def test_struc_to_ase():
from ase import Atoms
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))
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())
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)
