def test_potential_infinite_gpu(graphene_atoms):
potential = Potential(atoms=graphene_atoms,
sampling=.1,
projection='infinite',
parametrization='kirkland',
device='gpu')
potential.build(pbar=False)
def test_potential_storage():
atoms = Atoms('CO', positions=[(2, 3, 1), (3, 2, 3)], cell=(4, 6, 4.3))
potential = Potential(atoms=atoms, sampling=.1, device='gpu')
assert type(potential.build().array) is cp.ndarray
potential = Potential(atoms=atoms, sampling=.1, device='gpu', storage='cpu')
assert type(potential.build().array) is np.ndarray
def test_potential_to_hyperspy():
import hyperspy.api as hs
atoms = Atoms('CO', positions=[(2, 3, 1), (3, 2, 3)], cell=(4, 6, 4.3))
potential = Potential(atoms=atoms, sampling=.1)
array_potential = potential.build()
sig = array_potential.to_hyperspy()
assert isinstance(sig, hs.signals.BaseSignal)
def test_potential_build_gpu():
atoms = Atoms('CO', positions=[(2, 3, 1), (3, 2, 3)], cell=(4, 6, 4.3))
potential = Potential(atoms=atoms, sampling=.1, device='gpu')
array_potential = potential.build()
assert np.all(asnumpy(array_potential[2].array) == asnumpy(potential[2].array))
potential = Potential(atoms=atoms, sampling=.1, device='cpu')
assert np.allclose(asnumpy(array_potential[2].array), potential[2].array)
def test_export_import_potential(tmp_path, graphene_atoms):
d = tmp_path / 'sub'
d.mkdir()
path = d / 'potential.hdf5'
potential = Potential(graphene_atoms, sampling=.05)
precalculated_potential = potential.build(pbar=False)
precalculated_potential.write(path)
imported_potential = PotentialArray.read(path)
assert np.allclose(imported_potential.array, precalculated_potential.array)
assert np.allclose(imported_potential.extent,
precalculated_potential.extent)
assert np.allclose(imported_potential._slice_thicknesses,
precalculated_potential._slice_thicknesses)
def test_potential_build():
atoms = Atoms('CO', positions=[(2, 3, 1), (3, 2, 3)], cell=(4, 6, 4.3))
potential = Potential(atoms=atoms, sampling=.1)
array_potential = potential.build()
assert np.all(array_potential[2].array == potential[2].array)