def test_matrix_from_x_y():
actual = TetragonalSupercells.matrix_from_x_y(2, 0)
expected = np.array([[2, 0], [0, 2]])
np.testing.assert_array_equal(actual, expected)
actual = TetragonalSupercells.matrix_from_x_y(2, 1)
expected = np.array([[2, 2], [-2, 2]])
np.testing.assert_array_equal(actual, expected)
actual = TetragonalSupercells.matrix_from_x_y(1, 2)
expected = np.array([[0, 2], [-2, 0]]) # rotate the axis
np.testing.assert_array_equal(actual, expected)
def test_tetragonal_supercells(elongated_tetragonal):
supercells = TetragonalSupercells(input_structure=elongated_tetragonal,
min_num_atoms=2,
max_num_atoms=300)
actual = supercells.most_isotropic_supercell.lattice.lengths
expected = (4.242640687119285, 4.242640687119285, 4.242640687119286)
np.testing.assert_array_almost_equal(actual, expected)
actual = supercells.most_isotropic_supercell.matrix
expected = np.array([[3, 3, 0], [-3, 3, 0], [0, 0, 1]])
np.testing.assert_array_equal(actual, expected)
def _generate_supercell(self, crystal_system):
if self._matrix:
self.supercell = Supercell(self.conv_structure, self._matrix)
else:
if crystal_system == "t":
supercells = TetragonalSupercells(self.conv_structure,
**self._supercell_kwargs)
else:
supercells = Supercells(self.conv_structure,
**self._supercell_kwargs)
self.supercell = supercells.most_isotropic_supercell
def test_next_x_y_combination():
assert TetragonalSupercells.next_x_y_combination(24) == (5, 0)
assert TetragonalSupercells.next_x_y_combination(25) in [(2, 3), (1, 5)]