def test_extend_not_hnf(self):
fcc_latt = [0, 5, 5,
5, 0, 5,
5, 5, 0]
fcc_pos = [(0, 0, 0),
(0.5, 0.5, 0.5)]
fcc_atoms = [1, 2]
fcc_pcell = Cell(fcc_latt, fcc_pos, fcc_atoms)
op_ext = numpy.array([-1, 1, 1,
1, -1, 1,
1, 1, -1]).reshape((3, 3))
ext_fcc = fcc_pcell.extend(op_ext)
wanted_latt = numpy.array([10, 0, 0,
0, 10, 0,
0, 0, 10]).reshape((3, 3))
wanted_pos = numpy.array([(0, 0, 0),
(0.5, 0.5, 0),
(0.5, 0, 0.5),
(0, 0.5, 0.5),
(0.5, 0.5, 0.5),
(0, 0, 0.5),
(0, 0.5, 0),
(0.5, 0, 0)])
wanted_atoms = numpy.array([1, 1, 1, 1, 2, 2, 2, 2])
numpy.testing.assert_almost_equal(ext_fcc.lattice, wanted_latt)
numpy.testing.assert_almost_equal(ext_fcc.positions, wanted_pos)
numpy.testing.assert_almost_equal(ext_fcc.atoms, wanted_atoms)
def test_extend_bug(self):
sc_latt = [4, 0, 0, 0, 4, 0, 0, 0, 4]
sc_pos = [(0, 0, 0)]
sc_atoms = [1]
sc_pcell = Cell(sc_latt, sc_pos, sc_atoms)
op_ext = numpy.array([1, 0, 0, 0, 1, 0, 0, 0, 5]).reshape((3, 3))
ext_sc = sc_pcell.extend(op_ext) # raise ValueError
pass