def test__H__set_w_numpyarray():
cell = SimulationCell()
cell.H = np.array([[1, 2, 3], [4, 5, 6], [7, 8, 9]])
np.testing.assert_array_equal(cell.h1, np.array([1, 4, 7]))
np.testing.assert_array_equal(cell.h2, np.array([2, 5, 8]))
np.testing.assert_array_equal(cell.h3, np.array([3, 6, 9]))
def test__h3__set_w_list():
cell = SimulationCell()
cell.H = [[1, 2, 3], [4, 5, 6], [7, 8, 9]]
cell.h3 = [7, 8, 9]
np.testing.assert_array_equal(cell.h1, np.array([1, 4, 7]))
np.testing.assert_array_equal(cell.h2, np.array([2, 5, 8]))
np.testing.assert_array_equal(cell.h3, np.array([7, 8, 9]))
def test__init__noargs():
cell = SimulationCell()
assert isinstance(cell.lattice, Lattice)
# testing properties
assert isinstance(cell.H, np.ndarray)
np.testing.assert_array_equal(cell.H, cell.lattice.H)
assert isinstance(cell.a0, float)
assert cell.a0 == cell.lattice.a0
assert cell.atomic_basis == []
assert cell.vacancies == []
assert cell.interstitials == []
cell.H = [[1, 2, 3], [4, 5, 6], [7, 8, 9]]
cell.h2 = np.array([4, 5, 6])
np.testing.assert_array_equal(cell.h1, np.array([1, 4, 7]))
np.testing.assert_array_equal(cell.h2, np.array([4, 5, 6]))
np.testing.assert_array_equal(cell.h3, np.array([3, 6, 9]))
def test__h3__set_w_list():
cell = SimulationCell()
cell.H = [[1, 2, 3], [4, 5, 6], [7, 8, 9]]
cell.h3 = [7, 8, 9]
np.testing.assert_array_equal(cell.h1, np.array([1, 4, 7]))
np.testing.assert_array_equal(cell.h2, np.array([2, 5, 8]))
np.testing.assert_array_equal(cell.h3, np.array([7, 8, 9]))
def test__h3__set_w_numpyarray():
cell = SimulationCell()
cell.H = [[1, 2, 3], [4, 5, 6], [7, 8, 9]]
cell.h3 = np.array([7, 8, 9])
np.testing.assert_array_equal(cell.h1, np.array([1, 4, 7]))
np.testing.assert_array_equal(cell.h2, np.array([2, 5, 8]))
np.testing.assert_array_equal(cell.h3, np.array([7, 8, 9]))
if __name__ == "__main__":
cell = SimulationCell()