aiida_dlpoly.calculations.base

Core DL_POLY simulation calculation module.

Classes

DLPOLYCalculation(*args, **kwargs)

AiiDA calculation plugin for running molecular dynamics with DL_POLY.
class aiida_dlpoly.calculations.base.DLPOLYCalculation(*args: Any, **kwargs: Any)[source]

Bases: CalcJob

AiiDA calculation plugin for running molecular dynamics with DL_POLY.

classmethod define(spec: CalcJobProcessSpec) → None[source]

Define the inputs, outputs and metadata of the DL_POLY simulation.

Parameters:

spec (CalcJobProcessSpec) – The AiiDA Process specification object for the job.

format_control_input(key: str) → str[source]
format_control_input(value: Sequence, key: str) → str
format_control_input(value: bool, key: str) → str
format_control_input(value: str | Path, key: str) → str
format_control_input(value: str | Path, key: str) → str

Format a DL_POLY control file input argument.

Some aspects of the function overloads for this method have been derived from the dlpoly-py python package, see https://gitlab.com/ccp5/dlpoly-py.

Parameters:

  • value (Any) – The value to be applied to the given key.

  • key (str) – Key of variable.

Returns:

The value correctly formatted for DL_POLY CONTROL file.

Return type:

str

prepare_for_submission(folder: Folder) → CalcInfo[source]

Prepare the DL_POLY calculation for submission.

Params

folderFolder

An aiida.common.folders.Folder specifying the temporary working directory for the calculation.

returns:

calcInfo – An aiida.common.CalcInfo instance.

rtype:

CalcInfo

write_control_file() → str[source]

Write a formatted CONTROL file from an input dictionary.