Standardize atomicdistances to use results#5347
Standardize atomicdistances to use results#5347charity-g wants to merge 23 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 <[email protected]>
…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%
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Files 182 182
Lines 22497 22499 +2
Branches 3200 3200
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+ Hits 21113 21115 +2
Misses 922 922
Partials 462 462 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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orbeckst
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There are two doc/changelog fixes that I'll add. Otherwise looks good to me! Thank you!
talagayev
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LGTM, good job @charity-g 😸
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@BradyAJohnston does this look good to you? @talagayev are you keeping an eye on the PR so that you can squash-merge when everybody is happy? p.s.: I messed up the merge of the latest develop into this branch (must have forgotten to actually accept my edits) and needed to manually fix. |
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@talagayev oops — you were reviewing while I was typing ⚡ |
All good no worries :) was checking and going that PR on Sunday and looked good to me, added the checkboxes for some of the files, but had to focus on preparing something for work so forgot to approve it. Saw you pushing now the commits so double checked the files and finished checking the remaining boxes to approve the PR :) |
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/