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)