aiida_dlpoly.utils

Utility functions for the AiiDA DL_POLY plugin.

Functions

config_to_structuredata(config_file)	Convert a CONFIG file into an AiiDA StructureData node.
control_to_dict(control)	Extract all parameters in a CONTROL file into a dictionary.
singlefiledata_config_to_structuredata(...)	Convert a SinglefileData config node to a StructureData node.
structuredata_to_config(structure)	Write a CONFIG file based on an AiiDA StructureData node.

Classes

DLPStatis(file[, control])

A utility class for parsing a DL_POLY STATIS file.

class aiida_dlpoly.utils.DLPStatis(file: str | None, control: dict | None = None)

Bases: object

A utility class for parsing a DL_POLY STATIS file.

Aspects of this class have been derived from the dlpoly-py python package, see https://gitlab.com/ccp5/dlpoly-py.

add_additional_labels(control: dict) → None

Add additional optional entries to the statistics based on control inputs.

static generate_labels() → list[str]

Generate the default labels when reading a text formatted STATIS file.

parse(file: str, control: dict | None = None) → None

Parse the statistics dictionary from a STATIS file.

aiida_dlpoly.utils.config_to_structuredata(config_file: str) → StructureData

Convert a CONFIG file into an AiiDA StructureData node.

aiida_dlpoly.utils.control_to_dict(control: str | Path | SinglefileData) → dict

Extract all parameters in a CONTROL file into a dictionary.

aiida_dlpoly.utils.singlefiledata_config_to_structuredata(config_file: SinglefileData) → StructureData

Convert a SinglefileData config node to a StructureData node.

aiida_dlpoly.utils.structuredata_to_config(structure: StructureData) → str

Write a CONFIG file based on an AiiDA StructureData node.