def test_from_magnetic_spacegroup(self):
# AFM MnF
s1 = Structure.from_magnetic_spacegroup("P4_2'/mnm'", Lattice.tetragonal(4.87, 3.30),
["Mn", "F"],
[[0, 0, 0],
[0.30, 0.30, 0.00]],
{'magmom': [4, 0]})
self.assertEqual(s1.formula, "Mn2 F4")
self.assertEqual(sum(map(float, s1.site_properties['magmom'])), 0)
self.assertEqual(max(map(float, s1.site_properties['magmom'])), 4)
self.assertEqual(min(map(float, s1.site_properties['magmom'])), -4)
# AFM LaMnO3, ordered on (001) planes
s2 = Structure.from_magnetic_spacegroup("Pn'ma'", Lattice.orthorhombic(5.75, 7.66, 5.53),
["La", "Mn", "O", "O"],
[[0.05, 0.25, 0.99],
[0.00, 0.00, 0.50],
[0.48, 0.25, 0.08],
[0.31, 0.04, 0.72]],
{'magmom': [0, Magmom([4, 0, 0]), 0, 0]})
self.assertEqual(s2.formula, "La4 Mn4 O12")
self.assertEqual(sum(map(float, s2.site_properties['magmom'])), 0)
self.assertEqual(max(map(float, s2.site_properties['magmom'])), 4)
self.assertEqual(min(map(float, s2.site_properties['magmom'])), -4)
def test_lattice_2_lmpbox(self):
matrix = np.diag(np.random.randint(5, 14, size=(3,))) + np.random.rand(3, 3) * 0.2 - 0.1
init_latt = Lattice(matrix)
frac_coords = np.random.rand(10, 3)
init_structure = Structure(init_latt, ["H"] * 10, frac_coords)
origin = np.random.rand(3) * 10 - 5
box, symmop = lattice_2_lmpbox(lattice=init_latt, origin=origin)
boxed_latt = box.to_lattice()
np.testing.assert_array_almost_equal(init_latt.abc, boxed_latt.abc)
np.testing.assert_array_almost_equal(init_latt.angles, boxed_latt.angles)
cart_coords = symmop.operate_multi(init_structure.cart_coords) - origin
boxed_structure = Structure(boxed_latt, ["H"] * 10, cart_coords, coords_are_cartesian=True)
np.testing.assert_array_almost_equal(boxed_structure.frac_coords, frac_coords)
tetra_latt = Lattice.tetragonal(5, 5)
tetra_box, _ = lattice_2_lmpbox(tetra_latt)
self.assertIsNone(tetra_box.tilt)
ortho_latt = Lattice.orthorhombic(5, 5, 5)
ortho_box, _ = lattice_2_lmpbox(ortho_latt)
self.assertIsNone(ortho_box.tilt)
rot_tetra_latt = Lattice([[5, 0, 0], [0, 2, 2], [0, -2, 2]])
_, rotop = lattice_2_lmpbox(rot_tetra_latt)
np.testing.assert_array_almost_equal(
rotop.rotation_matrix,
[
[1, 0, 0],
[0, 2 ** 0.5 / 2, 2 ** 0.5 / 2],
[0, -(2 ** 0.5) / 2, 2 ** 0.5 / 2],
],
)
def test_is_compatible(self):
cubic = Lattice.cubic(1)
hexagonal = Lattice.hexagonal(1, 2)
rhom = Lattice.rhombohedral(3, 80)
tet = Lattice.tetragonal(1, 2)
ortho = Lattice.orthorhombic(1, 2, 3)
msg = MagneticSpaceGroup("Fm-3m")
self.assertTrue(msg.is_compatible(cubic))
self.assertFalse(msg.is_compatible(hexagonal))
msg = MagneticSpaceGroup("Pnma")
self.assertTrue(msg.is_compatible(cubic))
self.assertTrue(msg.is_compatible(tet))
self.assertTrue(msg.is_compatible(ortho))
self.assertFalse(msg.is_compatible(rhom))
self.assertFalse(msg.is_compatible(hexagonal))
msg = MagneticSpaceGroup("P2/c")
self.assertTrue(msg.is_compatible(cubic))
self.assertTrue(msg.is_compatible(tet))
self.assertTrue(msg.is_compatible(ortho))
self.assertFalse(msg.is_compatible(rhom))
self.assertFalse(msg.is_compatible(hexagonal))
msg = MagneticSpaceGroup("P-1")
self.assertTrue(msg.is_compatible(cubic))
self.assertTrue(msg.is_compatible(tet))
self.assertTrue(msg.is_compatible(ortho))
self.assertTrue(msg.is_compatible(rhom))
self.assertTrue(msg.is_compatible(hexagonal))
def test_get_xrd_data(self):
a = 4.209
latt = Lattice.cubic(a)
structure = Structure(latt, ["Cs", "Cl"], [[0, 0, 0], [0.5, 0.5, 0.5]])
c = XRDCalculator()
data = c.get_xrd_data(structure, two_theta_range=(0, 90))
#Check the first two peaks
self.assertAlmostEqual(data[0][0], 21.107738329639844)
self.assertAlmostEqual(data[0][1], 36.483184003748946)
self.assertEqual(data[0][2], {(1, 0, 0): 6})
self.assertAlmostEqual(data[0][3], 4.2089999999999996)
self.assertAlmostEqual(data[1][0], 30.024695921112777)
self.assertAlmostEqual(data[1][1], 100)
self.assertEqual(data[1][2], {(1, 1, 0): 12})
self.assertAlmostEqual(data[1][3], 2.976212442014178)
s = read_structure(os.path.join(test_dir, "LiFePO4.cif"))
data = c.get_xrd_data(s, two_theta_range=(0, 90))
self.assertAlmostEqual(data[1][0], 17.03504233621785)
self.assertAlmostEqual(data[1][1], 50.400928948337075)
s = read_structure(os.path.join(test_dir, "Li10GeP2S12.cif"))
data = c.get_xrd_data(s, two_theta_range=(0, 90))
self.assertAlmostEqual(data[1][0], 14.058274883353876)
self.assertAlmostEqual(data[1][1], 4.4111123641667671)
# Test a hexagonal structure.
s = read_structure(os.path.join(test_dir, "Graphite.cif"),
primitive=False)
data = c.get_xrd_data(s, two_theta_range=(0, 90))
self.assertAlmostEqual(data[0][0], 7.929279053132362)
self.assertAlmostEqual(data[0][1], 100)
self.assertAlmostEqual(len(list(data[0][2].keys())[0]), 4)
#Add test case with different lengths of coefficients.
#Also test d_hkl.
coords = [[0.25, 0.25, 0.173], [0.75, 0.75, 0.827], [0.75, 0.25, 0],
[0.25, 0.75, 0], [0.25, 0.25, 0.676], [0.75, 0.75, 0.324]]
sp = ["Si", "Si", "Ru", "Ru", "Pr", "Pr"]
s = Structure(Lattice.tetragonal(4.192, 6.88), sp, coords)
data = c.get_xrd_data(s)
self.assertAlmostEqual(data[0][0], 12.86727341476735)
self.assertAlmostEqual(data[0][1], 31.448239816769796)
self.assertAlmostEqual(data[0][3], 6.88)
self.assertEqual(len(data), 42)
data = c.get_xrd_data(s, two_theta_range=[0, 60])
self.assertEqual(len(data), 18)
#Test with and without Debye-Waller factor
tungsten = Structure(Lattice.cubic(3.1653), ["W"] * 2,
[[0, 0, 0], [0.5, 0.5, 0.5]])
data = c.get_xrd_data(tungsten, scaled=False)
self.assertAlmostEqual(data[0][0], 40.294828554672264)
self.assertAlmostEqual(data[0][1], 2414237.5633093244)
self.assertAlmostEqual(data[0][3], 2.2382050944897789)
c = XRDCalculator(debye_waller_factors={"W": 0.1526})
data = c.get_xrd_data(tungsten, scaled=False)
self.assertAlmostEqual(data[0][0], 40.294828554672264)
self.assertAlmostEqual(data[0][1], 2377745.2296686019)
self.assertAlmostEqual(data[0][3], 2.2382050944897789)
def test_primitive_structure_volume_check(self):
l = Lattice.tetragonal(10, 30)
coords = [[0.5, 0.8, 0], [0.5, 0.2, 0], [0.5, 0.8, 0.333],
[0.5, 0.5, 0.333], [0.5, 0.5, 0.666], [0.5, 0.2, 0.666]]
s = IStructure(l, ["Ag"] * 6, coords)
sprim = s.get_primitive_structure(tolerance=0.1)
self.assertEqual(len(sprim), 6)
def test_from_spacegroup(self):
s1 = Structure.from_spacegroup("Fm-3m", Lattice.cubic(3), ["Li", "O"],
[[0.25, 0.25, 0.25], [0, 0, 0]])
self.assertEqual(s1.formula, "Li8 O4")
s2 = Structure.from_spacegroup(225, Lattice.cubic(3), ["Li", "O"],
[[0.25, 0.25, 0.25], [0, 0, 0]])
self.assertEqual(s1, s2)
s2 = Structure.from_spacegroup(225,
Lattice.cubic(3), ["Li", "O"],
[[0.25, 0.25, 0.25], [0, 0, 0]],
site_properties={"charge": [1, -2]})
self.assertEqual(sum(s2.site_properties["charge"]), 0)
s = Structure.from_spacegroup("Pm-3m", Lattice.cubic(3), ["Cs", "Cl"],
[[0, 0, 0], [0.5, 0.5, 0.5]])
self.assertEqual(s.formula, "Cs1 Cl1")
self.assertRaises(ValueError, Structure.from_spacegroup, "Pm-3m",
Lattice.tetragonal(1, 3), ["Cs", "Cl"],
[[0, 0, 0], [0.5, 0.5, 0.5]])
self.assertRaises(ValueError, Structure.from_spacegroup, "Pm-3m",
Lattice.cubic(3), ["Cs"],
[[0, 0, 0], [0.5, 0.5, 0.5]])
def test_get_xrd_data(self):
a = 4.209
latt = Lattice.cubic(a)
structure = Structure(latt, ["Cs", "Cl"], [[0, 0, 0], [0.5, 0.5, 0.5]])
c = XRDCalculator()
data = c.get_xrd_data(structure, two_theta_range=(0, 90))
#Check the first two peaks
self.assertAlmostEqual(data[0][0], 21.107738329639844)
self.assertAlmostEqual(data[0][1], 36.483184003748946)
self.assertEqual(data[0][2], {(1, 0, 0): 6})
self.assertAlmostEqual(data[0][3], 4.2089999999999996)
self.assertAlmostEqual(data[1][0], 30.024695921112777)
self.assertAlmostEqual(data[1][1], 100)
self.assertEqual(data[1][2], {(1, 1, 0): 12})
self.assertAlmostEqual(data[1][3], 2.976212442014178)
s = read_structure(os.path.join(test_dir, "LiFePO4.cif"))
data = c.get_xrd_data(s, two_theta_range=(0, 90))
self.assertAlmostEqual(data[1][0], 17.03504233621785)
self.assertAlmostEqual(data[1][1], 50.400928948337075)
s = read_structure(os.path.join(test_dir, "Li10GeP2S12.cif"))
data = c.get_xrd_data(s, two_theta_range=(0, 90))
self.assertAlmostEqual(data[1][0], 14.058274883353876)
self.assertAlmostEqual(data[1][1], 4.4111123641667671)
# Test a hexagonal structure.
s = read_structure(os.path.join(test_dir, "Graphite.cif"),
primitive=False)
data = c.get_xrd_data(s, two_theta_range=(0, 90))
self.assertAlmostEqual(data[0][0], 7.929279053132362)
self.assertAlmostEqual(data[0][1], 100)
self.assertAlmostEqual(len(list(data[0][2].keys())[0]), 4)
#Add test case with different lengths of coefficients.
#Also test d_hkl.
coords = [[0.25, 0.25, 0.173], [0.75, 0.75, 0.827], [0.75, 0.25, 0],
[0.25, 0.75, 0], [0.25, 0.25, 0.676], [0.75, 0.75, 0.324]]
sp = ["Si", "Si", "Ru", "Ru", "Pr", "Pr"]
s = Structure(Lattice.tetragonal(4.192, 6.88), sp, coords)
data = c.get_xrd_data(s)
self.assertAlmostEqual(data[0][0], 12.86727341476735)
self.assertAlmostEqual(data[0][1], 31.448239816769796)
self.assertAlmostEqual(data[0][3], 6.88)
self.assertEqual(len(data), 42)
data = c.get_xrd_data(s, two_theta_range=[0, 60])
self.assertEqual(len(data), 18)
#Test with and without Debye-Waller factor
tungsten = Structure(Lattice.cubic(3.1653), ["W"] * 2,
[[0, 0, 0], [0.5, 0.5, 0.5]])
data = c.get_xrd_data(tungsten, scaled=False)
self.assertAlmostEqual(data[0][0], 40.294828554672264)
self.assertAlmostEqual(data[0][1], 2414237.5633093244)
self.assertAlmostEqual(data[0][3], 2.2382050944897789)
c = XRDCalculator(debye_waller_factors={"W": 0.1526})
data = c.get_xrd_data(tungsten, scaled=False)
self.assertAlmostEqual(data[0][0], 40.294828554672264)
self.assertAlmostEqual(data[0][1], 2377745.2296686019)
self.assertAlmostEqual(data[0][3], 2.2382050944897789)
def test_get_pattern(self):
s = self.get_structure("CsCl")
c = XRDCalculator()
xrd = c.get_pattern(s, two_theta_range=(0, 90))
self.assertTrue(xrd.to_json()) # Test MSONAble property
# Check the first two peaks
self.assertAlmostEqual(xrd.x[0], 21.107738329639844)
self.assertAlmostEqual(xrd.y[0], 36.483184003748946)
self.assertEqual(xrd.hkls[0], [{'hkl': (1, 0, 0), 'multiplicity': 6}])
self.assertAlmostEqual(xrd.d_hkls[0], 4.2089999999999996)
self.assertAlmostEqual(xrd.x[1], 30.024695921112777)
self.assertAlmostEqual(xrd.y[1], 100)
self.assertEqual(xrd.hkls[1], [{"hkl": (1, 1, 0), "multiplicity": 12}])
self.assertAlmostEqual(xrd.d_hkls[1], 2.976212442014178)
s = self.get_structure("LiFePO4")
xrd = c.get_pattern(s, two_theta_range=(0, 90))
self.assertAlmostEqual(xrd.x[1], 17.03504233621785)
self.assertAlmostEqual(xrd.y[1], 50.400928948337075)
s = self.get_structure("Li10GeP2S12")
xrd = c.get_pattern(s, two_theta_range=(0, 90))
self.assertAlmostEqual(xrd.x[1], 14.058274883353876)
self.assertAlmostEqual(xrd.y[1], 4.4111123641667671)
# Test a hexagonal structure.
s = self.get_structure("Graphite")
xrd = c.get_pattern(s, two_theta_range=(0, 90))
self.assertAlmostEqual(xrd.x[0], 26.21057350859598)
self.assertAlmostEqual(xrd.y[0], 100)
self.assertAlmostEqual(len(xrd.hkls[0][0]["hkl"]), 4)
# Add test case with different lengths of coefficients.
# Also test d_hkl.
coords = [[0.25, 0.25, 0.173], [0.75, 0.75, 0.827], [0.75, 0.25, 0],
[0.25, 0.75, 0], [0.25, 0.25, 0.676], [0.75, 0.75, 0.324]]
sp = ["Si", "Si", "Ru", "Ru", "Pr", "Pr"]
s = Structure(Lattice.tetragonal(4.192, 6.88), sp, coords)
xrd = c.get_pattern(s)
self.assertAlmostEqual(xrd.x[0], 12.86727341476735)
self.assertAlmostEqual(xrd.y[0], 31.448239816769796)
self.assertAlmostEqual(xrd.d_hkls[0], 6.88)
self.assertEqual(len(xrd), 42)
xrd = c.get_pattern(s, two_theta_range=[0, 60])
self.assertEqual(len(xrd), 18)
# Test with and without Debye-Waller factor
tungsten = Structure(Lattice.cubic(3.1653), ["W"] * 2,
[[0, 0, 0], [0.5, 0.5, 0.5]])
xrd = c.get_pattern(tungsten, scaled=False)
self.assertAlmostEqual(xrd.x[0], 40.294828554672264)
self.assertAlmostEqual(xrd.y[0], 2414237.5633093244)
self.assertAlmostEqual(xrd.d_hkls[0], 2.2382050944897789)
c = XRDCalculator(debye_waller_factors={"W": 0.1526})
xrd = c.get_pattern(tungsten, scaled=False)
self.assertAlmostEqual(xrd.x[0], 40.294828554672264)
self.assertAlmostEqual(xrd.y[0], 2377745.2296686019)
self.assertAlmostEqual(xrd.d_hkls[0], 2.2382050944897789)
c.get_plot(tungsten).show()
def test_kpath_generation(self):
triclinic = [1, 2]
monoclinic = range(3, 16)
orthorhombic = range(16, 75)
tetragonal = range(75, 143)
rhombohedral = range(143, 168)
hexagonal = range(168, 195)
cubic = range(195, 231)
species = ['K', 'La', 'Ti']
coords = [[.345, 5, .77298], [.1345, 5.1, .77298], [.7, .8, .9]]
for i in range(230):
sg_num = i + 1
if sg_num in triclinic:
lattice = Lattice([[3.0233057319441246, 0, 0], [0, 7.9850357844548681, 0], [0, 0, 8.1136762279561818]])
elif sg_num in monoclinic:
lattice = Lattice.monoclinic(2, 9, 1, 99)
elif sg_num in orthorhombic:
lattice = Lattice.orthorhombic(2, 9, 1)
elif sg_num in tetragonal:
lattice = Lattice.tetragonal(2, 9)
elif sg_num in rhombohedral:
lattice = Lattice.hexagonal(2, 95)
elif sg_num in hexagonal:
lattice = Lattice.hexagonal(2, 9)
elif sg_num in cubic:
lattice = Lattice.cubic(2)
struct = Structure.from_spacegroup(sg_num, lattice, species, coords)
kpath = HighSymmKpath(struct) # Throws error if something doesn't work, causing test to fail.
struct_file_path = os.path.join(test_dir_structs, 'ICSD_170.cif')
struct = Structure.from_file(struct_file_path)
hkp = HighSymmKpath(struct)
self.assertEqual(hkp.name, 'MCLC5')
def test_selling_dist(self):
# verification process described here: https://github.com/materialsproject/pymatgen/pull/1888#issuecomment-818072164
np.testing.assert_(Lattice.selling_dist(Lattice.cubic(5), Lattice.cubic(5)) == 0)
hex_lattice = Lattice.hexagonal(5, 8)
triclinic_lattice = Lattice.from_parameters(4, 10, 11, 100, 110, 80)
np.testing.assert_allclose(Lattice.selling_dist(hex_lattice, triclinic_lattice), 76, rtol=0.1)
np.testing.assert_allclose(
Lattice.selling_dist(Lattice.tetragonal(10, 12), Lattice.tetragonal(10.1, 11.9)),
3.7,
rtol=0.1,
)
np.testing.assert_allclose(
Lattice.selling_dist(Lattice.cubic(5), Lattice.from_parameters(8, 10, 12, 80, 90, 95)),
115.6,
rtol=0.1,
)
def test_kpath_generation(self):
triclinic = [1, 2]
monoclinic = range(3, 16)
orthorhombic = range(16, 75)
tetragonal = range(75, 143)
rhombohedral = range(143, 168)
hexagonal = range(168, 195)
cubic = range(195, 231)
species = ['K', 'La', 'Ti']
coords = [[.345, 5, .77298], [.1345, 5.1, .77298], [.7, .8, .9]]
for i in range(230):
sg_num = i + 1
if sg_num in triclinic:
lattice = Lattice([[3.0233057319441246,0,0], [0,7.9850357844548681,0], [0,0,8.1136762279561818]])
elif sg_num in monoclinic:
lattice = Lattice.monoclinic(2, 9, 1, 99)
elif sg_num in orthorhombic:
lattice = Lattice.orthorhombic(2, 9, 1)
elif sg_num in tetragonal:
lattice = Lattice.tetragonal(2, 9)
elif sg_num in rhombohedral:
lattice = Lattice.hexagonal(2, 95)
elif sg_num in hexagonal:
lattice = Lattice.hexagonal(2, 9)
elif sg_num in cubic:
lattice = Lattice.cubic(2)
struct = Structure.from_spacegroup(sg_num, lattice, species, coords)
kpath = HighSymmKpath(struct) #Throws error if something doesn't work, causing test to fail.
def test_is_compatible(self):
cubic = Lattice.cubic(1)
hexagonal = Lattice.hexagonal(1, 2)
rhom = Lattice.rhombohedral(3, 80)
tet = Lattice.tetragonal(1, 2)
ortho = Lattice.orthorhombic(1, 2, 3)
sg = SpaceGroup("Fm-3m")
self.assertTrue(sg.is_compatible(cubic))
self.assertFalse(sg.is_compatible(hexagonal))
sg = SpaceGroup("R-3mH")
self.assertFalse(sg.is_compatible(cubic))
self.assertTrue(sg.is_compatible(hexagonal))
sg = SpaceGroup("R-3m")
self.assertTrue(sg.is_compatible(cubic))
self.assertTrue(sg.is_compatible(rhom))
self.assertFalse(sg.is_compatible(hexagonal))
sg = SpaceGroup("Pnma")
self.assertTrue(sg.is_compatible(cubic))
self.assertTrue(sg.is_compatible(tet))
self.assertTrue(sg.is_compatible(ortho))
self.assertFalse(sg.is_compatible(rhom))
self.assertFalse(sg.is_compatible(hexagonal))
sg = SpaceGroup("P12/c1")
self.assertTrue(sg.is_compatible(cubic))
self.assertTrue(sg.is_compatible(tet))
self.assertTrue(sg.is_compatible(ortho))
self.assertFalse(sg.is_compatible(rhom))
self.assertFalse(sg.is_compatible(hexagonal))
sg = SpaceGroup("P-1")
self.assertTrue(sg.is_compatible(cubic))
self.assertTrue(sg.is_compatible(tet))
self.assertTrue(sg.is_compatible(ortho))
self.assertTrue(sg.is_compatible(rhom))
self.assertTrue(sg.is_compatible(hexagonal))
def test_kpath_generation(self):
triclinic = [1, 2]
monoclinic = range(3, 16)
orthorhombic = range(16, 75)
tetragonal = range(75, 143)
rhombohedral = range(143, 168)
hexagonal = range(168, 195)
cubic = range(195, 231)
species = ["K", "La", "Ti"]
coords = [[0.345, 5, 0.77298], [0.1345, 5.1, 0.77298], [0.7, 0.8, 0.9]]
for i in range(230):
sg_num = i + 1
if sg_num in triclinic:
lattice = Lattice(
[[3.0233057319441246, 1, 0], [0, 7.9850357844548681, 1], [0, 1.2, 8.1136762279561818]]
)
elif sg_num in monoclinic:
lattice = Lattice.monoclinic(2, 9, 1, 99)
elif sg_num in orthorhombic:
lattice = Lattice.orthorhombic(2, 9, 1)
elif sg_num in tetragonal:
lattice = Lattice.tetragonal(2, 9)
elif sg_num in rhombohedral:
lattice = Lattice.hexagonal(2, 95)
elif sg_num in hexagonal:
lattice = Lattice.hexagonal(2, 9)
elif sg_num in cubic:
lattice = Lattice.cubic(2)
struct = Structure.from_spacegroup(sg_num, lattice, species, coords)
kpath = KPathSeek(struct) # Throws error if something doesn't work, causing test to fail.
def test_primitive_structure_volume_check(self):
l = Lattice.tetragonal(10, 30)
coords = [[0.5, 0.8, 0], [0.5, 0.2, 0],
[0.5, 0.8, 0.333], [0.5, 0.5, 0.333],
[0.5, 0.5, 0.666], [0.5, 0.2, 0.666]]
s = IStructure(l, ["Ag"] * 6, coords)
sprim = s.get_primitive_structure(tolerance=0.1)
self.assertEqual(len(sprim), 6)
def test_sulfide_type(self):
# NaS2 -> polysulfide
latt = Lattice.tetragonal(9.59650, 11.78850)
species = ["Na"] * 2 + ["S"] * 2
coords = [
[0.00000, 0.00000, 0.17000],
[0.27600, 0.25000, 0.12500],
[0.03400, 0.25000, 0.29600],
[0.14700, 0.11600, 0.40000],
]
struct = Structure.from_spacegroup(122, latt, species, coords)
self.assertEqual(sulfide_type(struct), "polysulfide")
# NaCl type NaS -> sulfide
latt = Lattice.cubic(5.75)
species = ["Na", "S"]
coords = [[0.00000, 0.00000, 0.00000], [0.50000, 0.50000, 0.50000]]
struct = Structure.from_spacegroup(225, latt, species, coords)
self.assertEqual(sulfide_type(struct), "sulfide")
# Na2S2O3 -> None (sulfate)
latt = Lattice.monoclinic(6.40100, 8.10000, 8.47400, 96.8800)
species = ["Na"] * 2 + ["S"] * 2 + ["O"] * 3
coords = [
[0.29706, 0.62396, 0.08575],
[0.37673, 0.30411, 0.45416],
[0.52324, 0.10651, 0.21126],
[0.29660, -0.04671, 0.26607],
[0.17577, 0.03720, 0.38049],
[0.38604, -0.20144, 0.33624],
[0.16248, -0.08546, 0.11608],
]
struct = Structure.from_spacegroup(14, latt, species, coords)
self.assertEqual(sulfide_type(struct), None)
# Na3PS3O -> sulfide
latt = Lattice.orthorhombic(9.51050, 11.54630, 5.93230)
species = ["Na"] * 2 + ["S"] * 2 + ["P", "O"]
coords = [
[0.19920, 0.11580, 0.24950],
[0.00000, 0.36840, 0.29380],
[0.32210, 0.36730, 0.22530],
[0.50000, 0.11910, 0.27210],
[0.50000, 0.29400, 0.35500],
[0.50000, 0.30300, 0.61140],
]
struct = Structure.from_spacegroup(36, latt, species, coords)
self.assertEqual(sulfide_type(struct), "sulfide")
# test for unphysical cells
struct.scale_lattice(struct.volume * 10)
self.assertEqual(sulfide_type(struct), "sulfide")
def setUp(self):
self.lattice = Lattice.cubic(10.0)
self.cubic = self.lattice
self.tetragonal = Lattice.tetragonal(10, 20)
self.orthorhombic = Lattice.orthorhombic(10, 20, 30)
self.monoclinic = Lattice.monoclinic(10, 20, 30, 66)
self.hexagonal = Lattice.hexagonal(10, 20)
self.rhombohedral = Lattice.rhombohedral(10, 77)
family_names = ["cubic", "tetragonal", "orthorhombic", "monoclinic",
"hexagonal", "rhombohedral"]
self.families = {}
for name in family_names:
self.families[name] = getattr(self, name)
def setUp(self):
self.lattice = Lattice.cubic(10.0)
self.cubic = self.lattice
self.tetragonal = Lattice.tetragonal(10, 20)
self.orthorhombic = Lattice.orthorhombic(10, 20, 30)
self.monoclinic = Lattice.monoclinic(10, 20, 30, 66)
self.hexagonal = Lattice.hexagonal(10, 20)
self.rhombohedral = Lattice.rhombohedral(10, 77)
family_names = ["cubic", "tetragonal", "orthorhombic", "monoclinic",
"hexagonal", "rhombohedral"]
self.families = {}
for name in family_names:
self.families[name] = getattr(self, name)
def test_selling_vector(self):
a1 = 10
np.testing.assert_array_almost_equal(
Lattice.cubic(a1).selling_vector.round(4),
np.array([0, 0, 0, -(a1**2), -(a1**2), -(a1**2)]),
)
a2, c2 = 5, 8
np.testing.assert_array_almost_equal(
Lattice.tetragonal(a2, c2).selling_vector.round(4),
np.array([0, 0, 0, -(a2**2), -(a2**2), -(c2**2)]),
)
a3, b3, c3 = 4, 6, 7
np.testing.assert_array_almost_equal(
Lattice.orthorhombic(a3, b3, c3).selling_vector.round(4),
np.array([0, 0, 0, -(a3**2), -(b3**2), -(c3**2)]),
)
def test_is_compatible(self):
cubic = Lattice.cubic(1)
hexagonal = Lattice.hexagonal(1, 2)
rhom = Lattice.rhombohedral(3, 80)
tet = Lattice.tetragonal(1, 2)
ortho = Lattice.orthorhombic(1, 2, 3)
sg = SpaceGroup("Fm-3m")
self.assertTrue(sg.is_compatible(cubic))
self.assertFalse(sg.is_compatible(hexagonal))
sg = SpaceGroup("R-3m:H")
self.assertFalse(sg.is_compatible(cubic))
self.assertTrue(sg.is_compatible(hexagonal))
sg = SpaceGroup("R-3m:R")
self.assertTrue(sg.is_compatible(cubic))
self.assertTrue(sg.is_compatible(rhom))
self.assertFalse(sg.is_compatible(hexagonal))
sg = SpaceGroup("Pnma")
self.assertTrue(sg.is_compatible(cubic))
self.assertTrue(sg.is_compatible(tet))
self.assertTrue(sg.is_compatible(ortho))
self.assertFalse(sg.is_compatible(rhom))
self.assertFalse(sg.is_compatible(hexagonal))
sg = SpaceGroup("P12/c1")
self.assertTrue(sg.is_compatible(cubic))
self.assertTrue(sg.is_compatible(tet))
self.assertTrue(sg.is_compatible(ortho))
self.assertFalse(sg.is_compatible(rhom))
self.assertFalse(sg.is_compatible(hexagonal))
sg = SpaceGroup("P-1")
self.assertTrue(sg.is_compatible(cubic))
self.assertTrue(sg.is_compatible(tet))
self.assertTrue(sg.is_compatible(ortho))
self.assertTrue(sg.is_compatible(rhom))
self.assertTrue(sg.is_compatible(hexagonal))
sg = SpaceGroup("Pmmn:2")
self.assertTrue(sg.is_compatible(cubic))
self.assertTrue(sg.is_compatible(tet))
self.assertTrue(sg.is_compatible(ortho))
self.assertFalse(sg.is_compatible(rhom))
self.assertFalse(sg.is_compatible(hexagonal))
sg = SpaceGroup.from_int_number(165)
self.assertFalse(sg.is_compatible(cubic))
self.assertFalse(sg.is_compatible(tet))
self.assertFalse(sg.is_compatible(ortho))
self.assertFalse(sg.is_compatible(rhom))
self.assertTrue(sg.is_compatible(hexagonal))
def test_from_spacegroup(self):
s1 = Structure.from_spacegroup("Fm-3m", Lattice.cubic(3), ["Li", "O"],
[[0.25, 0.25, 0.25], [0, 0, 0]])
self.assertEqual(s1.formula, "Li8 O4")
s2 = Structure.from_spacegroup(225, Lattice.cubic(3), ["Li", "O"],
[[0.25, 0.25, 0.25], [0, 0, 0]])
self.assertEqual(s1, s2)
s2 = Structure.from_spacegroup(225, Lattice.cubic(3), ["Li", "O"],
[[0.25, 0.25, 0.25], [0, 0, 0]],
site_properties={"charge": [1, -2]})
self.assertEqual(sum(s2.site_properties["charge"]), 0)
s = Structure.from_spacegroup("Pm-3m", Lattice.cubic(3), ["Cs", "Cl"],
[[0, 0, 0], [0.5, 0.5, 0.5]])
self.assertEqual(s.formula, "Cs1 Cl1")
self.assertRaises(ValueError, Structure.from_spacegroup,
"Pm-3m", Lattice.tetragonal(1, 3), ["Cs", "Cl"],
[[0, 0, 0], [0.5, 0.5, 0.5]])
def test_from_magnetic_spacegroup(self):
# AFM MnF
s1 = Structure.from_magnetic_spacegroup(
"P4_2'/mnm'", Lattice.tetragonal(4.87, 3.30), ["Mn", "F"],
[[0, 0, 0], [0.30, 0.30, 0.00]], {'magmom': [4, 0]})
self.assertEqual(s1.formula, "Mn2 F4")
self.assertEqual(sum(map(float, s1.site_properties['magmom'])), 0)
self.assertEqual(max(map(float, s1.site_properties['magmom'])), 4)
self.assertEqual(min(map(float, s1.site_properties['magmom'])), -4)
# AFM LaMnO3, ordered on (001) planes
s2 = Structure.from_magnetic_spacegroup(
"Pn'ma'", Lattice.orthorhombic(5.75, 7.66,
5.53), ["La", "Mn", "O", "O"],
[[0.05, 0.25, 0.99], [0.00, 0.00, 0.50], [0.48, 0.25, 0.08],
[0.31, 0.04, 0.72]], {'magmom': [0, Magmom([4, 0, 0]), 0, 0]})
self.assertEqual(s2.formula, "La4 Mn4 O12")
self.assertEqual(sum(map(float, s2.site_properties['magmom'])), 0)
self.assertEqual(max(map(float, s2.site_properties['magmom'])), 4)
self.assertEqual(min(map(float, s2.site_properties['magmom'])), -4)
def get_conventional_standard_structure(
self, international_monoclinic=True):
"""
Gives a structure with a conventional cell according to certain
standards. The standards are defined in Setyawan, W., & Curtarolo,
S. (2010). High-throughput electronic band structure calculations:
Challenges and tools. Computational Materials Science,
49(2), 299-312. doi:10.1016/j.commatsci.2010.05.010
They basically enforce as much as possible
norm(a1)<norm(a2)<norm(a3)
Returns:
The structure in a conventional standardized cell
"""
tol = 1e-5
struct = self.get_refined_structure()
latt = struct.lattice
latt_type = self.get_lattice_type()
sorted_lengths = sorted(latt.abc)
sorted_dic = sorted([{'vec': latt.matrix[i],
'length': latt.abc[i],
'orig_index': i} for i in [0, 1, 2]],
key=lambda k: k['length'])
if latt_type in ("orthorhombic", "cubic"):
#you want to keep the c axis where it is
#to keep the C- settings
transf = np.zeros(shape=(3, 3))
if self.get_spacegroup_symbol().startswith("C"):
transf[2] = [0, 0, 1]
a, b = sorted(latt.abc[:2])
sorted_dic = sorted([{'vec': latt.matrix[i],
'length': latt.abc[i],
'orig_index': i} for i in [0, 1]],
key=lambda k: k['length'])
for i in range(2):
transf[i][sorted_dic[i]['orig_index']] = 1
c = latt.abc[2]
else:
for i in range(len(sorted_dic)):
transf[i][sorted_dic[i]['orig_index']] = 1
a, b, c = sorted_lengths
latt = Lattice.orthorhombic(a, b, c)
elif latt_type == "tetragonal":
#find the "a" vectors
#it is basically the vector repeated two times
transf = np.zeros(shape=(3, 3))
a, b, c = sorted_lengths
for d in range(len(sorted_dic)):
transf[d][sorted_dic[d]['orig_index']] = 1
if abs(b - c) < tol:
a, c = c, a
transf = np.dot([[0, 0, 1], [0, 1, 0], [1, 0, 0]], transf)
latt = Lattice.tetragonal(a, c)
elif latt_type in ("hexagonal", "rhombohedral"):
#for the conventional cell representation,
#we allways show the rhombohedral lattices as hexagonal
#check first if we have the refined structure shows a rhombohedral
#cell
#if so, make a supercell
a, b, c = latt.abc
if np.all(np.abs([a - b, c - b, a - c]) < 0.001):
struct.make_supercell(((1, -1, 0), (0, 1, -1), (1, 1, 1)))
a, b, c = sorted(struct.lattice.abc)
if abs(b - c) < 0.001:
a, c = c, a
new_matrix = [[a / 2, -a * math.sqrt(3) / 2, 0],
[a / 2, a * math.sqrt(3) / 2, 0],
[0, 0, c]]
latt = Lattice(new_matrix)
transf = np.eye(3, 3)
elif latt_type == "monoclinic":
#you want to keep the c axis where it is
#to keep the C- settings
if self.get_spacegroup().int_symbol.startswith("C"):
transf = np.zeros(shape=(3, 3))
transf[2] = [0, 0, 1]
sorted_dic = sorted([{'vec': latt.matrix[i],
'length': latt.abc[i],
'orig_index': i} for i in [0, 1]],
key=lambda k: k['length'])
a = sorted_dic[0]['length']
b = sorted_dic[1]['length']
c = latt.abc[2]
new_matrix = None
for t in itertools.permutations(list(range(2)), 2):
m = latt.matrix
landang = Lattice(
[m[t[0]], m[t[1]], m[2]]).lengths_and_angles
if landang[1][0] > 90:
#if the angle is > 90 we invert a and b to get
#an angle < 90
landang = Lattice(
[-m[t[0]], -m[t[1]], m[2]]).lengths_and_angles
transf = np.zeros(shape=(3, 3))
transf[0][t[0]] = -1
transf[1][t[1]] = -1
transf[2][2] = 1
a, b, c = landang[0]
alpha = math.pi * landang[1][0] / 180
new_matrix = [[a, 0, 0],
[0, b, 0],
[0, c * cos(alpha), c * sin(alpha)]]
continue
elif landang[1][0] < 90:
transf = np.zeros(shape=(3, 3))
transf[0][t[0]] = 1
transf[1][t[1]] = 1
transf[2][2] = 1
a, b, c = landang[0]
alpha = math.pi * landang[1][0] / 180
new_matrix = [[a, 0, 0],
[0, b, 0],
[0, c * cos(alpha), c * sin(alpha)]]
if new_matrix is None:
#this if is to treat the case
#where alpha==90 (but we still have a monoclinic sg
new_matrix = [[a, 0, 0],
[0, b, 0],
[0, 0, c]]
transf = np.zeros(shape=(3, 3))
for c in range(len(sorted_dic)):
transf[c][sorted_dic[c]['orig_index']] = 1
#if not C-setting
else:
#try all permutations of the axis
#keep the ones with the non-90 angle=alpha
#and b<c
new_matrix = None
for t in itertools.permutations(list(range(3)), 3):
m = latt.matrix
landang = Lattice(
[m[t[0]], m[t[1]], m[t[2]]]).lengths_and_angles
if landang[1][0] > 90 and landang[0][1] < landang[0][2]:
landang = Lattice(
[-m[t[0]], -m[t[1]], m[t[2]]]).lengths_and_angles
transf = np.zeros(shape=(3, 3))
transf[0][t[0]] = -1
transf[1][t[1]] = -1
transf[2][t[2]] = 1
a, b, c = landang[0]
alpha = math.pi * landang[1][0] / 180
new_matrix = [[a, 0, 0],
[0, b, 0],
[0, c * cos(alpha), c * sin(alpha)]]
continue
elif landang[1][0] < 90 and landang[0][1] < landang[0][2]:
transf = np.zeros(shape=(3, 3))
transf[0][t[0]] = 1
transf[1][t[1]] = 1
transf[2][t[2]] = 1
a, b, c = landang[0]
alpha = math.pi * landang[1][0] / 180
new_matrix = [[a, 0, 0],
[0, b, 0],
[0, c * cos(alpha), c * sin(alpha)]]
if new_matrix is None:
#this if is to treat the case
#where alpha==90 (but we still have a monoclinic sg
new_matrix = [[sorted_lengths[0], 0, 0],
[0, sorted_lengths[1], 0],
[0, 0, sorted_lengths[2]]]
transf = np.zeros(shape=(3, 3))
for c in range(len(sorted_dic)):
transf[c][sorted_dic[c]['orig_index']] = 1
if international_monoclinic:
# The above code makes alpha the non-right angle.
# The following will convert to proper international convention
# that beta is the non-right angle.
op = [[0, 1, 0], [1, 0, 0], [0, 0, -1]]
transf = np.dot(op, transf)
new_matrix = np.dot(op, new_matrix)
beta = Lattice(new_matrix).beta
if beta < 90:
op = [[-1, 0, 0], [0, -1, 0], [0, 0, 1]]
transf = np.dot(op, transf)
new_matrix = np.dot(op, new_matrix)
latt = Lattice(new_matrix)
elif latt_type == "triclinic":
#we use a LLL Minkowski-like reduction for the triclinic cells
struct = struct.get_reduced_structure("LLL")
a, b, c = latt.lengths_and_angles[0]
alpha, beta, gamma = [math.pi * i / 180
for i in latt.lengths_and_angles[1]]
new_matrix = None
test_matrix = [[a, 0, 0],
[b * cos(gamma), b * sin(gamma), 0.0],
[c * cos(beta),
c * (cos(alpha) - cos(beta) * cos(gamma)) /
sin(gamma),
c * math.sqrt(sin(gamma) ** 2 - cos(alpha) ** 2
- cos(beta) ** 2
+ 2 * cos(alpha) * cos(beta)
* cos(gamma)) / sin(gamma)]]
def is_all_acute_or_obtuse(m):
recp_angles = np.array(Lattice(m).reciprocal_lattice.angles)
return np.all(recp_angles <= 90) or np.all(recp_angles > 90)
if is_all_acute_or_obtuse(test_matrix):
transf = np.eye(3)
new_matrix = test_matrix
test_matrix = [[-a, 0, 0],
[b * cos(gamma), b * sin(gamma), 0.0],
[-c * cos(beta),
-c * (cos(alpha) - cos(beta) * cos(gamma)) /
sin(gamma),
-c * math.sqrt(sin(gamma) ** 2 - cos(alpha) ** 2
- cos(beta) ** 2
+ 2 * cos(alpha) * cos(beta)
* cos(gamma)) / sin(gamma)]]
if is_all_acute_or_obtuse(test_matrix):
transf = [[-1, 0, 0],
[0, 1, 0],
[0, 0, -1]]
new_matrix = test_matrix
test_matrix = [[-a, 0, 0],
[-b * cos(gamma), -b * sin(gamma), 0.0],
[c * cos(beta),
c * (cos(alpha) - cos(beta) * cos(gamma)) /
sin(gamma),
c * math.sqrt(sin(gamma) ** 2 - cos(alpha) ** 2
- cos(beta) ** 2
+ 2 * cos(alpha) * cos(beta)
* cos(gamma)) / sin(gamma)]]
if is_all_acute_or_obtuse(test_matrix):
transf = [[-1, 0, 0],
[0, -1, 0],
[0, 0, 1]]
new_matrix = test_matrix
test_matrix = [[a, 0, 0],
[-b * cos(gamma), -b * sin(gamma), 0.0],
[-c * cos(beta),
-c * (cos(alpha) - cos(beta) * cos(gamma)) /
sin(gamma),
-c * math.sqrt(sin(gamma) ** 2 - cos(alpha) ** 2
- cos(beta) ** 2
+ 2 * cos(alpha) * cos(beta)
* cos(gamma)) / sin(gamma)]]
if is_all_acute_or_obtuse(test_matrix):
transf = [[1, 0, 0],
[0, -1, 0],
[0, 0, -1]]
new_matrix = test_matrix
latt = Lattice(new_matrix)
new_coords = np.dot(transf, np.transpose(struct.frac_coords)).T
new_struct = Structure(latt, struct.species_and_occu, new_coords,
site_properties=struct.site_properties,
to_unit_cell=True)
return new_struct.get_sorted_structure()
def setUp(self):
self.lattice = Lattice.cubic(10.0)
self.tetragonal = Lattice.tetragonal(10, 20)
def get_conventional_standard_structure(self,
international_monoclinic=True):
"""
Gives a structure with a conventional cell according to certain
standards. The standards are defined in Setyawan, W., & Curtarolo,
S. (2010). High-throughput electronic band structure calculations:
Challenges and tools. Computational Materials Science,
49(2), 299-312. doi:10.1016/j.commatsci.2010.05.010
They basically enforce as much as possible
norm(a1)<norm(a2)<norm(a3)
Returns:
The structure in a conventional standardized cell
"""
tol = 1e-5
struct = self.get_refined_structure()
latt = struct.lattice
latt_type = self.get_lattice_type()
sorted_lengths = sorted(latt.abc)
sorted_dic = sorted([{
'vec': latt.matrix[i],
'length': latt.abc[i],
'orig_index': i
} for i in [0, 1, 2]],
key=lambda k: k['length'])
if latt_type in ("orthorhombic", "cubic"):
#you want to keep the c axis where it is
#to keep the C- settings
transf = np.zeros(shape=(3, 3))
if self.get_spacegroup_symbol().startswith("C"):
transf[2] = [0, 0, 1]
a, b = sorted(latt.abc[:2])
sorted_dic = sorted([{
'vec': latt.matrix[i],
'length': latt.abc[i],
'orig_index': i
} for i in [0, 1]],
key=lambda k: k['length'])
for i in range(2):
transf[i][sorted_dic[i]['orig_index']] = 1
c = latt.abc[2]
else:
for i in range(len(sorted_dic)):
transf[i][sorted_dic[i]['orig_index']] = 1
a, b, c = sorted_lengths
latt = Lattice.orthorhombic(a, b, c)
elif latt_type == "tetragonal":
#find the "a" vectors
#it is basically the vector repeated two times
transf = np.zeros(shape=(3, 3))
a, b, c = sorted_lengths
for d in range(len(sorted_dic)):
transf[d][sorted_dic[d]['orig_index']] = 1
if abs(b - c) < tol:
a, c = c, a
transf = np.dot([[0, 0, 1], [0, 1, 0], [1, 0, 0]], transf)
latt = Lattice.tetragonal(a, c)
elif latt_type in ("hexagonal", "rhombohedral"):
#for the conventional cell representation,
#we allways show the rhombohedral lattices as hexagonal
#check first if we have the refined structure shows a rhombohedral
#cell
#if so, make a supercell
a, b, c = latt.abc
if np.all(np.abs([a - b, c - b, a - c]) < 0.001):
struct.make_supercell(((1, -1, 0), (0, 1, -1), (1, 1, 1)))
a, b, c = sorted(struct.lattice.abc)
if abs(b - c) < 0.001:
a, c = c, a
new_matrix = [[a / 2, -a * math.sqrt(3) / 2, 0],
[a / 2, a * math.sqrt(3) / 2, 0], [0, 0, c]]
latt = Lattice(new_matrix)
transf = np.eye(3, 3)
elif latt_type == "monoclinic":
#you want to keep the c axis where it is
#to keep the C- settings
if self.get_spacegroup().int_symbol.startswith("C"):
transf = np.zeros(shape=(3, 3))
transf[2] = [0, 0, 1]
sorted_dic = sorted([{
'vec': latt.matrix[i],
'length': latt.abc[i],
'orig_index': i
} for i in [0, 1]],
key=lambda k: k['length'])
a = sorted_dic[0]['length']
b = sorted_dic[1]['length']
c = latt.abc[2]
new_matrix = None
for t in itertools.permutations(list(range(2)), 2):
m = latt.matrix
landang = Lattice([m[t[0]], m[t[1]],
m[2]]).lengths_and_angles
if landang[1][0] > 90:
#if the angle is > 90 we invert a and b to get
#an angle < 90
landang = Lattice([-m[t[0]], -m[t[1]],
m[2]]).lengths_and_angles
transf = np.zeros(shape=(3, 3))
transf[0][t[0]] = -1
transf[1][t[1]] = -1
transf[2][2] = 1
a, b, c = landang[0]
alpha = math.pi * landang[1][0] / 180
new_matrix = [[a, 0, 0], [0, b, 0],
[0, c * cos(alpha), c * sin(alpha)]]
continue
elif landang[1][0] < 90:
transf = np.zeros(shape=(3, 3))
transf[0][t[0]] = 1
transf[1][t[1]] = 1
transf[2][2] = 1
a, b, c = landang[0]
alpha = math.pi * landang[1][0] / 180
new_matrix = [[a, 0, 0], [0, b, 0],
[0, c * cos(alpha), c * sin(alpha)]]
if new_matrix is None:
#this if is to treat the case
#where alpha==90 (but we still have a monoclinic sg
new_matrix = [[a, 0, 0], [0, b, 0], [0, 0, c]]
transf = np.zeros(shape=(3, 3))
for c in range(len(sorted_dic)):
transf[c][sorted_dic[c]['orig_index']] = 1
#if not C-setting
else:
#try all permutations of the axis
#keep the ones with the non-90 angle=alpha
#and b<c
new_matrix = None
for t in itertools.permutations(list(range(3)), 3):
m = latt.matrix
landang = Lattice([m[t[0]], m[t[1]],
m[t[2]]]).lengths_and_angles
if landang[1][0] > 90 and landang[0][1] < landang[0][2]:
landang = Lattice([-m[t[0]], -m[t[1]],
m[t[2]]]).lengths_and_angles
transf = np.zeros(shape=(3, 3))
transf[0][t[0]] = -1
transf[1][t[1]] = -1
transf[2][t[2]] = 1
a, b, c = landang[0]
alpha = math.pi * landang[1][0] / 180
new_matrix = [[a, 0, 0], [0, b, 0],
[0, c * cos(alpha), c * sin(alpha)]]
continue
elif landang[1][0] < 90 and landang[0][1] < landang[0][2]:
transf = np.zeros(shape=(3, 3))
transf[0][t[0]] = 1
transf[1][t[1]] = 1
transf[2][t[2]] = 1
a, b, c = landang[0]
alpha = math.pi * landang[1][0] / 180
new_matrix = [[a, 0, 0], [0, b, 0],
[0, c * cos(alpha), c * sin(alpha)]]
if new_matrix is None:
#this if is to treat the case
#where alpha==90 (but we still have a monoclinic sg
new_matrix = [[sorted_lengths[0], 0, 0],
[0, sorted_lengths[1], 0],
[0, 0, sorted_lengths[2]]]
transf = np.zeros(shape=(3, 3))
for c in range(len(sorted_dic)):
transf[c][sorted_dic[c]['orig_index']] = 1
if international_monoclinic:
# The above code makes alpha the non-right angle.
# The following will convert to proper international convention
# that beta is the non-right angle.
op = [[0, 1, 0], [1, 0, 0], [0, 0, -1]]
transf = np.dot(op, transf)
new_matrix = np.dot(op, new_matrix)
beta = Lattice(new_matrix).beta
if beta < 90:
op = [[-1, 0, 0], [0, -1, 0], [0, 0, 1]]
transf = np.dot(op, transf)
new_matrix = np.dot(op, new_matrix)
latt = Lattice(new_matrix)
elif latt_type == "triclinic":
#we use a LLL Minkowski-like reduction for the triclinic cells
struct = struct.get_reduced_structure("LLL")
a, b, c = latt.lengths_and_angles[0]
alpha, beta, gamma = [
math.pi * i / 180 for i in latt.lengths_and_angles[1]
]
new_matrix = None
test_matrix = [
[a, 0, 0], [b * cos(gamma), b * sin(gamma), 0.0],
[
c * cos(beta),
c * (cos(alpha) - cos(beta) * cos(gamma)) / sin(gamma),
c * math.sqrt(
sin(gamma)**2 - cos(alpha)**2 - cos(beta)**2 +
2 * cos(alpha) * cos(beta) * cos(gamma)) / sin(gamma)
]
]
def is_all_acute_or_obtuse(m):
recp_angles = np.array(Lattice(m).reciprocal_lattice.angles)
return np.all(recp_angles <= 90) or np.all(recp_angles > 90)
if is_all_acute_or_obtuse(test_matrix):
transf = np.eye(3)
new_matrix = test_matrix
test_matrix = [
[-a, 0, 0], [b * cos(gamma), b * sin(gamma), 0.0],
[
-c * cos(beta),
-c * (cos(alpha) - cos(beta) * cos(gamma)) / sin(gamma),
-c * math.sqrt(
sin(gamma)**2 - cos(alpha)**2 - cos(beta)**2 +
2 * cos(alpha) * cos(beta) * cos(gamma)) / sin(gamma)
]
]
if is_all_acute_or_obtuse(test_matrix):
transf = [[-1, 0, 0], [0, 1, 0], [0, 0, -1]]
new_matrix = test_matrix
test_matrix = [
[-a, 0, 0], [-b * cos(gamma), -b * sin(gamma), 0.0],
[
c * cos(beta),
c * (cos(alpha) - cos(beta) * cos(gamma)) / sin(gamma),
c * math.sqrt(
sin(gamma)**2 - cos(alpha)**2 - cos(beta)**2 +
2 * cos(alpha) * cos(beta) * cos(gamma)) / sin(gamma)
]
]
if is_all_acute_or_obtuse(test_matrix):
transf = [[-1, 0, 0], [0, -1, 0], [0, 0, 1]]
new_matrix = test_matrix
test_matrix = [
[a, 0, 0], [-b * cos(gamma), -b * sin(gamma), 0.0],
[
-c * cos(beta),
-c * (cos(alpha) - cos(beta) * cos(gamma)) / sin(gamma),
-c * math.sqrt(
sin(gamma)**2 - cos(alpha)**2 - cos(beta)**2 +
2 * cos(alpha) * cos(beta) * cos(gamma)) / sin(gamma)
]
]
if is_all_acute_or_obtuse(test_matrix):
transf = [[1, 0, 0], [0, -1, 0], [0, 0, -1]]
new_matrix = test_matrix
latt = Lattice(new_matrix)
new_coords = np.dot(transf, np.transpose(struct.frac_coords)).T
new_struct = Structure(latt,
struct.species_and_occu,
new_coords,
site_properties=struct.site_properties,
to_unit_cell=True)
return new_struct.get_sorted_structure()