Calculations#

These calculations are utilized in training and evaluation processes:

MACE Training Calculation

class aiida_trains_pot.mace.mace_train_plugin.calculations.MaceTrainCalculation(*args: Any, **kwargs: Any)[source]#

AiiDA calculation plugin wrapping the diff executable.

Simple AiiDA plugin wrapper for ‘diffing’ two files.

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

Evaluation Calculation

class aiida_trains_pot.evaluation.calculations.EvaluationCalculation(*args: Any, **kwargs: Any)[source]#

AiiDA calculation plugin wrapping the diff executable.

Simple AiiDA plugin wrapper for ‘diffing’ two files.

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

Calculations