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Pull requests: MDAnalysis/mdanalysis

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Pull requests list

ENH: support reading box vectors from TPR files
#5466 opened Sep 2, 2026 by AkshitBoora Loading…
7 tasks done
1
2
ENH: add subselection keyword argument to AlignTraj (Issue #5380) AI-assisted Generated with AI/LLM assistance
#5464 opened Aug 20, 2026 by AkshitBoora Loading…
5 of 7 tasks
1
6
Release netCDF memory-map pages after each frame AI-assisted Generated with AI/LLM assistance
#5463 opened Aug 16, 2026 by erikfransson Loading…
6 of 7 tasks
7
Fix PersistenceLength normalization for sliced run (Issue #5453) AI-assisted Generated with AI/LLM assistance
#5459 opened Aug 15, 2026 by srikarjy Loading…
7 tasks done
1
7
Implementation of from_alphafold fetcher GSoC GSoC project
#5457 opened Aug 12, 2026 by jauy123 Contributor Loading…
7 tasks
1
@yuxuanzhuang @BradyAJohnston @talagayev
27
fix: normalize PersistenceLength by n_frames instead of trajectory n_frames close? Evaluate if issue/PR is stale and can be closed. more information needed Please reply to requests for information or the issue will be closed.
#5456 opened Aug 11, 2026 by shubhrai23 Loading…
1
5
Implementation of from_DOI() fetcher GSoC GSoC project
#5454 opened Aug 9, 2026 by jauy123 Contributor Loading…
4 tasks
1
@yuxuanzhuang @BradyAJohnston @talagayev
7
Port test_pqr.py to BaseReaderTest/BaseWriterTest AI-assisted Generated with AI/LLM assistance
#5449 opened Jul 29, 2026 by virvihuta Loading…
5 of 6 tasks
2
Enable Pylint check for LF line endings AI-assisted Generated with AI/LLM assistance
#5445 opened Jul 22, 2026 by Urvity03 Loading…
3 of 6 tasks
1
4
StaticFetcher() Implementation + from_pdb() refactor fetcher GSoC GSoC project
#5436 opened Jul 14, 2026 by jauy123 Contributor Loading…
6 tasks done
1
@yuxuanzhuang @BradyAJohnston @talagayev
96
WIP, ENH: demo for array API support array types Component-Analysis
#5426 opened Jul 12, 2026 by tylerjereddy Member Loading…
5
Fix guess_TopologyAttrs for empty Elements and Atomtypes
#5416 opened Jul 2, 2026 by AnimeshPriyanshu Loading…
3 of 6 tasks
1
7
tests: modernize deprecated numpy assertions in test_helix_analysis.p… AI-assisted Generated with AI/LLM assistance more information needed Please reply to requests for information or the issue will be closed. testing
#5408 opened Jun 22, 2026 by AnimeshPriyanshu Loading…
3 of 6 tasks
1
2
tests: modernize assertions in test_persistencelength (ref #3743) close? Evaluate if issue/PR is stale and can be closed. more information needed Please reply to requests for information or the issue will be closed. testing
#5407 opened Jun 22, 2026 by palak22291 Loading…
2
Fix #3743: Modernize deprecated test assertions in hydrogen bond tests AI-assisted Generated with AI/LLM assistance testing
#5400 opened Jun 17, 2026 by ShivansGupta25 Loading…
13
Updates to wheel deployment workflow
#5386 opened May 25, 2026 by IAlibay Member Loading…
6 tasks
2.11
11
[WIP] Fix Cron CI
#5383 opened May 25, 2026 by IAlibay Member • Draft
6 tasks
2
FIX: Mismatch in groupselections for RMSD between target and reference
#5379 opened May 7, 2026 by DhanushkaWeerakoon Loading…
5 of 6 tasks
1
3
standardize logging.getLogger() to use __name__ (Issue #5369) AI-assisted Generated with AI/LLM assistance
#5376 opened May 5, 2026 by Jatin-Khiyani Loading…
4 of 6 tasks
1
10
Refactoring the logging module
#5367 opened Apr 23, 2026 by jauy123 Contributor • Draft
1 of 6 tasks
2
38
Performance: significant speedup and memory usage improvement for PCA().run() AI-assisted Generated with AI/LLM assistance Component-Analysis performance
#5352 opened Mar 29, 2026 by jberg5 Loading…
5 of 6 tasks
1
@orbeckst
21
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 Component-Docs testing
#5297 opened Mar 10, 2026 by Kd1880 Loading…
4 of 6 tasks
2
Add ASV benchmarks for MDAnalysis.lib core kernels benchmarks performance benchmarking with ASV
#5292 opened Mar 8, 2026 by Amarendra22 Contributor Loading…
6
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