aiida_ce package

Submodules

aiida_ce.calculations module

Calculations provided by aiida_ce.

Register calculations via the “aiida.calculations” entry point in setup.json.

class aiida_ce.calculations.DiffCalculation(*args, **kwargs)[source]

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

AiiDA calculation plugin wrapping the diff executable.

Simple AiiDA plugin wrapper for ‘diffing’ two files.

__abstractmethods__ = frozenset([])
__module__ = 'aiida_ce.calculations'
_abc_cache = <_weakrefset.WeakSet object>
_abc_negative_cache = <_weakrefset.WeakSet object>
_abc_negative_cache_version = 97
_abc_registry = <_weakrefset.WeakSet object>
classmethod define(spec)[source]

Define inputs and outputs of the calculation.

prepare_for_submission(folder)[source]

Create input files.

Parameters:folder – an aiida.common.folders.Folder where the plugin should temporarily place all files needed by the calculation.
Returns:aiida.common.datastructures.CalcInfo instance

aiida_ce.cli module

aiida_ce.parsers module

Parsers provided by aiida_ce.

Register parsers via the “aiida.parsers” entry point in setup.json.

class aiida_ce.parsers.DiffParser(node)[source]

Bases: aiida.parsers.parser.Parser

Parser class for parsing output of calculation.

__abstractmethods__ = frozenset([])
__init__(node)[source]

Initialize Parser instance

Checks that the ProcessNode being passed was produced by a DiffCalculation.

Parameters:
__module__ = 'aiida_ce.parsers'
_abc_cache = <_weakrefset.WeakSet object>
_abc_negative_cache = <_weakrefset.WeakSet object>
_abc_negative_cache_version = 97
_abc_registry = <_weakrefset.WeakSet object>
parse(**kwargs)[source]

Parse outputs, store results in database.

Returns:an exit code, if parsing fails (or nothing if parsing succeeds)

Module contents

aiida_ce

Cluster Expansion