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Pull requests: MDAnalysis/mdanalysis

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Pull requests list

Performance: significant speedup and memory usage improvement for PCA().run()
#5352 opened Mar 29, 2026 by jberg5 Loading…
5 of 6 tasks
1
6
Standardize atomicdistances to use results Component-Analysis
#5347 opened Mar 28, 2026 by charity-g • Draft
6 tasks done
1
@talagayev
13
FIX: Use mean aggregation for InterRDF bins
#5344 opened Mar 27, 2026 by raulloiscuns Loading…
4 of 6 tasks
1
FIX (CI): Update First Contributor Greeting workflow inputs and add issue_message
#5332 opened Mar 23, 2026 by ParthUppal523 Loading…
6 tasks done
1
@orbeckst @IAlibay
10
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 Loading…
2
Add ASV benchmark for Contacts analysis
#5291 opened Mar 8, 2026 by Amarendra22 Loading…
@orbeckst
8
Remove RTD labeller
#5288 opened Mar 7, 2026 by IAlibay Loading…
6 tasks done
1
@IAlibay
5
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
Optimize inverse index mapping in groups.py (Fixes Issue #3387)
#5252 opened Feb 26, 2026 by aygarwal Loading…
5 of 6 tasks
1
@orbeckst
19
Add backends support for minimize_vectors Component-lib enhancement
#5235 opened Feb 18, 2026 by PardhavMaradani Loading…
6 tasks done
18
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 Loading…
4 of 6 tasks
3
Test: Check for missing coordinates in LAMMPS DumpReader
#5206 opened Jan 14, 2026 by IAyaanHere 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 Loading…
6 tasks done
1
4
ENH: Change DSSP get_hbond_map to use capped_distance and PBC-aware distance calculations
#5182 opened Dec 22, 2025 by BradyAJohnston Loading…
4 of 5 tasks
@orbeckst @marinegor
64
Add Type Hints to MDAnalysis.analysis.rms
#5179 opened Dec 15, 2025 by Agarwalchetan Loading…
4 of 5 tasks
2
ProTip! Exclude everything labeled bug with -label:bug.