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Pull requests: MDAnalysis/mdanalysis

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Pull requests list

FIX: LAMMPSDUMP Convert forces from kcal to kJ units
#5117 opened Sep 27, 2025 by Rupesh-Singh-Karki Loading…
5 tasks
1
@hmacdope
4
Robust sort_backbone: detect disconnected selections and avoid infinite loops
#5113 opened Sep 11, 2025 by DrDomenicoMarson Loading…
4 of 5 tasks
1
@orbeckst
12
Update nucleicacids.py 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.
#5108 opened Sep 6, 2025 by siddhardha2007 Loading…
5 tasks
1
Update helix_analysis.py 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.
#5107 opened Sep 5, 2025 by siddhardha2007 Loading…
5 tasks
1
Update rms.py 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.
#5106 opened Sep 5, 2025 by siddhardha2007 Loading…
5 tasks
2
Update waterdynamics.py 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.
#5105 opened Sep 5, 2025 by siddhardha2007 Loading…
5 tasks
2
Optimize rdf histogram decision needed requires input from developers before moving further performance
#5103 opened Sep 4, 2025 by rhowardstone Loading…
6 tasks done
4
Optimize the calculation speed and logic of InterRDF_s to ensure that the results are consistent with InterRDF
#5073 opened Jun 29, 2025 by gitzhangch Loading…
5 tasks
1
@orbeckst
17
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
Fix incorrect unit conversion factors in units.py help wanted
#5053 opened May 28, 2025 by raulloiscuns Loading…
5 tasks done
1
@orbeckst
10
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
1
@yuxuanzhuang
21
Performance Improvement for hydrogenbond analysis for the between keyword Component-Analysis performance
#5029 opened Apr 16, 2025 by tanishy7777 Loading…
3 of 5 tasks
1
@p-j-smith
15
Initial Attempt at PR for issue #3603 close? Evaluate if issue/PR is stale and can be closed. Component-Analysis testing
#5013 opened Apr 5, 2025 by EchoFia Loading…
3 of 5 tasks
1
30
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
Parallelizes MDAnalysis.analysis.InterRDF and MDAnalysis.analysis.InterRDF_s Component-Analysis parallelization
#4884 opened Jan 7, 2025 by tanishy7777 Loading…
5 tasks done
1
@p-j-smith
34
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
ProTip! Find all pull requests that aren't related to any open issues with -linked:issue.