def test_c2pk_cell_opt() -> None: """Test CP2K cell optimization calculations with the :class:`CP2K_MM` class.""" mol = Molecule(PATH / 'cspbbr3_3d.xyz') s = Settings() s.specific.cp2k += cell_opt.specific.cp2k_mm.copy() s.specific.cp2k.motion.cell_opt.max_iter = 10 s.specific.cp2k.motion.print['forces low'].filename = '' s.gmax = [22, 22, 22] s.cell_parameters = [25.452, 35.995, 24.452] s.charge = { 'param': 'charge', 'Cs': 0.2, 'Pb': 0.4, 'Br': -0.2, } s.lennard_jones = { 'param': ('sigma', 'epsilon'), 'unit': ('nm', 'kjmol'), 'Cs Cs': (0.585, 1), 'Cs Pb': (0.510, 1), 'Br Se': (0.385, 1), 'Pb Pb': (0.598, 1), 'Br Pb': (0.290, 1), 'Br Br': (0.426, 1), } job = cp2k_mm(settings=s, mol=mol, job_name='cp2k_mm_cell_opt') result = run(job, path=PATH) assertion.eq(result.status, 'successful')
def test_c2pk_cell_opt_mock(mocker: MockFixture) -> None: """Mock a call to CP2K.""" mol = Molecule(PATH / 'cspbbr3_3d.xyz') s = Settings() s.specific.cp2k += cell_opt.specific.cp2k_mm.copy() s.specific.cp2k.motion.cell_opt.max_iter = 10 s.specific.cp2k.motion.print['forces low'].filename = '' s.gmax = [22, 22, 22] s.cell_parameters = [25.452, 35.995, 24.452] s.charge = { 'param': 'charge', 'Cs': 0.2, 'Pb': 0.4, 'Br': -0.2, } s.lennard_jones = { 'param': ('sigma', 'epsilon'), 'unit': ('nm', 'kjmol'), 'Cs Cs': (0.585, 1), 'Cs Pb': (0.510, 1), 'Br Se': (0.385, 1), 'Pb Pb': (0.598, 1), 'Br Pb': (0.290, 1), 'Br Br': (0.426, 1), } job = cp2k_mm(s, mol) run_mocked = mock_runner(mocker, settings=s, jobname="cp2k_mm_cell_opt") result = run_mocked(job) assertion.eq(result.status, 'successful') ref_volume = np.load(PATH / 'volume.npy') ref_coordinates = np.load(PATH / 'coordinates.npy') ref_forces = np.load(PATH / 'forces.npy') ref_lattice = np.load(PATH / 'lattice.npy') np.testing.assert_allclose(result.volume, ref_volume) np.testing.assert_allclose(result.coordinates, ref_coordinates) np.testing.assert_allclose(result.forces, ref_forces) np.testing.assert_allclose(result.lattice, ref_lattice)