aiida_raspa.calculations package

Module contents

Raspa input plugin.

class aiida_raspa.calculations.RaspaCalculation(*args, **kwargs)[source]

Bases: CalcJob

This is a RaspaCalculation, subclass of CalcJob, to prepare input for RASPA code. For information on RASPA, refer to: https://github.com/iraspa/raspa2.

DEFAULT_PARSER = 'raspa'
INPUT_FILE = 'simulation.input'
OUTPUT_FOLDER = 'Output'
PROJECT_NAME = 'aiida'
RESTART_FOLDER = 'Restart'
__abstractmethods__ = frozenset({})
__module__ = 'aiida_raspa.calculations'
_abc_cache = <_weakrefset.WeakSet object>
_abc_negative_cache = <_weakrefset.WeakSet object>
_abc_negative_cache_version = 54
_abc_registry = <_weakrefset.WeakSet object>
_handle_retrieved_parent_folder(inp, folder)[source]

Enable restart from the retrieved folder.

_handle_system_section(system_dict, folder)[source]

Handle framework(s) and/or box(es).

classmethod define(spec)[source]

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

Parameters

spec – the calculation job process spec to define.

prepare_for_submission(folder)[source]

This is the routine to be called when you want to create the input files and related stuff with a plugin.

Parameters

folder – a aiida.common.folders.Folder subclass where the plugin should put all its files.