aiida.calculations.arithmetic package

Submodules

CalcJob implementation to add two numbers using bash for testing and demonstration purposes.

class aiida.calculations.arithmetic.add.ArithmeticAddCalculation(*args: Any, **kwargs: Any)

基类：CalcJob

CalcJob implementation to add two numbers using bash for testing and demonstration purposes.

__abstractmethods__ = frozenset({})

__annotations__ = {'CACHE_VERSION': 'int | None', 'CLASS_NAME': 'str', 'KEY_CACHE_VERSION': 'str', 'SINGLE_OUTPUT_LINKNAME': 'str', 'STATES': 'Optional[Sequence[Type[State]]]', '_STATES_MAP': 'Optional[Dict[Hashable, Type[State]]]', '__called': 'bool', '_auto_persist': 'Optional[Set[str]]', '_cleanups': 'Optional[List[Callable[[], None]]]', '_creation_time': 'Optional[float]', '_event_callbacks': 'Dict[Hashable, List[EVENT_CALLBACK_TYPE]]', '_interrupt_action': 'Optional[futures.CancellableAction]', '_killing': 'Optional[futures.CancellableAction]', '_node': 'Optional[orm.ProcessNode]', '_outputs': 'Dict[str, Any]', '_parsed_inputs': 'Optional[utils.AttributesFrozendict]', '_paused': 'Optional[persistence.SavableFuture]', '_pausing': 'Optional[futures.CancellableAction]', '_pre_paused_status': 'Optional[str]', '_state': 'Optional[State]', '_status': 'Optional[str]', '_uuid': 'Optional[uuid.UUID]', 'link_label_retrieved': 'str'}

__module__ = 'aiida.calculations.arithmetic.add'

_abc_impl = <_abc._abc_data object>

classmethod define(spec: CalcJobProcessSpec)

Define the process specification, including its inputs, outputs and known exit codes.

参数:

spec – the calculation job process spec to define.

prepare_for_submission(folder: Folder) → CalcInfo

Prepare the calculation for submission.

Convert the input nodes into the corresponding input files in the format that the code will expect. In addition, define and return a CalcInfo instance, which is a simple data structure that contains information for the engine, for example, on what files to copy to the remote machine, what files to retrieve once it has completed, specific scheduler settings and more.

参数:

folder – a temporary folder on the local file system.

返回:

the CalcInfo instance