[BUG] Test doesn't assert or fails when fixed (Diff Operator Integrals and Moment integral)

[Ali-Tehrani]

Describe the bug

While I was fixing up the linter complaints. It mentioned that two tests didn't have assertion statements in them. If I did add them I get an error where the two arrays are not close at all. I haven't looked into but thought I put an issue for it.

As you can see below, the two tests don't have the obvious assert np.allclose(a, b) statement to them. If I add this fix, the shape is correct but the error is very large.

The first failed test is test_compute_differential_operator_integrals_multiarray in test_diff_operator_int.py

gbasis/tests/test_diff_operator_int.py

Lines 315 to 328 in c826871

	for k, angmom_b in enumerate(angmoms_b):
	_compute_differential_operator_integrals(
	np.array([order_diff]),
	coord_a,
	np.array([angmom_a]),
	exps_a,
	coeffs_a,
	norm_a,
	coord_b,
	np.array([angmom_b]),
	exps_b,
	coeffs_b,
	norm_b,
	) == test[i, 0, j, 0, k]

The second test is test_compute_multipole_moment_integrals_multiarray in test_moment_int.py:

gbasis/tests/test_moment_int.py

Lines 800 to 814 in c826871

	for k, angmom_b in enumerate(angmoms_b):
	_compute_multipole_moment_integrals(
	coord_moment,
	np.array([order_moment]),
	coord_a,
	np.array([angmom_a]),
	exps_a,
	coeffs_a,
	norm_a,
	coord_b,
	np.array([angmom_b]),
	exps_b,
	coeffs_b,
	norm_b,
	) == test[i, 0, j, 0, k]

To Reproduce

pytest -v .

Additional context

[leila-pujal]

Hi, I was looking at the tests you linked. I have a question, at the end of the for loops you highlighted the == is used. I think it gives back a boolean based on the elements that they are comparing. I know it doesn't use assert but wouldn't it count as an assertation too? Also, what are the two arrays you are comparing that give different results?

[Ali-Tehrani]

Thanks, while trying to answer your question, I've ended up figuring it out and fixing it. It should be in pull-request #151

[leila-pujal]

Perfect! thanks. I'll close the issue then.