def test_shape(self):
cell = UnitCell(3, 4, 5)
self.assertEqual(cell.shape, CellShape.Orthorhombic)
cell.shape = CellShape.Triclinic
self.assertEqual(cell.shape, CellShape.Triclinic)
cell = UnitCell(3, 4, 5, 100, 120, 130)
self.assertEqual(cell.shape, CellShape.Triclinic)
def test_angles(self):
cell = UnitCell(3, 4, 5)
self.assertEqual(cell.angles, (90.0, 90.0, 90.0))
self.assertEqual(cell.shape, CellShape.Orthorhombic)
with remove_warnings:
with self.assertRaises(ChemfilesError):
cell.angles = [80, 89, 110]
cell.shape = CellShape.Triclinic
cell.angles = [80, 89, 110]
self.assertEqual(cell.angles, (80.0, 89.0, 110.0))