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Pull requests: HouGroup/mdgo

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Pull requests list

upgrade lint and test checks
#25 by htz1992213 was merged Feb 5, 2024 Loading…
5 tasks
Fix residence time save curve path; fix ligpargen url; fix connection not private
#23 by htz1992213 was merged Dec 19, 2023 Loading…
5 tasks done
1
Update crawler.py
#22 by tanshendong2023 was merged Nov 16, 2023 Loading…
Fix PubchemRunner
#21 by htz1992213 was merged Nov 9, 2023 Loading…
5 tasks done
[WIP] Add secondary directory structure; add tests for conductivity
#20 by htz1992213 was merged Nov 4, 2023 Loading…
5 tasks done
1
Add a Codacy badge to README.md
#19 by codacy-badger was merged Dec 15, 2021 Loading…
version update
#18 by htz1992213 was merged Nov 13, 2021 Loading…
5 tasks
@htz1992213
Packmol: overhaul and add tests
#17 by rkingsbury was merged Nov 17, 2021 Loading…
5 tasks done
14
Overhaul forcefield parameters for ions
#15 by rkingsbury was merged Dec 14, 2021 Loading…
1 task
15
Ion params fix
#14 by htz1992213 was closed Nov 13, 2021 Loading…
1
Add ordered axis for heat map
#13 by htz1992213 was merged Jul 21, 2021 Loading…
8
[WIP] Conductivity
#10 by kdfong was merged Nov 12, 2021 Loading…
5 tasks
11
auto constructor to more easily construct an MdRun object
#8 by orionarcher was closed Jun 7, 2021 Loading…
uses MDAnalysis RDF functionality and implements RDF memoizer
#7 by orionarcher was closed May 10, 2024 Loading…
convenient functions for solvation shell selection and counting ion pairing
#6 by orionarcher was closed Jun 7, 2021 Loading…
Utility functions to be used in the auto-constructor and ion-pairing features
#5 by orionarcher was closed May 25, 2021 Loading…
2
Lint with black
#4 by rkingsbury was merged May 25, 2021 Loading…
5
Linting, docstring, and implementation cleanups
#3 by rkingsbury was merged Jun 4, 2021 Loading…
17
Auto constructor, shell functions, and several utilities
#2 by orionarcher was closed May 25, 2021 Loading…
17
functions for solvation shell manipulation
#1 by orionarcher was closed Apr 5, 2021 Loading…
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