def test_merge_sites(self): species = [{'Ag': 0.5}, {'Cl': 0.25}, {'Cl': 0.1}, {'Ag': 0.5}, {'F': 0.15}, {'F': 0.1}] coords = [[0, 0, 0], [0.5, 0.5, 0.5], [0.5, 0.5, 0.5], [0, 0, 0], [0.5, 0.5, 1.501], [0.5, 0.5, 1.501]] s = Structure(Lattice.cubic(1), species, coords) s.merge_sites(mode="s") self.assertEqual(s[0].specie.symbol, 'Ag') self.assertEqual(s[1].species_and_occu, Composition({'Cl': 0.35, 'F': 0.25})) self.assertArrayAlmostEqual(s[1].frac_coords, [.5, .5, .5005]) # Test for TaS2 with spacegroup 166 in 160 setting. l = Lattice.from_lengths_and_angles([3.374351, 3.374351, 20.308941], [90.000000, 90.000000, 120.000000]) species = ["Ta", "S", "S"] coords = [[0.000000, 0.000000, 0.944333], [0.333333, 0.666667, 0.353424], [0.666667, 0.333333, 0.535243]] tas2 = Structure.from_spacegroup(160, l, species, coords) assert len(tas2) == 13 tas2.merge_sites(mode="d") assert len(tas2) == 9 l = Lattice.from_lengths_and_angles([3.587776, 3.587776, 19.622793], [90.000000, 90.000000, 120.000000]) species = ["Na", "V", "S", "S"] coords = [[0.333333, 0.666667, 0.165000], [0.000000, 0.000000, 0.998333], [0.333333, 0.666667, 0.399394], [0.666667, 0.333333, 0.597273]] navs2 = Structure.from_spacegroup(160, l, species, coords) assert len(navs2) == 18 navs2.merge_sites(mode="d") assert len(navs2) == 12
def test_merge_sites(self): species = [{ 'Ag': 0.5 }, { 'Cl': 0.25 }, { 'Cl': 0.1 }, { 'Ag': 0.5 }, { 'F': 0.15 }, { 'F': 0.1 }] coords = [[0, 0, 0], [0.5, 0.5, 0.5], [0.5, 0.5, 0.5], [0, 0, 0], [0.5, 0.5, 1.501], [0.5, 0.5, 1.501]] s = Structure(Lattice.cubic(1), species, coords) s.merge_sites() self.assertEqual(s[0].specie.symbol, 'Ag') self.assertEqual(s[1].species_and_occu, Composition({ 'Cl': 0.35, 'F': 0.25 })) self.assertArrayAlmostEqual(s[1].frac_coords, [.5, .5, .5005])
def test_merge_sites(self): species = [{'Ag': 0.5}, {'Cl': 0.35}, {'Ag': 0.5}, {'F': 0.25}] coords = [[0, 0, 0], [0.5, 0.5, 0.5], [0, 0, 0], [0.5, 0.5, 1.501]] s = Structure(Lattice.cubic(1), species, coords) s.merge_sites() self.assertEqual(s[0].specie.symbol, 'Ag') self.assertEqual(s[1].species_and_occu, Composition({'Cl': 0.35, 'F': 0.25})) self.assertArrayAlmostEqual(s[1].frac_coords, [.5, .5, .5005])
def test_merge_sites(self): species = [{ 'Ag': 0.5 }, { 'Cl': 0.25 }, { 'Cl': 0.1 }, { 'Ag': 0.5 }, { 'F': 0.15 }, { 'F': 0.1 }] coords = [[0, 0, 0], [0.5, 0.5, 0.5], [0.5, 0.5, 0.5], [0, 0, 0], [0.5, 0.5, 1.501], [0.5, 0.5, 1.501]] s = Structure(Lattice.cubic(1), species, coords) s.merge_sites(mode="s") self.assertEqual(s[0].specie.symbol, 'Ag') self.assertEqual(s[1].species_and_occu, Composition({ 'Cl': 0.35, 'F': 0.25 })) self.assertArrayAlmostEqual(s[1].frac_coords, [.5, .5, .5005]) # Test for TaS2 with spacegroup 166 in 160 setting. l = Lattice.from_lengths_and_angles([3.374351, 3.374351, 20.308941], [90.000000, 90.000000, 120.000000]) species = ["Ta", "S", "S"] coords = [[0.000000, 0.000000, 0.944333], [0.333333, 0.666667, 0.353424], [0.666667, 0.333333, 0.535243]] tas2 = Structure.from_spacegroup(160, l, species, coords) assert len(tas2) == 13 tas2.merge_sites(mode="d") assert len(tas2) == 9 l = Lattice.from_lengths_and_angles([3.587776, 3.587776, 19.622793], [90.000000, 90.000000, 120.000000]) species = ["Na", "V", "S", "S"] coords = [[0.333333, 0.666667, 0.165000], [0.000000, 0.000000, 0.998333], [0.333333, 0.666667, 0.399394], [0.666667, 0.333333, 0.597273]] navs2 = Structure.from_spacegroup(160, l, species, coords) assert len(navs2) == 18 navs2.merge_sites(mode="d") assert len(navs2) == 12