sgdml.intf package

sgdml.intf.ase_calc module

class sgdml.intf.ase_calc.SGDMLCalculator(model_path, E_to_eV=0.04336410390059322, F_to_eV_Ang=0.04336410390059322, use_torch=False, *args, **kwargs)

Bases: ase.calculators.calculator.Calculator

calculate(atoms=None, *args, **kwargs)

Do the calculation.

properties: list of str

List of what needs to be calculated. Can be any combination of ‘energy’, ‘forces’, ‘stress’, ‘dipole’, ‘charges’, ‘magmom’ and ‘magmoms’.

system_changes: list of str

List of what has changed since last calculation. Can be any combination of these six: ‘positions’, ‘numbers’, ‘cell’, ‘pbc’, ‘initial_charges’ and ‘initial_magmoms’.

Subclasses need to implement this, but can ignore properties and system_changes if they want. Calculated properties should be inserted into results dictionary like shown in this dummy example:

self.results = {'energy': 0.0,
                'forces': np.zeros((len(atoms), 3)),
                'stress': np.zeros(6),
                'dipole': np.zeros(3),
                'charges': np.zeros(len(atoms)),
                'magmom': 0.0,
                'magmoms': np.zeros(len(atoms))}

The subclass implementation should first call this implementation to set the atoms attribute and create any missing directories.

implemented_properties: List[str] = ['energy', 'forces']