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Pull requests: MDAnalysis/mdanalysis

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Pull requests list

feature: IMDReader Integration
#4923 opened Feb 19, 2025 by amruthesht • Draft
2 of 5 tasks
1
@hmacdope @yuxuanzhuang
24
[NIT] Fix changelog year indentation
#4920 opened Feb 18, 2025 by RMeli Loading…
1
ENH: tpx 137 (GROMACS 2025.0) support enhancement Format-Gromacs
#4919 opened Feb 18, 2025 by tylerjereddy Loading…
4 of 5 tasks
4
Fix NoJump transformation error when applied outside the first frame …
#4918 opened Feb 18, 2025 by TejasNangru Loading…
1 of 5 tasks
1
@orbeckst
39
draft: Added dt support for xtc and trr trajectories. enhancement Format-Gromacs
#4908 opened Feb 10, 2025 by pbuslaev Loading…
5 tasks done
1
2
Parallelizes MDAnalysis.analysis.msd
#4896 opened Jan 20, 2025 by tanishy7777 Loading…
5 tasks done
1
14
Preserve Full Trajectory Information in AnalysisBase Component-Analysis enhancement
#4892 opened Jan 14, 2025 by yuxuanzhuang Loading…
5 tasks done
1
3
Parallelizes MDAnalysis.analysis.InterRDF and MDAnalysis.analysis.InterRDF_s
#4884 opened Jan 7, 2025 by tanishy7777 Loading…
5 tasks done
1
22
Unpin parmed w/ numpy v2
#4883 opened Jan 7, 2025 by IAlibay • Draft
1 of 5 tasks
1
1
WIP, ENH: add TPR position and velocity read support enhancement Format-Gromacs
#4873 opened Dec 29, 2024 by tylerjereddy Loading…
2 of 8 tasks
13
Enable parallelization for analysis.polymer
#4871 opened Dec 28, 2024 by tanishy7777 Loading…
4 of 5 tasks
1
1
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
#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
#4745 opened Oct 19, 2024 by talagayev • Draft
3 of 5 tasks
1
1
'MDAnalysis.analysis.align' parallelization
#4738 opened Oct 18, 2024 by talagayev • Draft
3 of 5 tasks
1
2
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
41
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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