Basic Calculator Class

The Calculator is the general class for a machine learning calculator. A specific class derived from this one must be implemented for each new type of model.

class mlcalcdriver.calculators.calculator.Calculator(available_properties=None, units=None)[source]

Bases: object

Class to be implemented individually for each type of models.

Parameters: available_properties (str or list of str) – Properties that can be predicted by the Calculator. If None, the _get_available_properties method will be used.

run()[source]: To be implemented for each type of model.

_get_available_properties()[source]: To be implemented for each type of model

_get_units()[source]: May be implemented for models for which it is possible. If not implemented, the units must be specified when creating the Calculator instance.

property available_properties

Returns: Properties that can be predicted by the Calculator
Return type: str or list of str

property units

Returns: Dictionary containing the units used by the model keys() are positions and energy.
Return type: dict