Implement scipy.spatial.cKDTree for orthorhombic and no PBC#5193
Implement scipy.spatial.cKDTree for orthorhombic and no PBC#5193Aryaman-Chaudhri wants to merge 3 commits intoMDAnalysis:developfrom
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Thanks for working on this. Before we do any kind of review we need you to address the currently failing tests and also format using |
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Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## develop #5193 +/- ##
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- Coverage 92.72% 92.65% -0.08%
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Files 180 180
Lines 22472 22585 +113
Branches 3188 3219 +31
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+ Hits 20838 20926 +88
- Misses 1176 1190 +14
- Partials 458 469 +11 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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Hi @BradyAJohnston , just a quick question , during working on this task , I was wondering why is 'nsgrid' not implemented anywhere , based on documentation it does have a few flaws but seems to be a well optimized and a fast function (also O(N)) atleast on paper. |
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@BradyAJohnston do you want to take on shepherding this PR? If so, please assign it to you. I am happy to review (once linters pass). |
Fixes #5114
Changes made in this Pull Request:
-Added benchmarks/benchmarks/neighbors.py proving scipy.spatial.cKDTree is faster than the existing Implemetation.
-Implemented scipy.spatial.cKDTree backend in package/MDAnalysis/lib/pkdtree.py by building a new class.
-Updated testsuite/MDAnalysisTests/lib/test_pkdtree.py to verify both PeriodicKDTree (for API stability) and AugmentedPKDTree.
-Updated package/AUTHORS and package/CHANGELOG to reflect the contribution.
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--5193.org.readthedocs.build/en/5193/