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Pull requests: MDAnalysis/mdanalysis

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Pull requests list

Limit threads usage in numpy during test to avoid time-out
#4584 opened May 1, 2024 by yuxuanzhuang • Draft
5 tasks
3
PSFParser reads and converts string-Like residue number to the leading number
Component-lib Component-Topology
#4582 opened Apr 30, 2024 by yuxuanzhuang Loading…
5 tasks done
1
3
AlignTraj Writer kwargs fix
Component-Analysis
#4565 opened Apr 12, 2024 by ljwoods2 Loading…
5 tasks done
1
@yuxuanzhuang
5
Compatibility with Zarr Trajectory format [WIP]
Component-Readers
#4557 opened Apr 3, 2024 by ljwoods2 Loading…
1 of 5 tasks
5
Addition of tests for pathlib object handling of SingleFrameReaderBase (Issue #3937)
#4535 opened Mar 27, 2024 by talagayev Loading…
5 tasks done
1
@hmacdope
9
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
50
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
1
@fiona-naughton
22
Fix and enhance lammps DATAWriter
Component-Readers
#4520 opened Mar 20, 2024 by nbzy1995 Loading…
4 of 5 tasks
10
Enable Pylint warning unused-import
Component-Analysis Component-Converters Component-Core Component-lib Component-Readers Component-Topology
#4518 opened Mar 18, 2024 by vachram97 Loading…
5 tasks done
@RMeli
19
Update cron workflows to not use py39
#4504 opened Mar 12, 2024 by IAlibay • Draft
1 of 5 tasks
3
[CI] MDAnalysis self-dependency build fix
#4502 opened Mar 10, 2024 by IAlibay • Draft
2 of 7 tasks
1
2
timestep
Component-Readers
#4447 opened Feb 3, 2024 by nataliyah123 Loading…
1 of 5 tasks
@hmacdope
40
Accessible Surface Area calculations
Component-Analysis
#4417 opened Jan 8, 2024 by JureCerar Loading…
5 tasks done
1
@orbeckst
13
Fix: Align.py doctest error
Component-Analysis
#4373 opened Dec 19, 2023 by HeetVekariya Loading…
3 of 5 tasks
@RMeli
9
Towards a better optional package system
Component-Analysis Component-lib
#4345 opened Nov 14, 2023 by IAlibay • Draft
5 tasks
16
Deprecate ts argument to _read_next_timestep
Component-Readers maintainability
#4334 opened Nov 5, 2023 by hmacdope Loading…
3 tasks done
1
@RMeli
10
feat: add box selection to support a box like selection from given selection
Component-Core enhancement
#4324 opened Oct 25, 2023 by Cloudac7 Loading…
5 tasks done
1
@richardjgowers
25
adds vsites as bonds between base particles and vsite
Component-Topology enhancement
#4318 opened Oct 10, 2023 by BartBruininks Loading…
5 tasks
@orbeckst
5
RDKit converter inferring
Component-Converters Continuous Integration enhancement hackathon part of a MDAnalysis coding event
#4305 opened Sep 29, 2023 by cbouy Loading…
5 tasks done
@richardjgowers
18
Feature/dssp
Component-Analysis enhancement hackathon part of a MDAnalysis coding event
#4304 opened Sep 29, 2023 by marinegor Loading…
5 tasks done
1
@orbeckst
267
[WIP] first draft of PDBx Reader
Component-Readers Component-Topology enhancement hackathon part of a MDAnalysis coding event
#4303 opened Sep 29, 2023 by richardjgowers Loading…
5 tasks
4
Added LipidSelection class
Component-Core enhancement hackathon part of a MDAnalysis coding event
#4302 opened Sep 29, 2023 by sriraksha-srinivasan • Draft
2 of 5 tasks
1
@orbeckst
14
Add ddcMD file format supports
Component-Readers enhancement
#4252 opened Aug 21, 2023 by XiaohuaZhangLLNL Loading…
1 of 5 tasks
@tylerjereddy
18
[GSoC] Parallelisation of AnalysisBase with multiprocessing and dask
Component-Analysis Component-lib enhancement GSoC GSoC project parallelization
#4162 opened Jun 5, 2023 by marinegor Loading…
4 tasks done
2
@orbeckst @RMeli
@marinegor @yuxuanzhuang
549
WIP, ENH: faster TPR topology building for large systems
Component-Topology enhancement Format-Gromacs
#4098 opened Mar 28, 2023 by tylerjereddy Loading…
@richardjgowers
13
ProTip! no:milestone will show everything without a milestone.