class TestCell(unittest.TestCase):
def setUp(self):
symbols = ['Si', 'O', 'O', 'Si', 'O', 'O']
lattice = [[4.65, 0, 0],
[0, 4.75, 0],
[0, 0, 3.25]]
points=np.transpose([[0.0, 0.0, 0.0],
[0.3, 0.3, 0.0],
[0.7, 0.7, 0.0],
[0.5, 0.5, 0.5],
[0.2, 0.8, 0.5],
[0.8, 0.2, 0.5]])
self._cell = Cell(lattice=lattice,
points=points,
symbols=symbols)
def tearDown(self):
pass
def _test_str(self):
print(self._cell)
def _test_sort_cell_by_symbols(self):
print(sort_cell_by_symbols(self._cell))
def test_lattice(self):
lattice = self._cell.lattice
self._cell.lattice = lattice
np.testing.assert_allclose(lattice, self._cell.lattice)
self._cell.set_lattice(lattice)
self._cell.get_lattice()
np.testing.assert_allclose(lattice, self._cell.get_lattice())
def test_points(self):
points = self._cell.points
self._cell.points = points
np.testing.assert_allclose(points, self._cell.points)
self._cell.set_points(points)
self._cell.get_points()
np.testing.assert_allclose(points, self._cell.get_points())
def test_numbers(self):
numbers = self._cell.numbers
self._cell.numbers = numbers
np.testing.assert_array_equal(numbers, self._cell.numbers)
self._cell.set_numbers(numbers)
self._cell.get_numbers()
np.testing.assert_array_equal(numbers, self._cell.get_numbers())
def test_symbols(self):
symbols = self._cell.symbols
self._cell.symbols = symbols
for s, ss in zip(symbols, self._cell.symbols):
self.assertEqual(s, ss)
self._cell.set_symbols(symbols)
self._cell.get_symbols()
for s, ss in zip(symbols, self._cell.get_symbols()):
self.assertEqual(s, ss)
def test_masses(self):
masses = self._cell.masses
self._cell.masses = masses
np.testing.assert_allclose(masses, self._cell.masses)
self._cell.set_masses(masses)
self._cell.get_masses()
np.testing.assert_allclose(masses, self._cell.get_masses())
def test_magnetic_moments(self):
magnetic_moments = self._cell.magnetic_moments
self._cell.magnetic_moments = magnetic_moments
if magnetic_moments is None:
self.assertEqual(magnetic_moments, self._cell.magnetic_moments)
else:
np.testing.assert_allclose(magnetic_moments, self._cell.magnetic_moments)
self._cell.get_magnetic_moments()
self._cell.set_magnetic_moments(magnetic_moments)
def test_volume(self):
volume = self._cell.volume
self._cell.get_volume()
self.assertTrue(abs(volume - self._cell.get_volume()) < 1e-8)