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Pull requests: MDAnalysis/mdanalysis

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61 Open 2,432 Closed
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Pull requests list

Start v2.11.0-dev0
#5131 opened Oct 18, 2025 by IAlibay Loading…
1
Optimize RDF histogram with Cython+OpenMP Component-Analysis performance
#5128 opened Oct 14, 2025 by rhowardstone Loading…
6 tasks done
WIP, BLD: meson, spin support enhancement maintainability
#5122 opened Oct 11, 2025 by tylerjereddy Loading…
2 of 8 tasks
3
FIX: LAMMPSDUMP Convert forces from kcal to kJ units format-LAMMPS
#5117 opened Sep 27, 2025 by Rupesh-Singh-Karki Loading…
5 tasks
1
@hmacdope
15
fix inclusion of PRO in secondary structure
#5065 opened Jun 12, 2025 by orbeckst Loading…
5 tasks done
1
11
replaced lib.transformations with transformations package
#5062 opened Jun 11, 2025 by orbeckst Loading…
5 tasks done
1
@RMeli
31
MAINT: rounding residue partial charges Format-Amber maintainability
#5035 opened Apr 18, 2025 by tylerjereddy Loading…
5 tasks
1
15
Update NCDF Reader to read .ncrst Restart Files Component-Readers enhancement Format-Amber
#5031 opened Apr 17, 2025 by jeremyleung521 Loading…
5 tasks done
2.11
1
@IAlibay @yuxuanzhuang
22
changing DL_Poly units
#4983 opened Mar 20, 2025 by lexi-x Loading…
2 of 5 tasks
1
@cbouy @talagayev
19
Implementation of fetch_pdb() Format-PDB streaming
#4943 opened Mar 3, 2025 by jauy123 Loading…
1 of 4 tasks
1
@BradyAJohnston
102
Parallelizes MDAnalysis.analysis.msd Component-Analysis parallelization
#4896 opened Jan 20, 2025 by tanishy7777 Loading…
5 tasks done
1
@marinegor
19
Preserve Full Trajectory Information in AnalysisBase Component-Analysis enhancement
#4892 opened Jan 14, 2025 by yuxuanzhuang Loading…
5 tasks done
1
4
add relprop for atom selection and corresponding UT
#4841 opened Dec 18, 2024 by ChiahsinChu Loading…
4 of 5 tasks
1
12
Enabling of parallelization of analysis.atomicdistances.AtomicDistances Component-Analysis parallelization
#4822 opened Dec 5, 2024 by talagayev Loading…
5 tasks done
@orbeckst
21
Implementation of CMSParser
#4816 opened Dec 3, 2024 by talagayev • Draft
1 of 5 tasks
1
2
Implementation of SugarSelection
#4790 opened Nov 14, 2024 by talagayev Loading…
5 tasks done
1
3
'MDAnalysis.analysis.diffusionmap' parallelization Component-Analysis parallelization
#4745 opened Oct 19, 2024 by talagayev • Draft
3 of 5 tasks
1
@marinegor
1
Dask timeseries prototype
#4714 opened Sep 23, 2024 by ljwoods2 • Draft
1 of 5 tasks
1
3
Implementing gemmi-based mmcif reader (with easy extension to PDB/PDBx and mmJSON)
#4712 opened Sep 20, 2024 by marinegor Loading…
2 of 5 tasks
1
@richardjgowers @hmacdope
62
Cif reader
#4681 opened Aug 23, 2024 by hp115 • Draft
5 tasks
8
Cache creation of compound masks Component-Core
#4612 opened Jun 5, 2024 by PicoCentauri Loading…
2 of 5 tasks
@richardjgowers
9
Limit threads usage in numpy during test to reduce test time testing
#4584 opened May 1, 2024 by yuxuanzhuang Loading…
5 tasks
@IAlibay
26
Pathlib object handling for Universe, SingleFrameReaderBase and Toplogy parsers (Issue #3937) Component-Core Component-Readers Component-Topology
#4535 opened Mar 27, 2024 by talagayev Loading…
5 tasks done
1
@hmacdope
22
Fix: modernise HBA to use AG as objects internally instead of selection strings - code only PR (Issue #3933) close? Evaluate if issue/PR is stale and can be closed. Component-Analysis
#4533 opened Mar 27, 2024 by lunamorrow Loading…
5 tasks done
1
@yuxuanzhuang
52
Partial Fix: Change order of arguments for adding auxiliary data for 3.0 release (Issue #3811) Component-Readers
#4532 opened Mar 26, 2024 by talagayev Loading…
5 tasks done
Release 3.0
1
@fiona-naughton
22
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