aiida.orm.nodes.process package

Module with Node sub classes for processes.

Subpackages

• aiida.orm.nodes.process.calculation package
  • Submodules
    • CalcFunctionNode
      • CalcFunctionNode._CLS_NODE_LINKS
      • CalcFunctionNode.__abstractmethods__
      • CalcFunctionNode.__module__
      • CalcFunctionNode.__parameters__
      • CalcFunctionNode.__plugin_type_string
      • CalcFunctionNode.__query_type_string
      • CalcFunctionNode._abc_impl
      • CalcFunctionNode._logger
      • CalcFunctionNode.fields
    • CalcFunctionNodeLinks
      • CalcFunctionNodeLinks.__annotations__
      • CalcFunctionNodeLinks.__module__
      • CalcFunctionNodeLinks.validate_outgoing()
    • CalcJobNode
      • CalcJobNode.CALC_JOB_STATE_KEY
      • CalcJobNode.IMMIGRATED_KEY
      • CalcJobNode.REMOTE_WORKDIR_KEY
      • CalcJobNode.RETRIEVE_LIST_KEY
      • CalcJobNode.RETRIEVE_TEMPORARY_LIST_KEY
      • CalcJobNode.SCHEDULER_DETAILED_JOB_INFO_KEY
      • CalcJobNode.SCHEDULER_JOB_ID_KEY
      • CalcJobNode.SCHEDULER_LAST_CHECK_TIME_KEY
      • CalcJobNode.SCHEDULER_LAST_JOB_INFO_KEY
      • CalcJobNode.SCHEDULER_STATE_KEY
      • CalcJobNode._CLS_NODE_CACHING
      • CalcJobNode.__abstractmethods__
      • CalcJobNode.__module__
      • CalcJobNode.__parameters__
      • CalcJobNode.__plugin_type_string
      • CalcJobNode.__qb_fields__
      • CalcJobNode.__query_type_string
      • CalcJobNode._abc_impl
      • CalcJobNode._hash_ignored_attributes
      • CalcJobNode._logger
      • CalcJobNode._tools
      • CalcJobNode._updatable_attributes
      • CalcJobNode._validate_retrieval_directive()
      • CalcJobNode.delete_state()
      • CalcJobNode.fields
      • CalcJobNode.get_authinfo()
      • CalcJobNode.get_description()
      • CalcJobNode.get_detailed_job_info()
      • CalcJobNode.get_job_id()
      • CalcJobNode.get_last_job_info()
      • CalcJobNode.get_option()
      • CalcJobNode.get_options()
      • CalcJobNode.get_parser_class()
      • CalcJobNode.get_remote_workdir()
      • CalcJobNode.get_retrieve_list()
      • CalcJobNode.get_retrieve_temporary_list()
      • CalcJobNode.get_retrieved_node()
      • CalcJobNode.get_scheduler_lastchecktime()
      • CalcJobNode.get_scheduler_state()
      • CalcJobNode.get_scheduler_stderr()
      • CalcJobNode.get_scheduler_stdout()
      • CalcJobNode.get_state()
      • CalcJobNode.get_transport()
      • CalcJobNode.is_imported
      • CalcJobNode.link_label_retrieved
      • CalcJobNode.res
      • CalcJobNode.set_detailed_job_info()
      • CalcJobNode.set_job_id()
      • CalcJobNode.set_last_job_info()
      • CalcJobNode.set_option()
      • CalcJobNode.set_options()
      • CalcJobNode.set_remote_workdir()
      • CalcJobNode.set_retrieve_list()
      • CalcJobNode.set_retrieve_temporary_list()
      • CalcJobNode.set_scheduler_state()
      • CalcJobNode.set_state()
      • CalcJobNode.tools
    • CalcJobNodeCaching
      • CalcJobNodeCaching.__annotations__
      • CalcJobNodeCaching.__module__
      • CalcJobNodeCaching.get_objects_to_hash()
    • CalculationNode
      • CalculationNode.__abstractmethods__
      • CalculationNode.__module__
      • CalculationNode.__parameters__
      • CalculationNode.__plugin_type_string
      • CalculationNode.__query_type_string
      • CalculationNode._abc_impl
      • CalculationNode._cachable
      • CalculationNode._logger
      • CalculationNode._storable
      • CalculationNode._unstorable_message
      • CalculationNode.fields
      • CalculationNode.inputs
      • CalculationNode.outputs
• aiida.orm.nodes.process.workflow package
  • Submodules
    • WorkChainNode
      • WorkChainNode.STEPPER_STATE_INFO_KEY
      • WorkChainNode.__abstractmethods__
      • WorkChainNode.__module__
      • WorkChainNode.__parameters__
      • WorkChainNode.__plugin_type_string
      • WorkChainNode.__query_type_string
      • WorkChainNode._abc_impl
      • WorkChainNode._logger
      • WorkChainNode._updatable_attributes
      • WorkChainNode.fields
      • WorkChainNode.set_stepper_state_info()
      • WorkChainNode.stepper_state_info
    • WorkflowNode
      • WorkflowNode._CLS_NODE_LINKS
      • WorkflowNode.__abstractmethods__
      • WorkflowNode.__module__
      • WorkflowNode.__parameters__
      • WorkflowNode.__plugin_type_string
      • WorkflowNode.__query_type_string
      • WorkflowNode._abc_impl
      • WorkflowNode._logger
      • WorkflowNode._storable
      • WorkflowNode._unstorable_message
      • WorkflowNode.fields
      • WorkflowNode.inputs
      • WorkflowNode.outputs
    • WorkflowNodeLinks
      • WorkflowNodeLinks.__annotations__
      • WorkflowNodeLinks.__module__
      • WorkflowNodeLinks.validate_outgoing()
    • WorkFunctionNode
      • WorkFunctionNode._CLS_NODE_LINKS
      • WorkFunctionNode.__abstractmethods__
      • WorkFunctionNode.__module__
      • WorkFunctionNode.__parameters__
      • WorkFunctionNode._abc_impl
      • WorkFunctionNode._logger
      • WorkFunctionNode.fields
    • WorkFunctionNodeLinks
      • WorkFunctionNodeLinks.__annotations__
      • WorkFunctionNodeLinks.__module__
      • WorkFunctionNodeLinks.validate_outgoing()

Submodules

Module with Node sub class for processes.

class aiida.orm.nodes.process.process.ProcessNode(backend: 'StorageBackend' | None = None, user: User | None = None, computer: Computer | None = None, **kwargs: Any)

Bases: Sealable, Node

Base class for all nodes representing the execution of a process

This class and its subclasses serve as proxies in the database, for actual Process instances being run. The Process instance in memory will leverage an instance of this class (the exact sub class depends on the sub class of Process) to persist important information of its state to the database. This serves as a way for the user to inspect the state of the Process during its execution as well as a permanent record of its execution in the provenance graph, after the execution has terminated.

CHECKPOINT_KEY = 'checkpoints'

EXCEPTION_KEY = 'exception'

EXIT_MESSAGE_KEY = 'exit_message'

EXIT_STATUS_KEY = 'exit_status'

METADATA_INPUTS_KEY: str = 'metadata_inputs'

PROCESS_LABEL_KEY = 'process_label'

PROCESS_PAUSED_KEY = 'paused'

PROCESS_STATE_KEY = 'process_state'

PROCESS_STATUS_KEY = 'process_status'

_CLS_NODE_CACHING

alias of ProcessNodeCaching

_CLS_NODE_LINKS

alias of ProcessNodeLinks

__abstractmethods__ = frozenset({})

__annotations__ = {'METADATA_INPUTS_KEY': <class 'str'>, '_CLS_COLLECTION': 'Type[CollectionType]', '__plugin_type_string': 'ClassVar[str]', '__qb_fields__': 'Sequence[QbField]', '__query_type_string': 'ClassVar[str]', '_hash_ignored_attributes': 'Tuple[str, ...]', '_logger': 'Optional[Logger]', '_updatable_attributes': 'Tuple[str, ...]', 'fields': 'QbFields'}

__module__ = 'aiida.orm.nodes.process.process'

__parameters__ = ()

__qb_fields__: Sequence[QbField] = [QbStrField('process_type', dtype=Optional[str], is_attribute=True), QbNumericField('computer_pk', dtype=Optional[int], is_attribute=True), QbStrField('process_label', dtype=Optional[str], is_attribute=True), QbStrField('process_state', dtype=Optional[str], is_attribute=True), QbStrField('process_status', dtype=Optional[str], is_attribute=True), QbNumericField('exit_status', dtype=Optional[int], is_attribute=True), QbStrField('exit_message', dtype=Optional[str], is_attribute=True), QbStrField('exception', dtype=Optional[str], is_attribute=True), QbField('paused', dtype=bool, is_attribute=True)]

__str__() → str

Return str(self).

_abc_impl = <_abc._abc_data object>

_hash_ignored_attributes: Tuple[str, ...] = ('metadata_inputs',)

_logger: Logger | None = <Logger aiida.orm.nodes.process.process.ProcessNode (WARNING)>

_unstorable_message = 'only Data, WorkflowNode, CalculationNode or their subclasses can be stored'

_updatable_attributes: Tuple[str, ...] = ('sealed', 'paused', 'checkpoints', 'exception', 'exit_message', 'exit_status', 'process_label', 'process_state', 'process_status')

property called: List[ProcessNode]

Return a list of nodes that the process called

Returns:

list of process nodes called by this process

property called_descendants: List[ProcessNode]

Return a list of all nodes that have been called downstream of this process

This will recursively find all the called processes for this process and its children.

property caller: ProcessNode | None

Return the process node that called this process node, or None if it does not have a caller

Returns:

process node that called this process node instance or None

property checkpoint: str | None

Return the checkpoint bundle set for the process

Returns:

checkpoint bundle if it exists, None otherwise

delete_checkpoint() → None

Delete the checkpoint bundle set for the process

property exception: str | None

Return the exception of the process or None if the process is not excepted.

If the process is marked as excepted yet there is no exception attribute, an empty string will be returned.

Returns:

the exception message or None

property exit_code: ExitCode | None

Return the exit code of the process.

It is reconstituted from the exit_status and exit_message attributes if both of those are defined.

Returns:

The exit code if defined, or None.

property exit_message: str | None

Return the exit message of the process

Returns:

the exit message

property exit_status: int | None

Return the exit status of the process

Returns:

the exit status, an integer exit code or None

fields: QbFields = {'attributes': 'QbDictField(attributes.*) -> Dict[str, Any]',  'computer_pk': 'QbNumericField(attributes.computer_pk) -> Optional[int]',  'ctime': 'QbNumericField(ctime) -> datetime',  'description': 'QbStrField(description) -> str',  'exception': 'QbStrField(attributes.exception) -> Optional[str]',  'exit_message': 'QbStrField(attributes.exit_message) -> Optional[str]',  'exit_status': 'QbNumericField(attributes.exit_status) -> Optional[int]',  'extras': 'QbDictField(extras.*) -> Dict[str, Any]',  'label': 'QbStrField(label) -> str',  'mtime': 'QbNumericField(mtime) -> datetime',  'node_type': 'QbStrField(node_type) -> str',  'paused': 'QbField(attributes.paused) -> bool',  'pk': 'QbNumericField(pk) -> int',  'process_label': 'QbStrField(attributes.process_label) -> Optional[str]',  'process_state': 'QbStrField(attributes.process_state) -> Optional[str]',  'process_status': 'QbStrField(attributes.process_status) -> Optional[str]',  'process_type': 'QbStrField(attributes.process_type) -> Optional[str]',  'repository_metadata': 'QbDictField(repository_metadata) -> Dict[str, Any]',  'sealed': 'QbField(attributes.sealed) -> bool',  'user_pk': 'QbNumericField(user_pk) -> int',  'uuid': 'QbStrField(uuid) -> str'}

get_builder_restart() → ProcessBuilder

Return a ProcessBuilder that is ready to relaunch the process that created this node.

The process class will be set based on the process_type of this node and the inputs of the builder will be prepopulated with the inputs registered for this node. This functionality is very useful if a process has completed and you want to relaunch it with slightly different inputs.

Returns:

~aiida.engine.processes.builder.ProcessBuilder instance

get_metadata_inputs() → Dict[str, Any] | None

Return the mapping of inputs corresponding to metadata ports that were passed to the process.

property is_excepted: bool

Return whether the process has excepted

Excepted means that during execution of the process, an exception was raised that was not caught.

Returns:

True if during execution of the process an exception occurred, False otherwise

Return type:

bool

property is_failed: bool

Return whether the process has failed

Failed means that the process terminated nominally but it had a non-zero exit status.

Returns:

True if the process has failed, False otherwise

Return type:

bool

property is_finished: bool

Return whether the process has finished

Finished means that the process reached a terminal state nominally. Note that this does not necessarily mean successfully, but there were no exceptions and it was not killed.

Returns:

True if the process has finished, False otherwise

Return type:

bool

property is_finished_ok: bool

Return whether the process has finished successfully

Finished successfully means that it terminated nominally and had a zero exit status.

Returns:

True if the process has finished successfully, False otherwise

Return type:

bool

property is_killed: bool

Return whether the process was killed

Killed means the process was killed directly by the user or by the calling process being killed.

Returns:

True if the process was killed, False otherwise

Return type:

bool

property is_terminated: bool

Return whether the process has terminated

Terminated means that the process has reached any terminal state.

Returns:

True if the process has terminated, False otherwise

Return type:

bool

property logger

Get the logger of the Calculation object, so that it also logs to the DB.

Returns:

LoggerAdapter object, that works like a logger, but also has the ‘extra’ embedded

pause() → None

Mark the process as paused by setting the corresponding attribute.

This serves only to reflect that the corresponding Process is paused and so this method should not be called by anyone but the Process instance itself.

property paused: bool

Return whether the process is paused

Returns:

True if the Calculation is marked as paused, False otherwise

property process_class: Type[Process]

Return the process class that was used to create this node.

Returns:

Process class

Raises:

ValueError – if no process type is defined, it is an invalid process type string or cannot be resolved to load the corresponding class

property process_label: str | None

Return the process label

Returns:

the process label

property process_state: ProcessState | None

Return the process state

Returns:

the process state instance of ProcessState enum

property process_status: str | None

Return the process status

The process status is a generic status message e.g. the reason it might be paused or when it is being killed

Returns:

the process status

classmethod recursive_merge(left: dict[Any, Any], right: dict[Any, Any]) → None

Recursively merge the right dictionary into the left dictionary.

Parameters:

• left – Base dictionary.

• right – Dictionary to recurisvely merge on top of left dictionary.

set_checkpoint(checkpoint: str) → None

Set the checkpoint bundle set for the process

Parameters:

state – string representation of the stepper state info

set_exception(exception: str) → None

Set the exception of the process

Parameters:

exception – the exception message

set_exit_message(message: str | None) → None

Set the exit message of the process, if None nothing will be done

Parameters:

message – a string message

set_exit_status(status: None | Enum | int) → None

Set the exit status of the process

Parameters:

state – an integer exit code or None, which will be interpreted as zero

set_metadata_inputs(value: Dict[str, Any]) → None

Set the mapping of inputs corresponding to metadata ports that were passed to the process.

set_process_label(label: str) → None

Set the process label

Parameters:

label – process label string

set_process_state(state: str | ProcessState | None)

Set the process state

Parameters:

state – value or instance of ProcessState enum

set_process_status(status: str | None) → None

Set the process status

The process status is a generic status message e.g. the reason it might be paused or when it is being killed. If status is None, the corresponding attribute will be deleted.

Parameters:

status – string process status

set_process_type(process_type_string: str) → None

Set the process type string.

Parameters:

process_type – the process type string identifying the class using this process node as storage.

unpause() → None

Mark the process as unpaused by removing the corresponding attribute.

This serves only to reflect that the corresponding Process is unpaused and so this method should not be called by anyone but the Process instance itself.

class aiida.orm.nodes.process.process.ProcessNodeCaching(node: Node)

Bases: NodeCaching

Interface to control caching of a node instance.

__annotations__ = {}

__module__ = 'aiida.orm.nodes.process.process'

_hash_ignored_inputs = ['CALL_CALC', 'CALL_WORK']

get_objects_to_hash() → List[Any]

Return a list of objects which should be included in the hash.

property is_valid_cache: bool

Return whether the node is valid for caching

Returns:

True if this process node is valid to be used for caching, False otherwise

should_use_cache() → bool

Return whether the cache should be considered when storing this node.

Returns:

True if the cache should be considered, False otherwise.

class aiida.orm.nodes.process.process.ProcessNodeLinks(node: Node)

Bases: NodeLinks

Interface for links of a node instance.

__annotations__ = {}

__module__ = 'aiida.orm.nodes.process.process'

validate_incoming(source: Node, link_type: LinkType, link_label: str) → None

Validate adding a link of the given type from a given node to ourself.

Adding an input link to a ProcessNode once it is stored is illegal because this should be taken care of by the engine in one go. If a link is being added after the node is stored, it is most likely not by the engine and it should not be allowed.

Parameters:

• source – the node from which the link is coming

• link_type – the link type

• link_label – the link label

Raises:

• TypeError – if source is not a Node instance or link_type is not a LinkType enum

• ValueError – if the proposed link is invalid

validate_outgoing(target, link_type, link_label)

Validate adding a link of the given type from ourself to a given node.

Adding an outgoing link from a sealed node is forbidden.

Parameters:

• target – the node to which the link is going

• link_type – the link type

• link_label – the link label

Raises:

aiida.common.ModificationNotAllowed – if the source node (self) is sealed