aiida_cp2k.calculations package

Module contents

AiiDA-CP2K input plugin.

class aiida_cp2k.calculations.Cp2kCalculation(*args, **kwargs)[source]

Bases: aiida.engine.processes.calcjobs.calcjob.CalcJob

This is a Cp2kCalculation, subclass of JobCalculation, to prepare input for an ab-initio CP2K calculation.

For information on CP2K, refer to:

_DEFAULT_INPUT_FILE = 'aiida.inp'
_DEFAULT_OUTPUT_FILE = 'aiida.out'
_DEFAULT_PARSER = 'cp2k_base_parser'
_DEFAULT_RESTART_FILE_NAME = 'aiida-1.restart'
_DEFAULT_TRAJECT_FILE_NAME = 'aiida-pos-1.dcd'
__abstractmethods__ = frozenset({})
__module__ = 'aiida_cp2k.calculations'
_abc_cache = <_weakrefset.WeakSet object>
_abc_negative_cache = <_weakrefset.WeakSet object>
_abc_negative_cache_version = 110
_abc_registry = <_weakrefset.WeakSet object>
static _write_structure(structure, folder, name)[source]

Function that writes a structure and takes care of element tags.

classmethod define(spec)[source]

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


spec – the calculation job process spec to define.


Create the input files from the input nodes passed to this instance of the CalcJob.


folder – an aiida.common.folders.Folder to temporarily write files on disk


aiida.common.datastructures.CalcInfo instance