aiida_supercell.calculations package

Module contents

AiiDA-Supercell plugin

class aiida_supercell.calculations.SupercellCalculation(*args: Any, **kwargs: Any)

Bases: CalcJob

This is a SupercellCalculation, subclass of JobCalculation, to prepare input for enumerating structures using Supercell program

_INPUT_FILE = 'aiida.cif'

_OUTPUT_FILE = 'output.log'

_OUTPUT_FILE_PREFIX = 'aiida_supercell'

_OUTPUT_FOLDER = 'Output'

_PARSER = 'supercell'

__abstractmethods__ = frozenset({})

__module__ = 'aiida_supercell.calculations'

_abc_impl = <_abc_data object>

static _write_structure(structure, folder)

Function that writes a structure and takes care of element tags

classmethod define(spec)

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

Ports are added to the metadata input namespace (inherited from the base Process), and a code input Port, a remote_folder output Port and retrieved folder output Port are added.

Parameters

spec – the calculation job process spec to define.

prepare_for_submission(folder)

Create the input files from the input nodes passed to this instance of the CalcJob. :param folder: an aiida.common.folders.Folder to temporarily write files on disk :return: aiida.common.datastructures.CalcInfo instance