def test_volume(base_box):
assert isclose(base_box.volume, np.product(base_box.L))
for L in np.linspace(1, 10, 10):
box = Box.cube(L)
assert isclose(box.volume, L**3)
box = Box(L, L + 1, L + 2)
assert isclose(box.volume, L * (L + 1) * (L + 2))
def test_lattice_vectors(base_box):
expected_vectors = np.array([[1, 0, 0], [2, 2, 0], [6, 9, 3]],
dtype=np.float64)
assert np.allclose(base_box.lattice_vectors, expected_vectors)
box = Box.cube(4)
lattice_vectors = np.array([[4, 0, 0], [0, 4, 0], [0, 0, 4]])
assert np.allclose(box.lattice_vectors, lattice_vectors)
def test_cube():
for L in np.linspace(1, 100, 10):
box = Box.cube(L)
assert all(box.L == L)
assert box.Lx == box.Ly == box.Lz == L