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Change error to warning on Universe creation #4754

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lilyminium
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@lilyminium lilyminium commented Oct 20, 2024

Fixes #4750

Changes made in this Pull Request:

  • This changes the error to a warning on Universe creation for types and masses guessing, which is set by default.
  • Also fixes something I noticed about kwargs not getting passed into bond guessing.
  • And Universe kwargs were getting passed into guessing when they're documented as being for topologies.

PR Checklist

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

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@pep8speaks
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pep8speaks commented Oct 20, 2024

Hello @lilyminium! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

There are currently no PEP 8 issues detected in this Pull Request. Cheers! 🍻

Comment last updated at 2024-10-25 04:49:48 UTC

@IAlibay
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IAlibay commented Oct 20, 2024

@lilyminium can you point out to which specific sub-issue you're fixing under #4748?

@lilyminium
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I've edited my comment, thanks

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IAlibay commented Oct 20, 2024

Can you please add in the test from #4750 if it's fixing it too?

@lilyminium
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There's already a test for numpy arrays but sure

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codecov bot commented Oct 20, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 93.63%. Comparing base (101008b) to head (43a7aee).
Report is 2 commits behind head on develop.

Additional details and impacted files
@@             Coverage Diff             @@
##           develop    #4754      +/-   ##
===========================================
- Coverage    93.65%   93.63%   -0.03%     
===========================================
  Files          175      187      +12     
  Lines        21564    22640    +1076     
  Branches      3023     3024       +1     
===========================================
+ Hits         20195    21198    +1003     
- Misses         925      998      +73     
  Partials       444      444              

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@IAlibay IAlibay added this to the Release 2.8.0 milestone Oct 24, 2024
@orbeckst
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@lilyminium I am assigning the PR to you. You'll know best when to merge.

@lilyminium
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Thanks for the review @orbeckst! I've made some markup changes.

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@orbeckst orbeckst left a comment

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Lgtm — but other reviews welcome!

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@yuxuanzhuang yuxuanzhuang left a comment

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lgtm!

@IAlibay IAlibay merged commit 39eb071 into MDAnalysis:develop Oct 25, 2024
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Successfully merging this pull request may close these issues.

Can no longer create dummy universe with new guesser
5 participants