def test_full_io(self): original_top = read_xyz(get_fn('ethane.xyz')) write_xyz(original_top, 'full_conversion.xyz') new_top = read_xyz('full_conversion.xyz') assert original_top.n_sites == new_top.n_sites assert original_top.n_connections == new_top.n_connections assert allclose(original_top.positions, new_top.positions)
def test_full_io(self): original_top = read_xyz(get_fn("ethane.xyz")) write_xyz(original_top, "full_conversion.xyz") new_top = read_xyz("full_conversion.xyz") assert original_top.n_sites == new_top.n_sites assert original_top.n_connections == new_top.n_connections assert_allclose_units(original_top.positions, new_top.positions, rtol=1e-5, atol=1e-8)
def test_write_xyz(self): top = read_xyz(get_fn("ethane.xyz")) write_xyz(top, "tmp.xyz")
def test_write_xyz(self): top = read_xyz(get_fn('ethane.xyz')) write_xyz(top, 'tmp.xyz')