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Pull requests: MDAnalysis/mdanalysis

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Pull requests list

nojump.py raises a valueerror when applied not at first frame
#5201 opened Jan 4, 2026 by spyke7 Loading…
5 of 6 tasks
1
1
Remove defunct macos-13 from CI
#5198 opened Jan 3, 2026 by IAlibay Loading…
6 tasks
1
Add cylindrical selection test using PeriodicKDTree
#5194 opened Dec 30, 2025 by rishinamdev17 Loading…
2 of 5 tasks
1
12
Implement scipy.spatial.cKDTree for orthorhombic and no PBC
#5193 opened Dec 29, 2025 by Aryaman-Chaudhri Loading…
5 tasks done
1
1
feat: Add support for reading unit cell dimensions from MOL2 CRYSIN records
#5187 opened Dec 23, 2025 by Dreamstick9 Loading…
1
1
Add a current frame iterator for streamed trajectories
#5184 opened Dec 22, 2025 by PardhavMaradani Loading…
6 tasks done
1
3
ENH: Change get_hbond_map to use KDTree for distance search
#5182 opened Dec 22, 2025 by BradyAJohnston Loading…
3 of 5 tasks
29
Add test to cover unit conversion path in DMSReader
#5180 opened Dec 18, 2025 by tanii1125 Loading…
1
2
Add Type Hints to MDAnalysis.analysis.rms
#5179 opened Dec 15, 2025 by Agarwalchetan Loading…
4 of 5 tasks
1
tests: modernize deprecated numpy assertions in test_gnm.py (ref #3743)
#5178 opened Dec 13, 2025 by shubhammittal2241 Loading…
2
Add RMSFResidue analysis class for per-residue RMSF computation
#5176 opened Dec 12, 2025 by Nitin-Prata Loading…
12
Fixes #3743: Modernize test assertions in test_msd.py
#5171 opened Dec 8, 2025 by tanii1125 Loading…
2
Added NoJump on-the-fly example to MSD documentation (Issue #4169)
#5165 opened Dec 2, 2025 by tanii1125 Loading…
1
@orbeckst
15
MAINT: Replace deprecated numpy assertions in coordinates/base.py
#5156 opened Nov 24, 2025 by Dreamstick9 Loading…
3 of 5 tasks
@marinegor
27
Enabling of parallelization of analysis.hydrogenbonds.WaterBridgeAnalysis
#5151 opened Nov 20, 2025 by talagayev Loading…
2 of 5 tasks
1
36
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
ProTip! What’s not been updated in a month: updated:<2025-12-04.