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)