def symm_data(self):
"""Returns the band data folded back to the first BZ and applies
symmetry operations. Returns an index array to reduce memory usage."""
pg = PointGroup(self.run.spacegroup.point_group)
# apply symmetry operations from point group
return self.apply_symmetry(self.data, pg.symmetry_ops)
def test_is_sub_super_group(self):
pgmmm = PointGroup("mmm")
pgmm2 = PointGroup("mm2")
pg222 = PointGroup("222")
pg4 = PointGroup("4")
self.assertTrue(pgmmm.is_supergroup(pgmm2))
self.assertTrue(pgmm2.is_subgroup(pgmmm))
self.assertTrue(pgmmm.is_supergroup(pg222))
self.assertFalse(pgmmm.is_supergroup(pg4))
pgm3m = PointGroup("m-3m")
pg6mmm = PointGroup("6/mmm")
pg3m = PointGroup("-3m")
# TODO: Fix the test below.
#self.assertTrue(pg3m.is_subgroup(pgm3m))
self.assertTrue(pg3m.is_subgroup(pg6mmm))
self.assertFalse(pgm3m.is_supergroup(pg6mmm))
def test_is_sub_super_group(self):
with warnings.catch_warnings() as w:
warnings.simplefilter("ignore")
pgmmm = PointGroup("mmm")
pgmm2 = PointGroup("mm2")
pg222 = PointGroup("222")
pg4 = PointGroup("4")
self.assertTrue(pgmmm.is_supergroup(pgmm2))
self.assertTrue(pgmm2.is_subgroup(pgmmm))
self.assertTrue(pgmmm.is_supergroup(pg222))
self.assertFalse(pgmmm.is_supergroup(pg4))
pgm3m = PointGroup("m-3m")
pg6mmm = PointGroup("6/mmm")
pg3m = PointGroup("-3m")
# TODO: Fix the test below.
# self.assertTrue(pg3m.is_subgroup(pgm3m))
self.assertTrue(pg3m.is_subgroup(pg6mmm))
self.assertFalse(pgm3m.is_supergroup(pg6mmm))
def sg_pg_compare(mpid='mp-989535'):
stru = m.get_structure_by_material_id(mpid)
spa = SpacegroupAnalyzer(stru)
pg_name = spa.get_symmetry_dataset()['pointgroup']
pg_ops = PointGroup(pg_name).symmetry_ops
sp_ops = []
sp_mats = []
pg_mats = []
for op in pg_ops:
rotation = op.rotation_matrix
pg_mats.append(jsanitize(rotation))
for op in spa.get_symmetry_operations():
rotation = op.rotation_matrix
sp_mats.append(jsanitize(rotation))
sp_ops.append(SymmOp.from_rotation_and_translation(
rotation, (0, 0, 0)))
sp_ops = set(sp_ops)
#pg_mats.sort();sp_mats.sort()
return pg_mats, sp_mats
def test_get_orbit(self):
pg = PointGroup("mmm")
self.assertEqual(len(pg.get_orbit([0.1, 0.1, 0.1])), 8)
self.assertEqual(len(pg.get_orbit([0, 0, 0.1])), 2)
self.assertEqual(len(pg.get_orbit([1.2, 1.2, 1])), 8)
def test_is_sub_super_group(self):
with warnings.catch_warnings() as w:
warnings.simplefilter("ignore")
pgmmm = PointGroup("mmm")
pgmm2 = PointGroup("mm2")
pg222 = PointGroup("222")
pg4 = PointGroup("4")
self.assertTrue(pgmmm.is_supergroup(pgmm2))
self.assertTrue(pgmm2.is_subgroup(pgmmm))
self.assertTrue(pgmmm.is_supergroup(pg222))
self.assertFalse(pgmmm.is_supergroup(pg4))
pgm3m = PointGroup("m-3m")
pg6mmm = PointGroup("6/mmm")
pg3m = PointGroup("-3m")
# TODO: Fix the test below.
# self.assertTrue(pg3m.is_subgroup(pgm3m))
self.assertTrue(pg3m.is_subgroup(pg6mmm))
self.assertFalse(pgm3m.is_supergroup(pg6mmm))
def test_get_orbit(self):
pg = PointGroup("mmm")
self.assertEqual(len(pg.get_orbit([0.1, 0.1, 0.1])), 8)
self.assertEqual(len(pg.get_orbit([0, 0, 0.1])), 2)
self.assertEqual(len(pg.get_orbit([1.2, 1.2, 1])), 8)
def test_order(self):
order = {"mmm": 8, "432": 24, "-6m2": 12}
for k, v in order.items():
pg = PointGroup(k)
self.assertEqual(order[k], len(pg.symmetry_ops))
def test_is_sub_super_group(self):
pgmmm = PointGroup("mmm")
pgmm2 = PointGroup("mm2")
pg222 = PointGroup("222")
pg4 = PointGroup("4")
self.assertTrue(pgmmm.is_supergroup(pgmm2))
self.assertTrue(pgmm2.is_subgroup(pgmmm))
self.assertTrue(pgmmm.is_supergroup(pg222))
self.assertFalse(pgmmm.is_supergroup(pg4))
pgm3m = PointGroup("m-3m")
pg6mmm = PointGroup("6/mmm")
pg3m = PointGroup("-3m")
# TODO: Fix the test below.
# self.assertTrue(pg3m.is_subgroup(pgm3m))
self.assertTrue(pg3m.is_subgroup(pg6mmm))
self.assertFalse(pgm3m.is_supergroup(pg6mmm))
