CustomPotential

class autoplex.data.rss.utils.CustomPotential(args_str='', pot1=None, pot2=None, param_str=None, param_filename=None, atoms=None, calculation_always_required=False, calc_args=None, add_arrays=None, add_info=None, **kwargs)

Bases: Potential

A custom potential class that modifies the outputs of potentials.

calculate(*args, **kwargs)

Update the atoms object with forces, energy, and virial information.