aiida_crystal17.gulp.calculations package¶
Submodules¶
aiida_crystal17.gulp.calculations.gulp_abstract module¶
Plugin to run GULP
-
class
aiida_crystal17.gulp.calculations.gulp_abstract.
GulpAbstractCalculation
(*args, **kwargs)[source]¶ Bases:
aiida.engine.processes.calcjobs.calcjob.CalcJob
AiiDA calculation plugin to run the gulp executable, Subclasses must at least implement the
create_input
andget_retrieve_list
methods, and specify a defaultmetadata.options.parser_name
in the specConstruct 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)[source]¶ should return the content for main.gin
-
link_output_results
= 'results'¶
-
link_output_structure
= 'structure'¶
-
aiida_crystal17.gulp.calculations.gulp_fitting module¶
a calculation plugin to perform fitting of potentials, given a set of structures and observables
-
class
aiida_crystal17.gulp.calculations.gulp_fitting.
GulpFittingCalculation
(*args, **kwargs)[source]¶ 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
.-
prepare_for_submission
(tempfolder)[source]¶ 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_settings
(dct)[source]¶ validate a settings dictionary
- Parameters
dct (aiida.orm.Dict) –
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aiida_crystal17.gulp.calculations.gulp_optimize module¶
-
class
aiida_crystal17.gulp.calculations.gulp_optimize.
GulpOptCalculation
(*args, **kwargs)[source]¶ Bases:
aiida_crystal17.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
.
aiida_crystal17.gulp.calculations.gulp_single module¶
-
class
aiida_crystal17.gulp.calculations.gulp_single.
GulpSingleCalculation
(*args, **kwargs)[source]¶ Bases:
aiida_crystal17.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
.