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Pull requests: MDAnalysis/mdanalysis

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Pull requests list

Exposing the stream in the logging module
#5367 opened Apr 23, 2026 by jauy123 Contributor • Draft
1 of 6 tasks
1
Changed definition of self._groupselections_ref_coords64
#5366 opened Apr 22, 2026 by DhanushkaWeerakoon Loading…
1
2
Performance: significant speedup and memory usage improvement for PCA().run()
#5352 opened Mar 29, 2026 by jberg5 Loading…
5 of 6 tasks
1
@orbeckst
16
FIX: Use mean aggregation for InterRDF bins
#5344 opened Mar 27, 2026 by raulloiscuns Contributor Loading…
4 of 6 tasks
@orbeckst
2
Add ASV benchmark for guess_bonds more information needed Please reply to requests for information or the issue will be closed.
#5321 opened Mar 20, 2026 by Ananya-vit Loading…
3 of 6 tasks
1
7
DOC: fix doctests in pca.py for newer NumPy output format
#5301 opened Mar 11, 2026 by Kd1880 Loading…
4 of 6 tasks
1
Add benchmarks for MDAnalysis.analysis.align benchmarks performance benchmarking with ASV
#5298 opened Mar 10, 2026 by noir4201 Loading…
2 of 6 tasks
5
DOC: fix doctests in universe.py for newer NumPy and optional rdkit
#5297 opened Mar 10, 2026 by Kd1880 Loading…
4 of 6 tasks
2
Add ASV benchmarks for MDAnalysis.lib core kernels
#5292 opened Mar 8, 2026 by Amarendra22 Contributor Loading…
2
Remove RTD labeller
#5288 opened Mar 7, 2026 by IAlibay Member Loading…
6 tasks done
1
@IAlibay
6
DOC: fix doctest in util.py for greedy_splitext on Windows
#5285 opened Mar 7, 2026 by Kd1880 Loading…
5 of 6 tasks
2
DOC: fix doctest output in transformations.py for newer NumPy
#5283 opened Mar 6, 2026 by Kd1880 Loading…
5 of 6 tasks
8
Implement pip dependency caching for Azure Pipelines
#5267 opened Mar 1, 2026 by unnatikdm Loading…
4 of 6 tasks
1
8
Improve developer effectiveness: unify quality gates, add Ruff linting, and fast smoke tests
#5262 opened Feb 28, 2026 by Manikantasai1724 Loading…
9
Add backends support for minimize_vectors Component-lib enhancement
#5235 opened Feb 18, 2026 by PardhavMaradani Contributor Loading…
6 tasks done
@orbeckst
24
Adding guards to index assignment in Universe creation
#5228 opened Feb 10, 2026 by Akshat-Raj Loading…
1 task
1
6
Docs: Fix doctest failures in align.py
#5207 opened Jan 15, 2026 by IAyaanHere Contributor Loading…
4 of 6 tasks
3
Test: Check for missing coordinates in LAMMPS DumpReader
#5206 opened Jan 14, 2026 by IAyaanHere Contributor Loading…
4 of 6 tasks
1
@BradyAJohnston
6
Add cylindrical selection test using PeriodicKDTree close? Evaluate if issue/PR is stale and can be closed.
#5194 opened Dec 30, 2025 by rishinamdev17 Loading…
2 of 5 tasks
1
@BradyAJohnston
19
Implement scipy.spatial.cKDTree for orthorhombic and no PBC
#5193 opened Dec 29, 2025 by Aryaman-Chaudhri Loading…
5 tasks done
1
@BradyAJohnston
6
Add a current frame iterator for streamed trajectories
#5184 opened Dec 22, 2025 by PardhavMaradani Contributor Loading…
6 tasks done
1
4
Add Type Hints to MDAnalysis.analysis.rms typing
#5179 opened Dec 15, 2025 by Agarwalchetan Loading…
4 of 5 tasks
10
Enabling of parallelization of analysis.hydrogenbonds.WaterBridgeAnalysis
#5151 opened Nov 20, 2025 by talagayev Member Loading…
2 of 5 tasks
1
51
Fix wrong element assignment for carbon of the style C*S
#5149 opened Nov 17, 2025 by ricard1997 Loading…
2 tasks done
1
11
Add option for gemmi backend for pdb reading
#5142 opened Nov 6, 2025 by marinegor Contributor • Draft
5 tasks done
2
5
ProTip! Exclude everything labeled bug with -label:bug.