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Pull requests: MDAnalysis/mdanalysis

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Pull requests list

Fixes #5170: Improve msd_type parsing
#5173 opened Dec 9, 2025 by tanii1125 Loading…
1
Fixes #3743: Modernize test assertions in test_msd.py
#5171 opened Dec 8, 2025 by tanii1125 Loading…
1
Update azure windows runners to use 'windows-latest'
#5167 opened Dec 2, 2025 by IAlibay Loading…
5 tasks
1
Added NoJump on-the-fly example to MSD documentation (Issue #4169)
#5165 opened Dec 2, 2025 by tanii1125 Loading…
1
5
Raised meaningful error for short peptide stretch
#5163 opened Nov 30, 2025 by spyke7 Loading…
5 tasks done
1
12
MAINT: Replace deprecated numpy assertions in coordinates/base.py
#5156 opened Nov 24, 2025 by Dreamstick9 Loading…
3 of 5 tasks
1
10
Enabling of parallelization of analysis.hydrogenbonds.WaterBridgeAnalysis
#5151 opened Nov 20, 2025 by talagayev Loading…
2 of 5 tasks
1
27
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 • Draft
5 tasks done
2
5
doc: Add missing contributors for v2.10.0 (closes #5136)
#5139 opened Nov 1, 2025 by Aryaman-Chaudhri Loading…
5 of 6 tasks
1
5
Optimize RDF histogram with Cython+OpenMP Component-Analysis performance
#5128 opened Oct 14, 2025 by rhowardstone Loading…
6 tasks done
5
WIP, BLD: meson, spin support enhancement maintainability
#5122 opened Oct 11, 2025 by tylerjereddy Loading…
2 of 8 tasks
4
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
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…
4 tasks done
1
@BradyAJohnston
208
Parallelizes MDAnalysis.analysis.msd Component-Analysis parallelization
#4896 opened Jan 20, 2025 by tanishy7777 Loading…
5 tasks done
1
@marinegor
20
Preserve Full Trajectory Information in AnalysisBase Component-Analysis enhancement
#4892 opened Jan 14, 2025 by yuxuanzhuang Loading…
5 tasks done
1
6
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
Enabling of MDAnalysis.analysis.align.AverageStructure parallelization Component-Analysis parallelization
#4738 opened Oct 18, 2024 by talagayev Loading…
5 tasks done
1
9
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