MDAnalysis mdanalysis issues

MDAnalysis / mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

https://mdanalysis.org

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Fix deployment workflow (issue #4786)

#4795 IAlibay opened 1 day ago
1
[HOLD] LGPL switch.

#4794 IAlibay opened 1 day ago
2
[docs] MDAnalysis.analysis.polymer.PersistenceLength does not document run() method

#4793 orbeckst opened 2 days ago
1
Implementation of SugarSelection

#4790 talagayev opened 1 week ago
3
LAMMPS DumpReader returns incorrect coordinate transform

#4788 wjq1228 opened 1 week ago
5
[2.8.0 deployment] Directory handling in deployment workflow does not normalize names

#4786 IAlibay opened 1 week ago
0
Add Cython 3.0.11 generated files

#4785 IAlibay closed 1 week ago
1
Revert to artifact upload/download to v3 for 2.8.0 release

#4784 IAlibay closed 1 week ago
2
[2.8.0 deployment] Artifact upload failure

#4783 IAlibay opened 1 week ago
1
Add Cython 3.0.11 generated files

#4782 IAlibay closed 1 week ago
2
Stop building macos x86_64 wheels with v2.9.0?

#4781 IAlibay opened 1 week ago
1
Finalize v2.8.0 release

#4780 IAlibay closed 1 week ago
1
ModuleNotFoundError: No module named 'MDAnalysis.analysis.atomicdistances'

#4779 wintermute221 closed 1 week ago
1
Cannot access frames or slice trajectories for large or combined dcds

#4777 vishlashkari opened 2 weeks ago
1
Bump the github-actions group with 2 updates

#4776 dependabot[bot] closed 3 weeks ago
1
Allow use-defined precision in XYZWriter

#4775 ChiahsinChu opened 3 weeks ago
0
Minimum image convention not working for distances.distance_array

#4774 williambrown3 opened 3 weeks ago
1
Addition of `isInstance` test of `BackendSerial`

#4773 talagayev closed 1 day ago
3
Add cell info into the header in XYZWriter

#4772 ChiahsinChu opened 3 weeks ago
0
Allow use-defined precision in `XYZWriter`

#4771 ChiahsinChu opened 3 weeks ago
4
Addition of test for missing aggregation function when `require_all_aggregators=True`

#4770 talagayev opened 3 weeks ago
2
Addition of `pytest` case for not `None` values for `frames` and `start`/`stop`/`step`

#4769 talagayev opened 3 weeks ago
3
Addition of pytest case coverage of `backend` and `AnalysisBase.run()` using different `n_workers` values

#4768 talagayev opened 3 weeks ago
7
Expose `MDAnalysis.topology.guessers` and `MDAnalysis.guesser.tables` under `MDAnalysis.topology.core`

#4766 IAlibay closed 3 weeks ago
3
`guessers` and `tables` no longer imported by default under `MDAnalysis.topology`

#4765 IAlibay closed 3 weeks ago
0
Fix bond deletion

#4763 lilyminium closed 3 weeks ago
8
delete_bonds not deleting all bonds

#4762 lilyminium closed 3 weeks ago
4
Allow bonds etc to be additively guessed when present

#4761 lilyminium closed 1 week ago
7
Fix error in parallelization scheme

#4760 marinegor closed 3 weeks ago
2
Unclear Error When Using to_guess=['bonds'] with Existing Bonds in Topology

#4759 yuxuanzhuang closed 1 week ago
1
Deprecate guess_bonds and bond guessing kwargs in Universe

#4757 lilyminium closed 3 weeks ago
3
Bond guessing double specified in Universe.__init__

#4756 lilyminium closed 3 weeks ago
0
Switch guessers to catching and raising NoDataErrors

#4755 lilyminium closed 3 weeks ago
4
Change error to warning on Universe creation

#4754 lilyminium closed 3 weeks ago
8
Expose tables under topology for 2.x

#4753 IAlibay closed 3 weeks ago
2
Revert old guessers and tables removal

#4752 IAlibay closed 3 weeks ago
4
Revert removal of `MDAnalysis.topology.guessers` in 2.x branch

#4751 IAlibay closed 3 weeks ago
4
Can no longer create dummy universe with new guesser

#4750 IAlibay closed 3 weeks ago
0
Guesser checks should wrap NoDataError

#4749 IAlibay closed 3 weeks ago
5
New guesser interface broke behaviour downstream

#4748 IAlibay opened 1 month ago
7
add default None -> UserWarning

#4747 lilyminium opened 1 month ago
1
MAINT, TST: no_deprecated_call modernization

#4746 tylerjereddy opened 1 month ago
1
'MDAnalysis.analysis.diffusionmap' parallelization

#4745 talagayev opened 1 month ago
1
Add deprecation warning for ITPParser

#4744 lilyminium closed 4 weeks ago
3
Update guesser docs

#4743 lilyminium closed 1 month ago
2
Distopia warning shows up even when you don't have distopia installed

#4742 IAlibay closed 1 month ago
1
[DNM] Update guesser docs

#4741 lilyminium closed 1 month ago
2
pin distopia<0.3.0

#4740 orbeckst closed 1 month ago
7
Pin to distopia < 0.3 ahead of v2.8.0 release

#4739 IAlibay closed 1 month ago
5
'MDAnalysis.analysis.align' parallelization

#4738 talagayev opened 1 month ago
1