aiida_gulp.calculations package

Submodules

aiida_gulp.calculations.gulp_abstract module

Plugin to run GULP

class aiida_gulp.calculations.gulp_abstract.GulpAbstractCalculation(*args, **kwargs)

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

AiiDA calculation plugin to run the gulp executable, Subclasses must at least implement the create_input and get_retrieve_list methods, and specify a default metadata.options.parser_name in the spec

Construct a CalcJob instance.

Construct the instance only if it is a sub class of CalcJob, otherwise raise InvalidOperation.

See documentation of aiida.engine.Process.

create_input(structure, potential, parameters=None, symmetry=None)

should return the content for main.gin

classmethod define(spec)

get_retrieve_list()

should return the files to be retrieved

link_output_results = 'results'

link_output_structure = 'structure'

prepare_for_submission(tempfolder)

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

Parameters

tempfolder – an aiida.common.folders.Folder subclass where the plugin should put all its files.

aiida_gulp.calculations.gulp_abstract.potential_validator(potential)

aiida_gulp.calculations.gulp_fitting module

a calculation plugin to perform fitting of potentials, given a set of structures and observables

class aiida_gulp.calculations.gulp_fitting.GulpFittingCalculation(*args, **kwargs)

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

a calculation plugin to perform fitting of potentials, given a set of structures and observables

Construct a CalcJob instance.

Construct the instance only if it is a sub class of CalcJob, otherwise raise InvalidOperation.

See documentation of aiida.engine.Process.

create_observable_map(settings)

classmethod define(spec)

define the process specification

prepare_for_submission(tempfolder)

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

Parameters

tempfolder – an aiida.common.folders.Folder subclass where the plugin should put all its files.

settings_schema = {'$schema': 'http://json-schema.org/draft-07/schema', 'definitions': {'weighting': {'default': 100.0, 'description': 'the weighting of an observable', 'exclusiveMinimum': 0, 'type': 'number'}}, 'description': 'a schema for the settings dictionary of a GulpFittingCalculation', 'properties': {'gradient_delta': {'description': 'differencing interval for gradients (default 0.00001 or 0.0001 for relax)', 'exclusiveMinimum': 0, 'type': 'number'}, 'observables': {'additionalProperties': False, 'description': 'the observables to use in the fitting', 'minProperties': 1, 'properties': {'energy': {'properties': {'energy_key': {'default': 'energy', 'description': 'the key in the observables data from which to get the energy', 'type': 'string'}, 'units': {'default': 'eV', 'enum': ['eV', 'kcal', 'au', 'kjmol-1']}, 'units_key': {'default': 'energy_units', 'description': 'the key in the observables data from which to get the energy units', 'type': 'string'}, 'weighting': {'$ref': '#/definitions/weighting'}}, 'type': 'object'}}, 'type': 'object'}}, 'required': ['observables'], 'type': 'object'}

classmethod validate_potential(potential)

classmethod validate_settings(dct)

validate a settings dictionary

Parameters

dct (aiida.orm.Dict) –

aiida_gulp.calculations.gulp_optimize module

class aiida_gulp.calculations.gulp_optimize.GulpOptCalculation(*args, **kwargs)

Bases: aiida_gulp.calculations.gulp_abstract.GulpAbstractCalculation

AiiDA calculation plugin to run the gulp executable, for single point energy calculations

Construct a CalcJob instance.

Construct the instance only if it is a sub class of CalcJob, otherwise raise InvalidOperation.

See documentation of aiida.engine.Process.

create_input(structure, potential, parameters=None, symmetry=None)

should return the content for main.gin

classmethod define(spec)

get_retrieve_list()

should return the files to be retrieved

aiida_gulp.calculations.gulp_single module

class aiida_gulp.calculations.gulp_single.GulpSingleCalculation(*args, **kwargs)

Bases: aiida_gulp.calculations.gulp_abstract.GulpAbstractCalculation

AiiDA calculation plugin to run the gulp executable, for single point energy calculations

Construct a CalcJob instance.

Construct the instance only if it is a sub class of CalcJob, otherwise raise InvalidOperation.

See documentation of aiida.engine.Process.

create_input(structure, potential, parameters=None, symmetry=None)

should return the content for main.gin

classmethod define(spec)

Module contents