Standardize atomicdistances to use results#5347
Standardize atomicdistances to use results#5347charity-g wants to merge 18 commits intoMDAnalysis:developfrom
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BradyAJohnston
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Some suggestions that should fix the issues with running tests.
The black formatter is also failing. You can run it like this:
uvx black~=24.0 package|
@charity-g based on discussion in #4822 (comment) we will continue with this PR. Have a look at @BradyAJohnston 's comments and feel free to take it out of draft mode. |
orbeckst
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The first thing is to make the code (and tests) run, following Brady's comments. Then please address my inline comments. Focus this PR just on the API change. CHANGELOG and docs must be very clear.
Co-authored-by: Oliver Beckstein <orbeckst@gmail.com>
…github.com/charity-g/mdanalysis into standardize-atomicdistances-to-use-results
…github.com/charity-g/mdanalysis into standardize-atomicdistances-to-use-results
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## develop #5347 +/- ##
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- Coverage 93.84% 93.84% -0.01%
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Files 182 182
Lines 22491 22493 +2
Branches 3198 3198
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+ Hits 21107 21108 +1
- Misses 922 923 +1
Partials 462 462 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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Fixes #4819
Changes made in this Pull Request:
MDAnalysis.analysis.atomicdistances.AtomicDistancesresults are now consistent with expectedanalysisdocumentation data type = Results (Issueanalysis.atomicdistances.AtomicDistancesdoes not use Results #4819)LLM / AI generated code disclosure
LLMs or other AI-powered tools (beyond simple IDE use cases) were used in this contribution: no
PR Checklist
package/CHANGELOGfile updated?package/AUTHORS? (If it is not, add it!)Developers Certificate of Origin
I certify that I can submit this code contribution as described in the Developer Certificate of Origin, under the MDAnalysis LICENSE.
📚 Documentation preview 📚: https://mdanalysis--5347.org.readthedocs.build/en/5347/