def test_distances(ortho_conventional):
distances = Distances(ortho_conventional, center_coord=[0.25, 0.25, 0.25])
np.testing.assert_almost_equal(distances.distances(), [5.2440442 / 2] * 8)
distances = Distances(ortho_conventional, center_coord=[0.5, 0.5, 0.5])
expected = [5.2440442, 3.5, 3.0, 2.5, 3.9051248, 4.3011626, 4.6097722]
np.testing.assert_almost_equal(distances.distances(), expected)
def test_distances_w_specie(ortho_conventional):
distances = Distances(ortho_conventional, center_coord=[0.25, 0.26, 0.0])
expected = [float("inf")] * 4 + [
4.030645109656765, 1.9068560512005097, 1.9990247622278219,
3.985737071107425
]
np.testing.assert_almost_equal(
distances.distances(remove_self=False, specie="He"), expected)
