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Fix doctest for MDAnalysis.analysis.rms (#3925) #4009

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merged 5 commits into from
Jan 31, 2023

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chrispfae
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@chrispfae chrispfae commented Jan 23, 2023

Towards #3925 for MDAnalysis.analysis.rms

Changes made in this Pull Request:

  • Update the docstrings in MDAnalysis.analysis.rms so that the doctests pass for this particular file

I have for now corrected just one file. Is this how you expect to tackle the issue? If yes, I will continue to fix more failing examples.

PR Checklist

  • Tests?
  • Docs?
  • CHANGELOG updated?
  • Issue raised/referenced?

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Hello there first time contributor! Welcome to the MDAnalysis community! We ask that all contributors abide by our Code of Conduct and that first time contributors introduce themselves on the developer mailing list so we can get to know you. You can learn more about participating here. Please also add yourself to package/AUTHORS as part of this PR.

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codecov bot commented Jan 23, 2023

Codecov Report

Base: 93.52% // Head: 93.30% // Decreases project coverage by -0.22% ⚠️

Coverage data is based on head (ee502ef) compared to base (c7c5f0a).
Patch has no changes to coverable lines.

Additional details and impacted files
@@             Coverage Diff             @@
##           develop    #4009      +/-   ##
===========================================
- Coverage    93.52%   93.30%   -0.22%     
===========================================
  Files          190      190              
  Lines        25028    25028              
  Branches      3542     3542              
===========================================
- Hits         23407    23353      -54     
- Misses        1100     1150      +50     
- Partials       521      525       +4     
Impacted Files Coverage Δ
package/MDAnalysis/analysis/rms.py 93.02% <ø> (ø)
package/MDAnalysis/converters/OpenMM.py 88.88% <0.00%> (-8.34%) ⬇️
package/MDAnalysis/converters/OpenMMParser.py 86.02% <0.00%> (-6.46%) ⬇️
package/MDAnalysis/coordinates/chemfiles.py 88.46% <0.00%> (-5.50%) ⬇️
package/MDAnalysis/auxiliary/EDR.py 94.50% <0.00%> (-4.40%) ⬇️
package/MDAnalysis/coordinates/TNG.py 91.22% <0.00%> (-3.51%) ⬇️
package/MDAnalysis/converters/RDKit.py 96.85% <0.00%> (-1.89%) ⬇️
package/MDAnalysis/coordinates/H5MD.py 91.40% <0.00%> (-1.68%) ⬇️
package/MDAnalysis/converters/ParmEdParser.py 96.12% <0.00%> (-1.56%) ⬇️
package/MDAnalysis/converters/RDKitParser.py 95.45% <0.00%> (-1.52%) ⬇️
... and 2 more

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Looks good to me. Congrats on your first contribution! Please introduce yourself on the developer mailing list so we can keep track of all our contributors. I'll merge when you have done this. :)

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Could you add yourself to authors and the changelog authors entry for 2.5.0 please? (no need to add a changelog entry)

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Thanks for that @chrispfae @IAlibay all good to merge?

@hmacdope hmacdope requested a review from IAlibay January 29, 2023 05:34
>>> B = bb.positions.copy() # coordinates of last frame
>>> rmsd(A, B, center=True)
3.9482355416565049
6.838544558398293

.. versionchanged: 0.8.1
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Suggested change
.. versionchanged: 0.8.1
.. versionchanged: 0.8.1

This is a slightly separate issue, but it looks like the versionchanged entries are being ignored because doctest need a blank line and so do versionchanged entries. I'll self merge this fix and see if it fixes the problem.

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That didn't fix it, I'm going to go ahead and shift the versionchanged problem to a separate issue, it's an issue that predates this fix anyways.

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lgtm although test failures are related to #4015 - we can merge once that's fixed.

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IAlibay commented Jan 31, 2023

Sorry about the wait on this @chrispfae - the other issue is fixed so it's good to merge. Congrats on your first completed PR with MDAnalysis!

@IAlibay IAlibay merged commit d49b9cb into MDAnalysis:develop Jan 31, 2023
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@IAlibay Don't worry. Glad that you were able to fix the other issue as well.

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