Updated RDF package to enable backend selection #5038
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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 GitHub Discussions 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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Hi MDAnalysis maintainers |
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This will also need to get merged with work happening in #4884 |
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## develop #5038 +/- ##
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- Coverage 93.15% 93.15% -0.01%
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Files 177 177
Lines 21995 22001 +6
Branches 3112 3114 +2
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+ Hits 20490 20495 +5
Misses 1025 1025
- Partials 480 481 +1 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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Hi MDAnalysis maintainers - I think this is good to go now - it seems like the failing test on MacOS is timing out, and not because of this PR? |
orbeckst
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orbeckst
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This is a great contribution as far as I can tell. I only had a quick look so this is not a comprehensive review. I'll find a reviewer for this PR.
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@hmacdope would you be able to look after this PR? It makes distopia more widely available across MDAnalysis. If you don't have the bandwidth, please unassign yourself and suggest someone else from the team. Thanks!! |
hmacdope
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Fantastic contribution @Gareth-elliott! Just one little nitpick in tests
| from numpy.testing import assert_allclose | ||
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| def distopia_conditional_backend(): |
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We should import this from somewhere central
| from MDAnalysisTests.datafiles import GRO_MEMPROT, XTC_MEMPROT | ||
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| def distopia_conditional_backend(): |
orbeckst
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orbeckst
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There's one formatting fix to do in CHANGELOG – please do it.
But I trust that you're addressing it and won't block the PR. Thanks for your great contribution.
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Changes made in this Pull Request:
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--5038.org.readthedocs.build/en/5038/