def test_supercells(simple_cubic):
supercells = Supercells(input_structure=simple_cubic,
min_num_atoms=64,
max_num_atoms=100)
expected = simple_cubic * [[4, 0, 0], [0, 4, 0], [0, 0, 4]]
assert isinstance(supercells.most_isotropic_supercell, Supercell)
assert supercells.most_isotropic_supercell.structure == 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_supercells_raise_no_supercell_error(simple_cubic):
supercells = Supercells(input_structure=simple_cubic,
min_num_atoms=10,
max_num_atoms=10)
with pytest.raises(SupercellError):
print(supercells.most_isotropic_supercell)