def test_asap(): """ Do an ASAP default run """ logging.info("\nInside test_asap TEST") logging.info("Creating a slab of Cu") slab = bulk('Cu','fcc',cubic=True).repeat((5,5,5)) logging.info("loading the ASAP calculator") slab.set_calculator(potential.load('ASAP')) logging.info("Getting the potential energy") energy = slab.get_potential_energy() logging.info("Obtained: {}".format(energy)) logging.info("Leaving test_asap TEST\n")
def Qtest_gpaw(): """ Do a GPAW default run """ logging.info("\nInside test_gpaw TEST") logging.info("Creating a slab of Cu") slab = bulk('Cu','fcc',cubic=True) logging.info("loading the GPAW calculator") slab.set_calculator(potential.load('GPAW')) logging.info("Getting the potential energy") energy = slab.get_potential_energy() logging.info("Obtained: {}".format(energy)) logging.info("Leaving test_GPAW TEST\n")
def test_potential_loaders(): """ Test that all of the potentials load """ potentials = ['ASE','ASAP','EMT','GPAW','LAMMPS','KIM'] for pot in potentials: assert potential.load(pot)