm.querybuilder.EntityClsType]]] = None, entity_type: Optional[Union[str, Sequence[str]]] = None, tag: Optional[str] = None, filters: Optional[aiida.orm.querybuilder.FilterType] = None, project: Optional[aiida.orm.querybuilder.ProjectType] = None, subclassing: bool = True, edge_tag: Optional[str] = None, edge_filters: Optional[aiida.orm.querybuilder.FilterType] = None, edge_project: Optional[aiida.orm.querybuilder.ProjectType] = None, outerjoin: bool = False, joining_keyword: Optional[str] = None, joining_value: Optional[Any] = None, orm_base: Optional[str] = None, **kwargs: Any) aiida.orm.querybuilder.QueryBuilder ¶
- order_by(order_by: aiida.orm.querybuilder.OrderByType) aiida.orm.querybuilder.QueryBuilder ¶
- add_filter(tagspec: Union[str, aiida.orm.querybuilder.EntityClsType], filter_spec: aiida.orm.querybuilder.FilterType) aiida.orm.querybuilder.QueryBuilder ¶
- static _process_filters(filters: aiida.orm.querybuilder.FilterType) Dict[str, Any] ¶
- _add_node_type_filter(tagspec: str, classifiers: List[aiida.orm.querybuilder.Classifier], subclassing: bool)¶
- _add_process_type_filter(tagspec: str, classifiers: List[aiida.orm.querybuilder.Classifier], subclassing: bool) None ¶
- _add_group_type_filter(tagspec: str, classifiers: List[aiida.orm.querybuilder.Classifier], subclassing: bool) None ¶
- add_projection(tag_spec: Union[str, aiida.orm.querybuilder.EntityClsType], projection_spec: aiida.orm.querybuilder.ProjectType) None ¶
- set_debug(debug: bool) aiida.orm.querybuilder.QueryBuilder ¶
- debug(msg: str, *objects: Any) None ¶
- limit(limit: Optional[int]) aiida.orm.querybuilder.QueryBuilder ¶
- offset(offset: Optional[int]) aiida.orm.querybuilder.QueryBuilder ¶
- distinct(value: bool = True) aiida.orm.querybuilder.QueryBuilder ¶
- inputs(**kwargs: Any) aiida.orm.querybuilder.QueryBuilder ¶
- outputs(**kwargs: Any) aiida.orm.querybuilder.QueryBuilder ¶
- children(**kwargs: Any) aiida.orm.querybuilder.QueryBuilder ¶
- parents(**kwargs: Any) aiida.orm.querybuilder.QueryBuilder ¶
- as_sql(inline: bool = False) str ¶
- analyze_query(execute: bool = True, verbose: bool = False) str ¶
- static _get_aiida_entity_res(value) Any ¶
- first(flat: bool = False) Optional[list[Any] | Any] ¶
- count() int ¶
- iterall(batch_size: Optional[int] = 100) Iterable[List[Any]] ¶
- iterdict(batch_size: Optional[int] = 100) Iterable[Dict[str, Dict[str, Any]]] ¶
- all(batch_size: Optional[int] = None, flat: bool = False) Union[List[List[Any]], List[Any]] ¶
- one() List[Any] ¶
- dict(batch_size: Optional[int] = None) List[Dict[str, Dict[str, Any]]] ¶
- class aiida.orm.RemoteData(remote_path=None, **kwargs)¶
Bases:
aiida.orm.nodes.data.data.Data
Initialization
- KEY_EXTRA_CLEANED = 'cleaned'¶
- get_remote_path()¶
- set_remote_path(val)¶
- property is_empty¶
- getfile(relpath, destpath)¶
- listdir(relpath='.')¶
- listdir_withattributes(path='.')¶
- _clean(transport=None)¶
- _validate()¶
- get_authinfo()¶
- class aiida.orm.RemoteStashData(stash_mode: aiida.common.datastructures.StashMode, **kwargs)¶
Bases:
aiida.orm.nodes.data.data.Data
Initialization
- _storable = False¶
- property stash_mode: aiida.common.datastructures.StashMode¶
- class aiida.orm.RemoteStashFolderData(stash_mode: aiida.common.datastructures.StashMode, target_basepath: str, source_list: List, **kwargs)¶
Bases:
aiida.orm.nodes.data.remote.stash.base.RemoteStashData
Initialization
- _storable = True¶
- property target_basepath: str¶
- property source_list: Union[List, Tuple]¶
- class aiida.orm.SinglefileData(file, filename=None, **kwargs)¶
Bases:
aiida.orm.nodes.data.data.Data
Initialization
- DEFAULT_FILENAME = 'file.txt'¶
- property filename¶
- open(path=None, mode='r')¶
- get_content()¶
- set_file(file, filename=None)¶
- _validate()¶
- class aiida.orm.Site(**kwargs)¶
Initialization
- get_raw()¶
- get_ase(kinds)¶
- property kind_name¶
- property position¶
- __repr__()¶
- __str__()¶
- class aiida.orm.Str¶
Bases:
aiida.orm.nodes.data.base.BaseType
- _type = None¶
- class aiida.orm.StructureData(cell=None, pbc=None, ase=None, pymatgen=None, pymatgen_structure=None, pymatgen_molecule=None, **kwargs)¶
Bases:
aiida.orm.nodes.data.data.Data
Initialization
- _set_incompatibilities = [('ase', 'cell'), ('ase', 'pbc'), ('ase', 'pymatgen'), ('ase', 'pymatgen_molecule'), ('ase', 'pymatg...¶
- _dimensionality_label = None¶
- _internal_kind_tags = None¶
- get_dimensionality()¶
- set_ase(aseatoms)¶
- set_pymatgen(obj, **kwargs)¶
- set_pymatgen_molecule(mol, margin=5)¶
- set_pymatgen_structure(struct)¶
- _validate()¶
- _prepare_xsf(main_file_name='')¶
- _prepare_cif(main_file_name='')¶
- _prepare_chemdoodle(main_file_name='')¶
- _prepare_xyz(main_file_name='')¶
- _parse_xyz(inputstring)¶
- _adjust_default_cell(vacuum_factor=1.0, vacuum_addition=10.0, pbc=(False, False, False))¶
- get_description()¶
- get_symbols_set()¶
- get_formula(mode='hill', separator='')¶
- get_site_kindnames()¶
- get_composition()¶
- get_ase()¶
- get_pymatgen(**kwargs)¶
- get_pymatgen_structure(**kwargs)¶
- get_pymatgen_molecule()¶
- append_kind(kind)¶
- append_site(site)¶
- append_atom(**kwargs)¶
- clear_kinds()¶
- clear_sites()¶
- property sites¶
- property kinds¶
- get_kind(kind_name)¶
- get_kind_names()¶
- property cell¶
- set_cell(value)¶
- reset_cell(new_cell)¶
- reset_sites_positions(new_positions, conserve_particle=True)¶
- property pbc¶
- set_pbc(value)¶
- property cell_lengths¶
- abstractmethod set_cell_lengths(value)¶
- property cell_angles¶
- abstractmethod set_cell_angles(value)¶
- property is_alloy¶
- property has_vacancies¶
- get_cell_volume()¶
- get_cif(converter='ase', store=False, **kwargs)¶
- _get_object_phonopyatoms()¶
- _get_object_ase()¶
- _get_object_pymatgen(**kwargs)¶
- _get_object_pymatgen_structure(**kwargs)¶
- _get_object_pymatgen_molecule(**kwargs)¶
- class aiida.orm.TrajectoryData(structurelist=None, **kwargs)¶
Bases:
aiida.orm.nodes.data.array.array.ArrayData
Initialization
- _internal_validate(stepids, cells, symbols, positions, times, velocities)¶
- set_trajectory(symbols, positions, stepids=None, cells=None, times=None, velocities=None)¶
- set_structurelist(structurelist)¶
- _validate()¶
- property numsteps¶
- property numsites¶
- get_stepids()¶
- get_times()¶
- get_cells()¶
- property symbols¶
- get_positions()¶
- get_velocities()¶
- get_index_from_stepid(stepid)¶
- get_step_data(index)¶
- get_step_structure(index, custom_kinds=None)¶
- _prepare_xsf(index=None, main_file_name='')¶
- _prepare_cif(trajectory_index=None, main_file_name='')¶
- get_structure(store=False, **kwargs)¶
- get_cif(index=None, **kwargs)¶
- _parse_xyz_pos(inputstring)¶
- _parse_xyz_vel(inputstring)¶
- show_mpl_pos(**kwargs)¶
- show_mpl_heatmap(**kwargs)¶
- class aiida.orm.UpfData(file, filename=None, **kwargs)¶
Bases:
aiida.orm.nodes.data.singlefile.SinglefileData
Initialization
- classmethod get_or_create(filepath, use_first=False, store_upf=True)¶
- store(*args, **kwargs)¶
- classmethod from_md5(md5, backend=None)¶
- set_file(file, filename=None)¶
- get_upf_family_names()¶
- property element¶
- property md5sum¶
- _validate()¶
- _prepare_upf(main_file_name='')¶
- classmethod get_upf_group(group_label)¶
- classmethod get_upf_groups(filter_elements=None, user=None, backend=None)¶
- _prepare_json(main_file_name='')¶
- class aiida.orm.UpfFamily(label: Optional[str] = None, user: Optional[aiida.orm.User] = None, description: str = '', type_string: Optional[str] = None, backend: Optional[aiida.orm.implementation.StorageBackend] = None)¶
Bases:
aiida.orm.groups.Group
Initialization
- class aiida.orm.User(email: str, first_name: str = '', last_name: str = '', institution: str = '', backend: Optional[aiida.orm.implementation.StorageBackend] = None)¶
Bases:
aiida.orm.entities.Entity
[aiida.orm.implementation.BackendUser
,aiida.orm.users.UserCollection
]Initialization
- _CLS_COLLECTION = None¶
- __str__() str ¶
- static normalize_email(email: str) str ¶
- property email: str¶
- property first_name: str¶
- property last_name: str¶
- property institution: str¶
- get_full_name() str ¶
- get_short_name() str ¶
- property uuid: None¶
- class aiida.orm.WorkChainNode¶
Bases:
aiida.orm.nodes.process.workflow.workflow.WorkflowNode
- STEPPER_STATE_INFO_KEY = 'stepper_state_info'¶
- _updatable_attributes() Tuple[str, ...] ¶
- property stepper_state_info: Optional[str]¶
- set_stepper_state_info(stepper_state_info: str) None ¶
- class aiida.orm.WorkFunctionNode¶
Bases:
aiida.orm.utils.mixins.FunctionCalculationMixin
,aiida.orm.nodes.process.workflow.workflow.WorkflowNode
- _CLS_NODE_LINKS = None¶
- class aiida.orm.WorkflowNode(backend: Optional[aiida.orm.implementation.StorageBackend] = None, user: Optional[aiida.orm.users.User] = None, computer: Optional[aiida.orm.computers.Computer] = None, **kwargs: Any)¶
Bases:
aiida.orm.nodes.process.process.ProcessNode
Initialization
- _CLS_NODE_LINKS = None¶
- _storable = True¶
- _unstorable_message = 'storing for this node has been disabled'¶
- property inputs: aiida.orm.utils.managers.NodeLinksManager¶
- property outputs: aiida.orm.utils.managers.NodeLinksManager¶
- class aiida.orm.XyData¶
Bases:
aiida.orm.nodes.data.array.array.ArrayData
- static _arrayandname_validator(array, name, units)¶
- set_x(x_array, x_name, x_units)¶
- set_y(y_arrays, y_names, y_units)¶
- get_x()¶
- get_y()¶
- aiida.orm.cif_from_ase(ase, full_occupancies=False, add_fake_biso=False)¶
- aiida.orm.find_bandgap(bandsdata, number_electrons=None, fermi_energy=None)¶
- aiida.orm.get_loader(orm_class)¶
- aiida.orm.get_query_type_from_type_string(type_string)¶
- aiida.orm.get_type_string_from_class(class_module, class_name)¶
- aiida.orm.has_pycifrw()¶
- aiida.orm.load_code(identifier=None, pk=None, uuid=None, label=None, sub_classes=None, query_with_dashes=True) aiida.orm.Code ¶
- aiida.orm.load_computer(identifier=None, pk=None, uuid=None, label=None, sub_classes=None, query_with_dashes=True) aiida.orm.Computer ¶
- aiida.orm.load_entity(entity_loader=None, identifier=None, pk=None, uuid=None, label=None, sub_classes=None, query_with_dashes=True)¶
- aiida.orm.load_group(identifier=None, pk=None, uuid=None, label=None, sub_classes=None, query_with_dashes=True) aiida.orm.Group ¶
- aiida.orm.load_node(identifier=None, pk=None, uuid=None, label=None, sub_classes=None, query_with_dashes=True) aiida.orm.Node ¶
- aiida.orm.load_node_class(type_string)¶
- aiida.orm.pycifrw_from_cif(datablocks, loops=None, names=None)¶
- aiida.orm.to_aiida_type(value)¶
- aiida.orm.validate_link(source: aiida.orm.Node, target: aiida.orm.Node, link_type: aiida.common.links.LinkType, link_label: str, backend: Optional[aiida.orm.implementation.storage_backend.StorageBackend] = None) None ¶