def test_atoms_load_cml__w_path_loads_elements_bonds(): atoms = Atoms.load_cml("tests/uio66/uio66-linker.cml") assert atoms.elements == [ "C", "O", "O", "C", "C", "H", "H", "C", "C", "C", "C", "H", "H", "O", "C", "O" ] assert (atoms.bonds == [[0, 1], [10, 11], [0, 2], [0, 3], [3, 10], [9, 10], [3, 4], [9, 12], [8, 9], [4, 5], [4, 7], [7, 8], [8, 14], [6, 7], [13, 14], [14, 15]]).all()
def uio66_linker_cml(): with Path("tests/uio66/uio66-linker.cml") as path: yield Atoms.load_cml(path)