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Pull requests: MDAnalysis/mdanalysis
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Implementation of parallelization to
MDAnalysis.analysis.dssp
#4721
opened Sep 27, 2024 by
talagayev
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5 tasks done
Implementation of Parallelization to analysis.hydrogenbonds.hbond_analysis
#4718
opened Sep 25, 2024 by
talagayev
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5 tasks done
Cache creation of compound masks
Component-Core
#4612
opened Jun 5, 2024 by
PicoCentauri
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2 of 5 tasks
Limit threads usage in numpy during test to avoid time-out
#4584
opened May 1, 2024 by
yuxuanzhuang
•
Draft
5 tasks
Pathlib object handling for Universe, SingleFrameReaderBase and Toplogy parsers (Issue #3937)
#4535
opened Mar 27, 2024 by
talagayev
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5 tasks done
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
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5 tasks done
Deprecate
ts
argument to _read_next_timestep
Component-Readers
maintainability
#4334
opened Nov 5, 2023 by
hmacdope
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3 tasks done
feat: add
zone
selection to support a box like selection from given selection
enhancement
#4324
opened Oct 25, 2023 by
Cloudac7
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5 tasks done
adds vsites as bonds between base particles and vsite
Component-Topology
enhancement
#4318
opened Oct 10, 2023 by
BartBruininks
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5 tasks
RDKit converter inferring
enhancement
hackathon
part of a MDAnalysis coding event
#4305
opened Sep 29, 2023 by
cbouy
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5 tasks done
[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
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5 tasks
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
Add ddcMD file format supports
Component-Readers
enhancement
#4252
opened Aug 21, 2023 by
XiaohuaZhangLLNL
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1 of 5 tasks
WIP, ENH: faster TPR topology building for large systems
Component-Topology
enhancement
Format-Gromacs
#4098
opened Mar 28, 2023 by
tylerjereddy
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