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Pull requests: MDAnalysis/mdanalysis

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Pull requests list

MAINT: rounding residue partial charges Format-Amber maintainability
#5035 opened Apr 18, 2025 by tylerjereddy Loading…
5 tasks
1
13
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
9
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
6
Initial Attempt at PR for issue #3603 Component-Analysis testing
#5013 opened Apr 5, 2025 by EchoFia Loading…
3 of 5 tasks
1
28
clean API pages batch 1to4 Component-Docs SDG23 work on Small Development Grant 2023
#4999 opened Mar 29, 2025 by namiroues Loading…
1
@micaela-matta
12
changing DL_Poly units
#4983 opened Mar 20, 2025 by lexi-x Loading…
2 of 5 tasks
1
@cbouy @talagayev
15
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
48
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
29
ENH: add TPR position and velocity read support enhancement Format-Gromacs
#4873 opened Dec 29, 2024 by tylerjereddy Loading…
2 of 5 tasks
1
23
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
60
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
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