aiida.orm.nodes.process package

Module with Node sub classes for processes.

class aiida.orm.nodes.process.CalcFunctionNode(backend: Optional[Backend] = None, user: Optional[aiida.orm.users.User] = None, computer: Optional[aiida.orm.computers.Computer] = None, **kwargs: Any)[source]

Bases: aiida.orm.utils.mixins.FunctionCalculationMixin, aiida.orm.nodes.process.calculation.calculation.CalculationNode

ORM class for all nodes representing the execution of a calcfunction.

__abstractmethods__ = frozenset({})
__module__ = 'aiida.orm.nodes.process.calculation.calcfunction'
_abc_impl = <_abc_data object>
_logger: Optional[logging.Logger] = <Logger aiida.orm.nodes.process.calculation.calcfunction.CalcFunctionNode (REPORT)>
_plugin_type_string = 'process.calculation.calcfunction.CalcFunctionNode.'
_query_type_string = 'process.calculation.calcfunction.'
validate_outgoing(target: Node, link_type: aiida.common.links.LinkType, link_label: str)None[source]

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

A calcfunction cannot return Data, so if we receive an outgoing link to a stored Data node, that means the user created a Data node within our function body and stored it themselves or they are returning an input node. The latter use case is reserved for @workfunctions, as they can have RETURN links.

Parameters
  • target – the node to which the link is going

  • link_type – the link type

  • link_label – the link label

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

  • ValueError – if the proposed link is invalid

class aiida.orm.nodes.process.CalcJobNode(backend: Optional[Backend] = None, user: Optional[aiida.orm.users.User] = None, computer: Optional[aiida.orm.computers.Computer] = None, **kwargs: Any)[source]

Bases: aiida.orm.nodes.process.calculation.calculation.CalculationNode

ORM class for all nodes representing the execution of a CalcJob.

CALC_JOB_STATE_KEY = 'state'
REMOTE_WORKDIR_KEY = 'remote_workdir'
RETRIEVE_LIST_KEY = 'retrieve_list'
RETRIEVE_SINGLE_FILE_LIST_KEY = 'retrieve_singlefile_list'
RETRIEVE_TEMPORARY_LIST_KEY = 'retrieve_temporary_list'
SCHEDULER_DETAILED_JOB_INFO_KEY = 'detailed_job_info'
SCHEDULER_JOB_ID_KEY = 'job_id'
SCHEDULER_LAST_CHECK_TIME_KEY = 'scheduler_lastchecktime'
SCHEDULER_LAST_JOB_INFO_KEY = 'last_job_info'
SCHEDULER_STATE_KEY = 'scheduler_state'
__abstractmethods__ = frozenset({})
__module__ = 'aiida.orm.nodes.process.calculation.calcjob'
_abc_impl = <_abc_data object>
_get_objects_to_hash() → List[Any][source]

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

This method is purposefully overridden from the base Node class, because we do not want to include the repository folder in the hash. The reason is that the hash of this node is computed in the store method, at which point the input files that will be stored in the repository have not yet been generated. Including these anyway in the computation of the hash would mean that the hash of the node would change as soon as the process has started and the input files have been written to the repository.

_hash_ignored_attributes: Tuple[str, ] = ('queue_name', 'account', 'qos', 'priority', 'max_wallclock_seconds', 'max_memory_kb')
_logger: Optional[logging.Logger] = <Logger aiida.orm.nodes.process.calculation.calcjob.CalcJobNode (REPORT)>
_plugin_type_string = 'process.calculation.calcjob.CalcJobNode.'
_query_type_string = 'process.calculation.calcjob.'
property _raw_input_folder

Get the input folder object.

Returns

the input folder object.

Raise

NotExistent: if the raw folder hasn’t been created yet

_repository_base_path = 'raw_input'
_tools = None
_updatable_attributes: Tuple[str, ] = ('sealed', 'paused', 'checkpoints', 'exception', 'exit_message', 'exit_status', 'process_label', 'process_state', 'process_status', 'state', 'remote_workdir', 'retrieve_list', 'retrieve_temporary_list', 'retrieve_singlefile_list', 'job_id', 'scheduler_state', 'scheduler_lastchecktime', 'last_job_info', 'detailed_job_info')
static _validate_retrieval_directive(directives: Sequence[Union[str, Tuple[str, str, str]]])None[source]

Validate a list or tuple of file retrieval directives.

Parameters

directives – a list or tuple of file retrieval directives

Raises

ValueError – if the format of the directives is invalid

delete_state()None[source]

Delete the calculation job state attribute if it exists.

get_authinfo() → AuthInfo[source]

Return the AuthInfo that is configured for the Computer set for this node.

Returns

AuthInfo

get_builder_restart() → ProcessBuilder[source]

Return a ProcessBuilder that is ready to relaunch the same CalcJob 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.

In addition to prepopulating the input nodes, which is implemented by the base ProcessNode class, here we also add the options that were passed in the metadata input of the CalcJob process.

get_description()str[source]

Return a description of the node based on its properties.

get_detailed_job_info() → Optional[dict][source]

Return the detailed job info dictionary.

The scheduler is polled for the detailed job info after the job is completed and ready to be retrieved.

Returns

the dictionary with detailed job info if defined or None

get_job_id() → Optional[str][source]

Return job id that was assigned to the calculation by the scheduler.

Returns

the string representation of the scheduler job id

get_last_job_info() → Optional[JobInfo][source]

Return the last information asked to the scheduler about the status of the job.

The last job info is updated on every poll of the scheduler, except for the final poll when the job drops from the scheduler’s job queue. For completed jobs, the last job info therefore contains the “second-to-last” job info that still shows the job as running. Please use get_detailed_job_info() instead.

Returns

a JobInfo object (that closely resembles a dictionary) or None.

get_option(name: str) → Optional[Any][source]

Retun the value of an option that was set for this CalcJobNode

Parameters

name – the option name

Returns

the option value or None

Raises

ValueError for unknown option

get_options() → Dict[str, Any][source]

Return the dictionary of options set for this CalcJobNode

Returns

dictionary of the options and their values

get_parser_class() → Optional[Type[Parser]][source]

Return the output parser object for this calculation or None if no parser is set.

Returns

a Parser class.

Raises

aiida.common.exceptions.EntryPointError – if the parser entry point can not be resolved.

get_remote_workdir() → Optional[str][source]

Return the path to the remote (on cluster) scratch folder of the calculation.

Returns

a string with the remote path

get_retrieve_list() → Optional[Sequence[Union[str, Tuple[str, str, str]]]][source]

Return the list of files/directories to be retrieved on the cluster after the calculation has completed.

Returns

a list of file directives

get_retrieve_singlefile_list()[source]

Return the list of files to be retrieved on the cluster after the calculation has completed.

Returns

list of single file retrieval directives

Deprecated since version 1.0.0: Will be removed in v2.0.0, use aiida.orm.nodes.process.calculation.calcjob.CalcJobNode.get_retrieve_temporary_list() instead.

get_retrieve_temporary_list() → Optional[Sequence[Union[str, Tuple[str, str, str]]]][source]

Return list of files to be retrieved from the cluster which will be available during parsing.

Returns

a list of file directives

get_retrieved_node() → Optional[FolderData][source]

Return the retrieved data folder.

Returns

the retrieved FolderData node or None if not found

get_scheduler_lastchecktime() → Optional[datetime.datetime][source]

Return the time of the last update of the scheduler state by the daemon or None if it was never set.

Returns

a datetime object or None

get_scheduler_state() → Optional[JobState][source]

Return the status of the calculation according to the cluster scheduler.

Returns

a JobState enum instance.

get_scheduler_stderr() → Optional[AnyStr][source]

Return the scheduler stdout output if the calculation has finished and been retrieved, None otherwise.

Returns

scheduler stdout output or None

get_scheduler_stdout() → Optional[AnyStr][source]

Return the scheduler stderr output if the calculation has finished and been retrieved, None otherwise.

Returns

scheduler stderr output or None

get_state() → Optional[aiida.common.datastructures.CalcJobState][source]

Return the calculation job active sub state.

The calculation job state serves to give more granular state information to CalcJobs, in addition to the generic process state, while the calculation job is active. The state can take values from the enumeration defined in aiida.common.datastructures.CalcJobState and can be used to query for calculation jobs in specific active states.

Returns

instance of aiida.common.datastructures.CalcJobState or None if invalid value, or not set

get_transport() → Transport[source]

Return the transport for this calculation.

Returns

Transport configured with the AuthInfo associated to the computer of this node

Return the link label used for the retrieved FolderData node.

property res

To be used to get direct access to the parsed parameters.

Returns

an instance of the CalcJobResultManager.

Note

a practical example on how it is meant to be used: let’s say that there is a key ‘energy’ in the dictionary of the parsed results which contains a list of floats. The command calc.res.energy will return such a list.

set_detailed_job_info(detailed_job_info: Optional[dict])None[source]

Set the detailed job info dictionary.

Parameters

detailed_job_info – a dictionary with metadata with the accounting of a completed job

set_job_id(job_id: Union[int, str])None[source]

Set the job id that was assigned to the calculation by the scheduler.

Note

the id will always be stored as a string

Parameters

job_id – the id assigned by the scheduler after submission

set_last_job_info(last_job_info: JobInfo)None[source]

Set the last job info.

Parameters

last_job_info – a JobInfo object

set_option(name: str, value: Any)None[source]

Set an option to the given value

Parameters
  • name – the option name

  • value – the value to set

Raises

ValueError for unknown option

Raises

TypeError for values with invalid type

set_options(options: Dict[str, Any])None[source]

Set the options for this CalcJobNode

Parameters

options – dictionary of option and their values to set

set_remote_workdir(remote_workdir: str)None[source]

Set the absolute path to the working directory on the remote computer where the calculation is run.

Parameters

remote_workdir – absolute filepath to the remote working directory

set_retrieve_list(retrieve_list: Sequence[Union[str, Tuple[str, str, str]]])None[source]

Set the retrieve list.

This list of directives will instruct the daemon what files to retrieve after the calculation has completed. list or tuple of files or paths that should be retrieved by the daemon.

Parameters

retrieve_list – list or tuple of with filepath directives

set_retrieve_singlefile_list(retrieve_singlefile_list)[source]

Set the retrieve singlefile list.

The files will be stored as SinglefileData instances and added as output nodes to this calculation node. The format of a single file directive is a tuple or list of length 3 with the following entries:

  1. the link label under which the file should be added

  2. the SinglefileData class or sub class to use to store

  3. the filepath relative to the remote working directory of the calculation

Parameters

retrieve_singlefile_list – list or tuple of single file directives

Deprecated since version 1.0.0: Will be removed in v2.0.0. Use set_retrieve_temporary_list() instead.

set_retrieve_temporary_list(retrieve_temporary_list: Sequence[Union[str, Tuple[str, str, str]]])None[source]

Set the retrieve temporary list.

The retrieve temporary list stores files that are retrieved after completion and made available during parsing and are deleted as soon as the parsing has been completed.

Parameters

retrieve_temporary_list – list or tuple of with filepath directives

set_scheduler_state(state: JobState)None[source]

Set the scheduler state.

Parameters

state – an instance of JobState

set_state(state: aiida.common.datastructures.CalcJobState)None[source]

Set the calculation active job state.

Raise

ValueError if state is invalid

property tools

Return the calculation tools that are registered for the process type associated with this calculation.

If the entry point name stored in the process_type of the CalcJobNode has an accompanying entry point in the aiida.tools.calculations entry point category, it will attempt to load the entry point and instantiate it passing the node to the constructor. If the entry point does not exist, cannot be resolved or loaded, a warning will be logged and the base CalculationTools class will be instantiated and returned.

Returns

CalculationTools instance

class aiida.orm.nodes.process.CalculationNode(backend: Optional[Backend] = None, user: Optional[aiida.orm.users.User] = None, computer: Optional[aiida.orm.computers.Computer] = None, **kwargs: Any)[source]

Bases: aiida.orm.nodes.process.process.ProcessNode

Base class for all nodes representing the execution of a calculation process.

__abstractmethods__ = frozenset({})
__module__ = 'aiida.orm.nodes.process.calculation.calculation'
_abc_impl = <_abc_data object>
_cachable = True
_logger: Optional[logging.Logger] = <Logger aiida.orm.nodes.process.calculation.calculation.CalculationNode (REPORT)>
_plugin_type_string = 'process.calculation.CalculationNode.'
_query_type_string = 'process.calculation.'
_storable = True
_unstorable_message = 'storing for this node has been disabled'
property inputs

Return an instance of NodeLinksManager to manage incoming INPUT_CALC links

The returned Manager allows you to easily explore the nodes connected to this node via an incoming INPUT_CALC link. The incoming nodes are reachable by their link labels which are attributes of the manager.

property outputs

Return an instance of NodeLinksManager to manage outgoing CREATE links

The returned Manager allows you to easily explore the nodes connected to this node via an outgoing CREATE link. The outgoing nodes are reachable by their link labels which are attributes of the manager.

class aiida.orm.nodes.process.ProcessNode(backend: Optional[Backend] = None, user: Optional[aiida.orm.users.User] = None, computer: Optional[aiida.orm.computers.Computer] = None, **kwargs: Any)[source]

Bases: aiida.orm.utils.mixins.Sealable, aiida.orm.nodes.node.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'
PROCESS_LABEL_KEY = 'process_label'
PROCESS_PAUSED_KEY = 'paused'
PROCESS_STATE_KEY = 'process_state'
PROCESS_STATUS_KEY = 'process_status'
__abstractmethods__ = frozenset({})
__module__ = 'aiida.orm.nodes.process.process'
__str__()str[source]

Return str(self).

_abc_impl = <_abc_data object>
_get_objects_to_hash() → List[Any][source]

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

_hash_ignored_inputs = ['CALL_CALC', 'CALL_WORK']
_logger: Optional[logging.Logger] = <Logger aiida.orm.nodes.process.process.ProcessNode (REPORT)>
_plugin_type_string = 'process.ProcessNode.'
_query_type_string = 'process.'
_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

Return a list of nodes that the process called

Returns

list of process nodes called by this process

property called_descendants

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

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

Return the checkpoint bundle set for the process

Returns

checkpoint bundle if it exists, None otherwise

delete_checkpoint()None[source]

Delete the checkpoint bundle set for the process

property exception

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_message

Return the exit message of the process

Returns

the exit message

property exit_status

Return the exit status of the process

Returns

the exit status, an integer exit code or None

get_builder_restart() → ProcessBuilder[source]

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

property is_excepted

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

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

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

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

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

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 is_valid_cache

Return whether the node is valid for caching

Returns

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

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[source]

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

Return whether the process is paused

Returns

True if the Calculation is marked as paused, False otherwise

property process_class

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

Return the process label

Returns

the process label

property process_state

Return the process state

Returns

the process state instance of ProcessState enum

property process_status

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

set_checkpoint(checkpoint: Dict[str, Any])None[source]

Set the checkpoint bundle set for the process

Parameters

state – string representation of the stepper state info

set_exception(exception: str)None[source]

Set the exception of the process

Parameters

exception – the exception message

set_exit_message(message: Optional[str])None[source]

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

Parameters

message – a string message

set_exit_status(status: Union[None, enum.Enum, int])None[source]

Set the exit status of the process

Parameters

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

set_process_label(label: str)None[source]

Set the process label

Parameters

label – process label string

set_process_state(state: Union[str, plumpy.process_states.ProcessState])[source]

Set the process state

Parameters

state – value or instance of ProcessState enum

set_process_status(status: Optional[str])None[source]

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[source]

Set the process type string.

Parameters

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

unpause()None[source]

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.

validate_incoming(source: aiida.orm.nodes.node.Node, link_type: aiida.common.links.LinkType, link_label: str)None[source]

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

class aiida.orm.nodes.process.WorkChainNode(backend: Optional[Backend] = None, user: Optional[aiida.orm.users.User] = None, computer: Optional[aiida.orm.computers.Computer] = None, **kwargs: Any)[source]

Bases: aiida.orm.nodes.process.workflow.workflow.WorkflowNode

ORM class for all nodes representing the execution of a WorkChain.

STEPPER_STATE_INFO_KEY = 'stepper_state_info'
__abstractmethods__ = frozenset({})
__module__ = 'aiida.orm.nodes.process.workflow.workchain'
_abc_impl = <_abc_data object>
_logger: Optional[logging.Logger] = <Logger aiida.orm.nodes.process.workflow.workchain.WorkChainNode (REPORT)>
_plugin_type_string = 'process.workflow.workchain.WorkChainNode.'
_query_type_string = 'process.workflow.workchain.'
_updatable_attributes: Tuple[str, ] = ('sealed', 'paused', 'checkpoints', 'exception', 'exit_message', 'exit_status', 'process_label', 'process_state', 'process_status', 'stepper_state_info')
set_stepper_state_info(stepper_state_info: str)None[source]

Set the stepper state info

Parameters

state – string representation of the stepper state info

property stepper_state_info

Return the stepper state info

Returns

string representation of the stepper state info

class aiida.orm.nodes.process.WorkFunctionNode(backend: Optional[Backend] = None, user: Optional[aiida.orm.users.User] = None, computer: Optional[aiida.orm.computers.Computer] = None, **kwargs: Any)[source]

Bases: aiida.orm.utils.mixins.FunctionCalculationMixin, aiida.orm.nodes.process.workflow.workflow.WorkflowNode

ORM class for all nodes representing the execution of a workfunction.

__abstractmethods__ = frozenset({})
__module__ = 'aiida.orm.nodes.process.workflow.workfunction'
_abc_impl = <_abc_data object>
_logger: Optional[logging.Logger] = <Logger aiida.orm.nodes.process.workflow.workfunction.WorkFunctionNode (REPORT)>
_plugin_type_string = 'process.workflow.workfunction.WorkFunctionNode.'
_query_type_string = 'process.workflow.workfunction.'
validate_outgoing(target: Node, link_type: aiida.common.links.LinkType, link_label: str)None[source]

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

A workfunction cannot create Data, so if we receive an outgoing RETURN link to an unstored Data node, that means the user created a Data node within our function body and is trying to return it. This use case should be reserved for @calcfunctions, as they can have CREATE links.

Parameters
  • target – the node to which the link is going

  • link_type – the link type

  • link_label – the link label

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

  • ValueError – if the proposed link is invalid

class aiida.orm.nodes.process.WorkflowNode(backend: Optional[Backend] = None, user: Optional[aiida.orm.users.User] = None, computer: Optional[aiida.orm.computers.Computer] = None, **kwargs: Any)[source]

Bases: aiida.orm.nodes.process.process.ProcessNode

Base class for all nodes representing the execution of a workflow process.

__abstractmethods__ = frozenset({})
__module__ = 'aiida.orm.nodes.process.workflow.workflow'
_abc_impl = <_abc_data object>
_logger: Optional[logging.Logger] = <Logger aiida.orm.nodes.process.workflow.workflow.WorkflowNode (REPORT)>
_plugin_type_string = 'process.workflow.WorkflowNode.'
_query_type_string = 'process.workflow.'
_storable = True
_unstorable_message = 'storing for this node has been disabled'
property inputs

Return an instance of NodeLinksManager to manage incoming INPUT_WORK links

The returned Manager allows you to easily explore the nodes connected to this node via an incoming INPUT_WORK link. The incoming nodes are reachable by their link labels which are attributes of the manager.

Returns

NodeLinksManager

property outputs

Return an instance of NodeLinksManager to manage outgoing RETURN links

The returned Manager allows you to easily explore the nodes connected to this node via an outgoing RETURN link. The outgoing nodes are reachable by their link labels which are attributes of the manager.

Returns

NodeLinksManager

validate_outgoing(target: Node, link_type: aiida.common.links.LinkType, link_label: str)None[source]

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

A workflow cannot ‘create’ Data, so if we receive an outgoing link to an unstored Data node, that means the user created a Data node within our function body and tries to attach it as an output. This is strictly forbidden and can cause provenance to be lost.

Parameters
  • target – the node to which the link is going

  • link_type – the link type

  • link_label – the link label

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

  • ValueError – if the proposed link is invalid

Submodules

Module with Node sub class for processes.

class aiida.orm.nodes.process.process.ProcessNode(backend: Optional[Backend] = None, user: Optional[aiida.orm.users.User] = None, computer: Optional[aiida.orm.computers.Computer] = None, **kwargs: Any)[source]

Bases: aiida.orm.utils.mixins.Sealable, aiida.orm.nodes.node.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'
PROCESS_LABEL_KEY = 'process_label'
PROCESS_PAUSED_KEY = 'paused'
PROCESS_STATE_KEY = 'process_state'
PROCESS_STATUS_KEY = 'process_status'
__abstractmethods__ = frozenset({})
__module__ = 'aiida.orm.nodes.process.process'
__str__()str[source]

Return str(self).

_abc_impl = <_abc_data object>
_get_objects_to_hash() → List[Any][source]

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

_hash_ignored_inputs = ['CALL_CALC', 'CALL_WORK']
_logger: Optional[logging.Logger] = <Logger aiida.orm.nodes.process.process.ProcessNode (REPORT)>
_plugin_type_string = 'process.ProcessNode.'
_query_type_string = 'process.'
_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

Return a list of nodes that the process called

Returns

list of process nodes called by this process

property called_descendants

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

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

Return the checkpoint bundle set for the process

Returns

checkpoint bundle if it exists, None otherwise

delete_checkpoint()None[source]

Delete the checkpoint bundle set for the process

property exception

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_message

Return the exit message of the process

Returns

the exit message

property exit_status

Return the exit status of the process

Returns

the exit status, an integer exit code or None

get_builder_restart() → ProcessBuilder[source]

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

property is_excepted

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

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

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

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

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

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 is_valid_cache

Return whether the node is valid for caching

Returns

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

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[source]

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

Return whether the process is paused

Returns

True if the Calculation is marked as paused, False otherwise

property process_class

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

Return the process label

Returns

the process label

property process_state

Return the process state

Returns

the process state instance of ProcessState enum

property process_status

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

set_checkpoint(checkpoint: Dict[str, Any])None[source]

Set the checkpoint bundle set for the process

Parameters

state – string representation of the stepper state info

set_exception(exception: str)None[source]

Set the exception of the process

Parameters

exception – the exception message

set_exit_message(message: Optional[str])None[source]

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

Parameters

message – a string message

set_exit_status(status: Union[None, enum.Enum, int])None[source]

Set the exit status of the process

Parameters

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

set_process_label(label: str)None[source]

Set the process label

Parameters

label – process label string

set_process_state(state: Union[str, plumpy.process_states.ProcessState])[source]

Set the process state

Parameters

state – value or instance of ProcessState enum

set_process_status(status: Optional[str])None[source]

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[source]

Set the process type string.

Parameters

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

unpause()None[source]

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.

validate_incoming(source: aiida.orm.nodes.node.Node, link_type: aiida.common.links.LinkType, link_label: str)None[source]

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