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Fix charge reading from PDBQTParser #4283
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Linter Bot Results:Hi @pgbarletta! Thanks for making this PR. We linted your code and found the following: Some issues were found with the formatting of your code.
Please have a look at the Please note: The |
Codecov ReportAll modified lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## develop #4283 +/- ##
===========================================
- Coverage 93.40% 93.37% -0.04%
===========================================
Files 170 184 +14
Lines 22256 23403 +1147
Branches 4071 4075 +4
===========================================
+ Hits 20788 21852 +1064
- Misses 951 1035 +84
+ Partials 517 516 -1
☔ View full report in Codecov by Sentry. |
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thanks @pgbarletta this looks like a good catch. If you have time adding a test (or updating whatever pdbqt file we currently have) to include a remark in cols 67-70 would make sure this behaviour is tested
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Please add a test that fails without the fix and passes with it.
Please also include a link to the format document in the docs. The more we can say very clearly which format we are implementing the better.
Finally, add a versionchanged
(take into account the "footnote" field in coulmns ....) because it's possible that the standard changed without us knowing and then we want to have a record of when we changed.
Hello @pgbarletta! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:
Comment last updated at 2023-10-15 16:43:30 UTC |
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Thanks for your changes. All looking good (will just make a minor reformatting change).
I am very sorry, the review slipped through. As always, please feel free to ping me if there's no action in a few days.
Fixes #4282
Changes made in this Pull Request:
PR Checklist
Developers certificate of origin
📚 Documentation preview 📚: https://mdanalysis--4283.org.readthedocs.build/en/4283/