def varied_test_struc():
struc = Structure(np.eye(3),
species=[1, 2, 2, 3, 3, 4, 4, 4, 4, 3],
positions=np.array(
[np.random.uniform(-1, 1, 3) for i in range(10)]))
struc.forces = np.array([np.random.uniform(-1, 1, 3) for _ in range(10)])
return struc
def test_struc_to_ase():
uc = Structure(
species=["Pd" for i in range(10)] + ["Ag" for i in range(10)],
positions=np.random.rand(20, 3),
cell=np.random.rand(3, 3),
)
uc.forces = np.random.randn(20, 3)
uc.energy = np.random.rand()
uc.stress = np.random.randn(6)
new_atoms = Structure.to_ase_atoms(uc)
assert np.all(uc.species_labels == new_atoms.get_chemical_symbols())
assert np.all(uc.positions == new_atoms.get_positions())
assert np.all(uc.cell == new_atoms.get_cell())
assert np.all(new_atoms.get_forces() == uc.forces)
assert np.all(new_atoms.get_potential_energy() == uc.energy)
assert np.all(new_atoms.get_stress() == uc.stress)
