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Pull requests: MDAnalysis/mdanalysis

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Pull requests list

Deprecate guess_bonds and bond guessing kwargs in Universe
#4757 opened Oct 20, 2024 by lilyminium Loading…
4 of 5 tasks
1
2
Switch guessers to catching and raising NoDataErrors
#4755 opened Oct 20, 2024 by lilyminium Loading…
2 of 5 tasks
1
1
Change error to warning on Universe creation
#4754 opened Oct 20, 2024 by lilyminium Loading…
5 tasks done
1
6
[WIP] revert old guessers removal
#4752 opened Oct 20, 2024 by IAlibay Loading…
1 of 8 tasks
1
2
add default None -> UserWarning maintainability testing
#4747 opened Oct 20, 2024 by lilyminium Loading…
2 of 5 tasks
1
3
'MDAnalysis.analysis.diffusionmap' parallelization
#4745 opened Oct 19, 2024 by talagayev • Draft
3 of 5 tasks
1
1
Add deprecation warning for ITPParser Component-Topology
#4744 opened Oct 19, 2024 by lilyminium Loading…
5 tasks done
Release 2.8.0
1
11
'MDAnalysis.analysis.align' parallelization
#4738 opened Oct 18, 2024 by talagayev • Draft
3 of 5 tasks
1
1
[WIP] distopia 0.3.0 compatibility changes
#4734 opened Oct 15, 2024 by hmacdope Loading…
5 tasks done
13
Fix DeprecationWarning by using np.arctan2 for element-wise array ope…
#4730 opened Oct 11, 2024 by laksh-krishna-sharma Loading…
3 tasks done
6
'MDAnalysis.analysis.density' parallelization
#4729 opened Oct 8, 2024 by talagayev • Draft
3 of 5 tasks
1
4
'MDAnalysis.analysis.nucleicacids' parallelization Component-Analysis parallelization
#4727 opened Oct 7, 2024 by talagayev Loading…
3 of 5 tasks
1
14
[fmt] setup.py and visualization
#4726 opened Oct 3, 2024 by RMeli • Draft
1 task done
3
Dask timeseries prototype
#4714 opened Sep 23, 2024 by ljwoods2 • Draft
1 of 5 tasks
1
3
[WIP] Implementing gemmi-based mmcif reader (with easy extension to PDB/PDBx and mmJSON)
#4712 opened Sep 20, 2024 by marinegor • Draft
2 of 5 tasks
1
10
[WIP] Cif reader
#4681 opened Aug 23, 2024 by hp115 Loading…
5 tasks
2
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 avoid time-out
#4584 opened May 1, 2024 by yuxuanzhuang • Draft
5 tasks
1
@IAlibay
25
Pathlib object handling for Universe, SingleFrameReaderBase and Toplogy parsers (Issue #3937)
#4535 opened Mar 27, 2024 by talagayev Loading…
5 tasks done
1
@hmacdope
21
Fix: modernise HBA to use AG as objects internally instead of selection strings - code only PR (Issue #3933) Component-Analysis
#4533 opened Mar 27, 2024 by lunamorrow Loading…
5 tasks done
1
@yuxuanzhuang
51
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
Enable Pylint warning unused-import
#4518 opened Mar 18, 2024 by vachram97 Loading…
5 tasks done
@RMeli
34
timestep Component-Readers
#4447 opened Feb 3, 2024 by nataliyah123 Loading…
1 of 5 tasks
@hmacdope
40
Accessible Surface Area calculations
#4417 opened Jan 8, 2024 by JureCerar Loading…
5 tasks done
1
@orbeckst
14
Towards a better optional package system Component-Analysis Component-lib
#4345 opened Nov 14, 2023 by IAlibay • Draft
5 tasks
16
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