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, 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 = KPathSetyawanCurtarolo(
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 = KPathSetyawanCurtarolo(struct)
self.assertEqual(hkp.name, "MCLC5")
def test_kpath_acentered(self):
species = ["K", "La", "Ti"]
coords = [[0.345, 5, 0.77298], [0.1345, 5.1, 0.77298], [0.7, 0.8, 0.9]]
lattice = Lattice.orthorhombic(2, 9, 1)
struct = Structure.from_spacegroup(38, lattice, species, coords)
kpath = KPathSetyawanCurtarolo(struct)
kpoints = kpath._kpath["kpoints"]
labels = list(kpoints.keys())
self.assertEqual(
sorted(labels),
sorted(
["\\Gamma", "A", "A_1", "R", "S", "T", "X", "X_1", "Y", "Z"]),
)
self.assertEqual(kpoints["\\Gamma"][0], 0.00000000)
self.assertAlmostEqual(kpoints["\\Gamma"][1], 0.00000000)
self.assertAlmostEqual(kpoints["\\Gamma"][2], 0.00000000)
self.assertAlmostEqual(kpoints["A"][0], 0.25308642)
self.assertAlmostEqual(kpoints["A"][1], 0.25308642)
self.assertAlmostEqual(kpoints["A"][2], 0.50000000)
self.assertAlmostEqual(kpoints["A_1"][0], -0.25308642)
self.assertAlmostEqual(kpoints["A_1"][1], 0.74691358)
self.assertAlmostEqual(kpoints["A_1"][2], 0.50000000)
self.assertAlmostEqual(kpoints["R"][0], 0.00000000)
self.assertAlmostEqual(kpoints["R"][1], 0.50000000)
self.assertAlmostEqual(kpoints["R"][2], 0.50000000)
self.assertAlmostEqual(kpoints["S"][0], 0.00000000)
self.assertAlmostEqual(kpoints["S"][1], 0.50000000)
self.assertAlmostEqual(kpoints["S"][2], 0.00000000)
self.assertAlmostEqual(kpoints["T"][0], -0.50000000)
self.assertAlmostEqual(kpoints["T"][1], 0.50000000)
self.assertAlmostEqual(kpoints["T"][2], 0.50000000)
self.assertAlmostEqual(kpoints["X"][0], 0.25308642)
self.assertAlmostEqual(kpoints["X"][1], 0.25308642)
self.assertAlmostEqual(kpoints["X"][2], 0.00000000)
self.assertAlmostEqual(kpoints["X_1"][0], -0.25308642)
self.assertAlmostEqual(kpoints["X_1"][1], 0.74691358)
self.assertAlmostEqual(kpoints["X_1"][2], 0.00000000)
self.assertAlmostEqual(kpoints["Y"][0], -0.50000000)
self.assertAlmostEqual(kpoints["Y"][1], 0.50000000)
self.assertAlmostEqual(kpoints["Y"][2], 0.00000000)
self.assertAlmostEqual(kpoints["Z"][0], 0.00000000)
self.assertAlmostEqual(kpoints["Z"][1], 0.00000000)
self.assertAlmostEqual(kpoints["Z"][2], 0.50000000)
def _get_sc_kpath(self, symprec, angle_tolerance, atol):
"""
Returns:
Setyawan and Curtarolo k-path with labels.
"""
kpath = KPathSetyawanCurtarolo(self._structure, symprec, angle_tolerance, atol)
self.prim = kpath.prim
self.conventional = kpath.conventional
self.prim_rec = kpath.prim_rec
self._rec_lattice = self.prim_rec
return kpath
