[Akadib]

@sbillinge Read to review. Most of the changes made from the last PR that Rundong committed. Changed the news item to fix, deleted the auto-generated file, and link the CLI script in the project scripts within pyproject.toml file to the right name.

This PR has covered all the previous comments.

[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 99.17%. Comparing base (b1438f2) to head (eaa8337).
⚠️ Report is 1 commits behind head on main.

Additional details and impacted files

@@           Coverage Diff           @@
##             main     #228   +/-   ##
=======================================
  Coverage   99.17%   99.17%           
=======================================
  Files           5        5           
  Lines         364      364           
=======================================
  Hits          361      361           
  Misses          3        3           

Files with missing lines	Coverage Δ
tests/test_version.py	100.00% <100.00%> (ø)

🚀 New features to boost your workflow:

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[sbillinge]

@Akadib @stevenhua0320 please can you report the results of your acceptance testing? I can only merge this when I know that the program still works as expected.

Also, please discuss if you will do the documentation and requirements work on this PR or on a separate one, in which case, please create an issue that we can close.

[stevenhua0320]

@Akadib You could do this from both pytest and following the documentation of labpdfproc to run the program to test it. For pytest, please paste the result here.

[sbillinge]

Pytest is ok, it is handled in CI so it is not needed to be posted here. But paste here some kind of summary of the results of the integration testing (running the examples)

[stevenhua0320]

OK, at least when I compute these PR change on my machine it should be fine:

============================= test session starts ==============================
platform darwin -- Python 3.14.2, pytest-9.1.1, pluggy-1.6.0
rootdir: /Users/huarundong/Documents/diffpy/updated-scikit-package-7d56dfe
configfile: pyproject.toml
plugins: mock-3.16.0
collected 98 items

tests/test_fixtures.py .                                                 [  1%]
tests/test_functions.py ...............                                  [ 16%]
tests/test_tools.py .................................................... [ 69%]
.............................                                            [ 98%]
tests/test_version.py .                                                  [100%]

=============================== warnings summary ===============================
tests/test_functions.py::test_compute_cve[input_diffraction_data2-input_cve_params2]
  /Users/huarundong/Documents/diffpy/work/updated-scikit-package-7d56dfe/src/diffpy/labpdfproc/functions.py:209: UserWarning: Input mu*D = 20 is out of the acceptable range (0.5 to 7.0) for polynomial interpolation. Proceeding with brute-force computation.
    warnings.warn(

-- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html
================== 98 passed, 1 warning in 214.62s (0:03:34) ===================

But for learning purpose, @Akadib you should try to replicate it.

[sbillinge]

Thanks @stevenhua0320. be clear, i am less interested in unit tests as these are passing in CI. I am asking Adib to run the program and do the examples (assuming there are examples) to learn what the program does and make sure it runs in the same way after the migration.

[stevenhua0320]

Thanks @stevenhua0320. be clear, i am less interested in unit tests as these are passing in CI. I am asking Adib to run the program and do the examples (assuming there are examples) to learn what the program does and make sure it runs in the same way after the migration.

Yeah, I had a meeting before with Adib and I think he would do it (both pytest and documentation case reproduction).

[Akadib]

========================================================== test session starts ===========================================================
platform darwin -- Python 3.14.7, pytest-9.1.1, pluggy-1.6.0
rootdir: /Users/adib_kabir/dbs/diffpy.labpdfproc/diffpy.labpdfproc/diffpy.labpdfproc
configfile: pyproject.toml
plugins: mock-3.17.0
collected 98 items                                                                                                                       

tests/test_fixtures.py .                                                                                                           [  1%]
tests/test_functions.py ...............                                                                                            [ 16%]
tests/test_tools.py .................................................................................                              [ 98%]
tests/test_version.py .                                                                                                            [100%]

============================================================ warnings summary ============================================================
tests/test_functions.py::test_compute_cve[input_diffraction_data2-input_cve_params2]
  /Users/adib_kabir/dbs/diffpy.labpdfproc/diffpy.labpdfproc/diffpy.labpdfproc/src/diffpy/labpdfproc/functions.py:209: UserWarning: Input mu*D = 20 is out of the acceptable range (0.5 to 7.0) for polynomial interpolation. Proceeding with brute-force computation. 
    warnings.warn(

-- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html
===================================================== 98 passed, 1 warning in 51.83s =====================================================

[sbillinge]

thanks @Akadib. As discussed above, please can you post some screen-grabs of you running examples (if such things exist in the docs) before and after the changes too. This is more than I normally require, but as you are learning I want to get a feeling also about your development and understanding of the functionality.

[Akadib]

@sbillinge Thanks for the feedback. I will soon update you with these examples before and after the modification!

[Akadib]

@sbillinge These are my plots for examples before and after the updates. Let me know if you have any questions.
Before the Update:

After the update:

[sbillinge]

LGTM. Nice job @Akadib. Check with @stevenhua0320 but I think we can push this to a release and you can take on the next job from Rundong.

[stevenhua0320]

@Akadib Basically what you should do next is to check the first section of items here: #225 and iterate back with @sbillinge and @stevenhua0320.

[sbillinge]

@Akadib to see which issues are tagged to go into this release, click on issues, then milestones, then select 0.4.0 release milestone. YOu will see a list of issues. Some of these we probably want to fix, others that will hold things up too much, we can put them to a later release or drop them altogether, but that is a decision that we do by talking to each other. Basically, you look into the issue adn try and uderstand it and how much work it would take to fix it. Then report back by putting comments/discussion in the comments section of that Issue and tagging rundong and I. Because you are less experienced, we may want to move most of the things to 0.5.0, do the release, and when the time is right you can loop back and work on them later. But do go through the list and try and understand what the issue is and have some thoughts about how it might be fixed. and put discussion back in the Issue, even if we move it to 0.5.0

[Akadib]

@sbillinge @stevenhua0320 Thanks for the feedback. I went through the checklist. I suppose I need to start the workflow of Pypi and conda release to get more familiar on resolving each of the issues listed there.