def test_supercell(simple_cubic, simple_cubic_2x1x1):
matrix = [[2, 0, 0], [0, 1, 0], [0, 0, 1]]
supercell = Supercell(input_structure=simple_cubic, matrix=matrix)
assert supercell.structure == simple_cubic_2x1x1
average = (2 + 1 + 1) / 3
expected = (abs(2 - average) + abs(1 - average) * 2) / 3 / average
assert supercell.isotropy == 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_supercell_average_angle(monoclinic):
matrix = [[1, 0, 0], [0, 1, 0], [0, 0, 1]]
supercell = Supercell(input_structure=monoclinic, matrix=matrix)
assert supercell.average_angle == (90 + 90 + 100) / 3
def test_supercell_species_order(complex_monoclinic):
matrix = [[2, 0, 0], [0, 1, 0], [0, 0, 1]]
supercell = Supercell(input_structure=complex_monoclinic, matrix=matrix)
actual = [e.specie for e in supercell.structure]
expected = [Element.H] * 2 + [Element.He] * 8
assert actual == expected