CalculatorSetAtoms

class narupatools.ase.calculators.protocols.CalculatorSetAtoms(*args, **kwargs)

Protocol for an ASE calculator that defines the set_atoms method.

This protocol is a useful base class to ensure a calculator implements this method correctly, and provides a docstring describing it.

Inheritance

Methods

__init__	Initialize self.
set_atoms	Called when an ase.atoms.Atoms object is assigned this calculator.

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

set_atoms(atoms: ase.atoms.Atoms, /) → None

Called when an ase.atoms.Atoms object is assigned this calculator.

Parameters

atoms – Atoms this is assigned to.