Skip to content

Pull requests: MDAnalysis/mdanalysis

New pull request New
65 Open 2,374 Closed
65 Open 2,374 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Reviews
Filter by reviews
No reviews Review required Approved review Changes requested
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Pull requests list

Dropping TRZ reading forces and changing DL_Poly units
#4983 opened Mar 20, 2025 by lexi-x Loading…
2 of 5 tasks
1
3
Updated tests to replace deprecated functions with assert_allclose an…
#4979 opened Mar 17, 2025 by 0Shadow02 Loading…
2 of 5 tasks
1
2
PDBParser chainid segid / set groups Format-PDB
#4965 opened Mar 13, 2025 by yuyuan871111 Loading…
4 of 5 tasks
1
8
Fixes #4924
#4961 opened Mar 12, 2025 by BHM-Bob Loading…
4 of 5 tasks
1
@orbeckst
5
Fixes #3743: Modernize test assertions in test_align.py
#4951 opened Mar 8, 2025 by Abdulrahman-PROG Loading…
3 of 5 tasks
1
13
Implementation of fetch_pdb()
#4943 opened Mar 3, 2025 by jauy123 Loading…
1 of 4 tasks
1
@BradyAJohnston
9
feature: IMDReader Integration
#4923 opened Feb 19, 2025 by amruthesht • Draft
2 of 5 tasks
1
@hmacdope @yuxuanzhuang
36
Fix NoJump transformation error when applied outside the first frame …
#4918 opened Feb 18, 2025 by TejasNangru Loading…
1 of 5 tasks
1
@orbeckst
42
Added dt support for xtc and trr trajectories. enhancement Format-Gromacs
#4908 opened Feb 10, 2025 by pbuslaev Loading…
5 tasks done
1
@orbeckst
16
Parallelizes MDAnalysis.analysis.msd Component-Analysis parallelization
#4896 opened Jan 20, 2025 by tanishy7777 Loading…
5 tasks done
1
@marinegor
15
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
@marinegor
23
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 Component-Analysis parallelization
#4871 opened Dec 28, 2024 by tanishy7777 Loading…
4 of 5 tasks
1
@marinegor
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 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
'MDAnalysis.analysis.align' parallelization Component-Analysis 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
58
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
ProTip! Filter pull requests by the default branch with base:develop.