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1) Capture no wavelength UserWarning for test_q_to_thh method 2) discuss passing variables to @pytest.mark.parametrize #225

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Merged
sbillinge merged 9 commits into from
Dec 14, 2024
Merged

1) Capture no wavelength UserWarning for test_q_to_thh method 2) discuss passing variables to @pytest.mark.parametrize #225

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781e358
Capture no wavelenght warning for test_q_to_tth
bobleesj Dec 13, 2024
7ac21a3
[pre-commit.ci] auto fixes from pre-commit hooks
pre-commit-ci[bot] Dec 13, 2024
792ce17
Apply precommit
bobleesj Dec 13, 2024
4d0f762
Merge branch 'warnings' of https://github.com/bobleesj/diffpy.utils i…
bobleesj Dec 13, 2024
8c891db
use variables within parametrize for test_diffraction_objects
bobleesj Dec 14, 2024
cce5716
Remove INFO and improve how to set wavelenght warning msg
bobleesj Dec 14, 2024
6bb822f
Use variable names within parametrize for transforms
bobleesj Dec 14, 2024
d176b6b
Remove another duplicate line for actual_tth = q_to_tth(q, wavelength)
bobleesj Dec 14, 2024
69aa7c7
Improve wavelength warning msg
bobleesj Dec 14, 2024
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25 changes: 16 additions & 9 deletions tests/test_transforms.py
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Original file line number Diff line number Diff line change
Expand Up @@ -5,24 +5,31 @@

params_q_to_tth = [
# UC1: Empty q values, no wavelength, return empty arrays
([None, np.empty((0))], np.empty((0))),
# UC2: Empty q values, wavelength specified, return empty arrays
([4 * np.pi, np.empty((0))], np.empty(0)),
(None, np.empty((0)), np.empty((0))),
# # UC2: Empty q values, wavelength specified, return empty arrays
(4 * np.pi, np.empty((0)), np.empty(0)),
# UC3: User specified valid q values, no wavelength, return empty arrays
(
[None, np.array([0, 0.2, 0.4, 0.6, 0.8, 1])],
None,
np.array([0, 0.2, 0.4, 0.6, 0.8, 1]),
np.array([0, 1, 2, 3, 4, 5]),
),
# UC4: User specified valid q values (with wavelength)
# expected tth values are 2*arcsin(q) in degrees
([4 * np.pi, np.array([0, 1 / np.sqrt(2), 1.0])], np.array([0, 90.0, 180.0])),
(4 * np.pi, np.array([0, 1 / np.sqrt(2), 1.0]), np.array([0, 90.0, 180.0])),
]


@pytest.mark.parametrize("inputs, expected", params_q_to_tth)
def test_q_to_tth(inputs, expected):
actual = q_to_tth(inputs[1], inputs[0])
assert np.allclose(expected, actual)
@pytest.mark.parametrize("wavelength, q, expected_tth", params_q_to_tth)
def test_q_to_tth(wavelength, q, expected_tth):

if wavelength is None:
with pytest.warns(UserWarning, match="INFO: no wavelength has been specified"):
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@bobleesj bobleesj Dec 13, 2024 •
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Second, here, it feels counter productive to write all the warning msgs:

UserWarning: INFO: no wavelength has been specified. You can continue to use the DiffractionObject but some of its powerful features will not be available. To specify a wavelength, set diffraction_object.wavelength = [number], where diffraction_object is the variable name of you Diffraction Object, and number is the wavelength in angstroms.

assuming we have a specific test func for this warning msg.

Please suggest if this is okay @sbillinge

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@sbillinge sbillinge Dec 13, 2024

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I like the user warning written out because the test defines the behavior. So the workflow is to write the test and review it until we like it. Then write the code. Here, it slipped by but we don't want "INFO" here. It is either a WARNING or an INFO, it can't be both. Also, I think when we are describing code it is better to write the code than describe it in words, so say ".... To speciffy a wavelength, if my_object = DiffractionObject(xarray, yarray, "tth") then you can type my_object.wavelength = 1.54` if the wavelength is 1.54 angstroms." Something like that.

If test the same message in more than one test we can assign it to a variable. But it is better if it is closer to the test and we are not importing it orsomething.

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@bobleesj bobleesj Dec 14, 2024

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Yes, done.

actual_tth = q_to_tth(q, wavelength)
else:
actual_tth = q_to_tth(q, wavelength)

assert np.allclose(expected_tth, actual_tth)


params_q_to_tth_bad = [
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