def test_supercell_graphene_22(): system11 = get_system_graphene8() system22 = system11.supercell(2, 2) assert abs(system22.cell.volume - system11.cell.volume*4) < 1e-10 assert abs(system22.cell.rvecs - system11.cell.rvecs*2).max() < 1e-10 assert system22.natom == system11.natom*4 assert system22.nbond == system11.nbond*4 assert abs(system22.pos[8:16] - system11.pos - system11.cell.rvecs[1]).max() < 1e-10 assert abs(system22.pos[-8:] - system11.pos - system11.cell.rvecs.sum(axis=0)).max() < 1e-10 assert issubclass(system22.bonds.dtype.type, int)
def test_iter_matches_peroxide_graphene8(): system0 = get_system_graphene8() system1 = get_system_peroxide() assert len(list(system0.iter_matches(system1))) == 0