def test_md_trajectory():
structures = md_trajectory_from_vasprun('test_files/test_vasprun.xml')
assert len(structures) == 2
for struct in structures:
assert struct.forces.shape == (6, 3)
assert struct.energy is not None
assert struct.stress.shape == (3, 3)
structures = md_trajectory_from_vasprun('test_files/test_vasprun.xml',
ionic_step_skips=2)
assert len(structures) == 1
def test_read_write_trajectory():
structures = md_trajectory_from_vasprun('test_files/test_vasprun.xml')
fname = 'tst_traj.json'
md_trajectory_to_file(fname, structures)
fstructures = md_trajectory_from_file(fname)
for s, f in zip(structures, fstructures):
assert np.isclose(s.forces, f.forces).all()
assert np.isclose(s.positions, f.positions).all()
os.system('rm tst_traj.json')
