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Pull requests: MDAnalysis/mdanalysis

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Pull requests list

Parallelize lindensity
#5007 opened Mar 31, 2025 by tulga-rdn Loading…
2 of 5 tasks
1
8
Fixes benchmark for analysis/rms.py benchmarks performance benchmarking with ASV
#5006 opened Mar 31, 2025 by tanishy7777 Loading…
3 of 5 tasks
1
10
Extending test coverage for 2D visualization
#5000 opened Mar 30, 2025 by TRY-ER Loading…
2 of 5 tasks
@orbeckst
39
clean API pages batch 1to4 SDG23 work on Small Development Grant 2023
#4999 opened Mar 29, 2025 by namiroues Loading…
1
7
Updated LAMMPS dump file topology parser
#4995 opened Mar 28, 2025 by jpkrowe Loading…
3 of 5 tasks
1
@jaclark5
19
changing DL_Poly units
#4983 opened Mar 20, 2025 by lexi-x Loading…
2 of 5 tasks
1
@cbouy @talagayev
12
Updated tests to replace deprecated functions with assert_allclose an…
#4979 opened Mar 17, 2025 by 0Shadow02 Loading…
2 of 5 tasks
1
@yuxuanzhuang
10
Update ResidueGroup/SegmentGroup with ids (PDBParser: force chainid to segid / Universe: set groups) Format-PDB
#4965 opened Mar 13, 2025 by yuyuan871111 Loading…
4 of 5 tasks
1
@orbeckst
38
Fixes #3743: Modernize test assertions in test_base.py
#4951 opened Mar 8, 2025 by Abdulrahman-PROG Loading…
3 of 5 tasks
1
@RMeli
18
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
38
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
30
Parallelizes MDAnalysis.analysis.msd Component-Analysis parallelization
#4896 opened Jan 20, 2025 by tanishy7777 Loading…
5 tasks done
1
@marinegor
17
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
25
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
ProTip! Updated in the last three days: updated:>2025-03-31.