def test_read_gro_wrong_atom_number(gro_wrong_length): # pylint: disable=redefined-outer-name """ Test that the GRO reader raises an exception if the number of atoms is not consistent. """ with pytest.raises(ValueError): gro.read_gro(gro_wrong_length)
def test_read_gro(gro_reference, exclude, ignh): # pylint: disable=redefined-outer-name """ Test the GRO reader. """ filename, reference = gro_reference filter_molecule(reference, exclude=exclude, ignh=ignh) molecule = gro.read_gro(filename, exclude=exclude, ignh=ignh) pprint(list(molecule.nodes.items())) assert_molecule_equal(molecule, reference)