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)
