narupatools.ase.calculators

Various ASE calculators for debugging and simple systems.

ASE delegates the calculation of energy, forces, charges and few other properties to a ‘calculator’, which can be equated to a forcefield in other engines.

Modules

narupatools.ase.calculators.constant_calculator	ASE calculator that is initialized with constant values.
narupatools.ase.calculators.null_calculator	An ASE calculator that does nothing.
narupatools.ase.calculators.onebody_potential_calculator	ASE calculator that calculates a force and energy that depends on each body.
narupatools.ase.calculators.protocols	Protocols for use with ASE calculators.