def test_equivalence_to_spacegroup(self):
# first 230 magnetic space groups have same symmetry operations
# as normal space groups, so should give same orbits
labels = ["Fm-3m", "Pnma", "P2/c", "P-1"]
points = [[0, 0, 0], [0.5, 0, 0], [0.11, 0.22, 0.33]]
for label in labels:
sg = SpaceGroup(label)
msg = MagneticSpaceGroup(label)
self.assertEqual(sg.crystal_system, msg.crystal_system)
for p in points:
pp_sg = np.array(sg.get_orbit(p))
pp_msg = np.array(msg.get_orbit(p, 0)[0]) # discarding magnetic moment information
pp_sg = pp_sg[np.lexsort(np.transpose(pp_sg)[::-1])] # sorting arrays so we can compare them
pp_msg = pp_msg[np.lexsort(np.transpose(pp_msg)[::-1])]
self.assertTrue(np.allclose(pp_sg, pp_msg))
def test_equivalence_to_spacegroup(self):
# first 230 magnetic space groups have same symmetry operations
# as normal space groups, so should give same orbits
labels = ["Fm-3m", "Pnma", "P2/c", "P-1"]
points = [[0, 0, 0],
[0.5, 0, 0],
[0.11, 0.22, 0.33]]
for label in labels:
sg = SpaceGroup(label)
msg = MagneticSpaceGroup(label)
self.assertEqual(sg.crystal_system, msg.crystal_system)
for p in points:
pp_sg = np.array(sg.get_orbit(p))
pp_msg = np.array(msg.get_orbit(p, 0)[0]) # discarding magnetic moment information
pp_sg = pp_sg[np.lexsort(np.transpose(pp_sg)[::-1])] # sorting arrays so we can compare them
pp_msg = pp_msg[np.lexsort(np.transpose(pp_msg)[::-1])]
self.assertTrue(np.allclose(pp_sg, pp_msg))
def test_get_orbit(self):
sg = SpaceGroup("Fm-3m")
p = np.random.randint(0, 100 + 1, size=(3,)) / 100
self.assertLessEqual(len(sg.get_orbit(p)), sg.order)
def test_get_orbit(self):
sg = SpaceGroup("Fm-3m")
p = np.random.randint(0, 100 + 1, size=(3, )) / 100
self.assertLessEqual(len(sg.get_orbit(p)), sg.order)
def test_get_orbit(self):
sg = SpaceGroup("Fm-3m")
p = np.random.random_integers(0, 100, size=(3,))
p /= 100
self.assertLessEqual(len(sg.get_orbit(p)), sg.order)
def test_get_orbit(self):
sg = SpaceGroup("Fm-3m")
p = np.random.random_integers(0, 100, size=(3, ))
p /= 100
self.assertLessEqual(len(sg.get_orbit(p)), sg.order)
