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HouGroup
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mdgo
A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
https://mdgo.readthedocs.io/
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upgrade lint and test checks
#25
htz1992213
closed
9 months ago
0
Add LigpargenRunner
#24
Brunoo-LBC
opened
10 months ago
0
Fix residence time save curve path; fix ligpargen url; fix connection not private
#23
htz1992213
closed
11 months ago
0
Update crawler.py
#22
tanshendong2023
closed
1 year ago
0
Fix PubchemRunner
#21
htz1992213
closed
1 year ago
0
[WIP] Add secondary directory structure; add tests for conductivity
#20
htz1992213
closed
1 year ago
1
Add a Codacy badge to README.md
#19
codacy-badger
closed
2 years ago
0
version update
#18
htz1992213
closed
3 years ago
0
Packmol: overhaul and add tests
#17
rkingsbury
closed
3 years ago
9
Feature request: `step` kwarg for residence time related functions
#16
rkingsbury
opened
3 years ago
0
Overhaul forcefield parameters for ions
#15
rkingsbury
closed
2 years ago
10
Ion params fix
#14
htz1992213
closed
3 years ago
1
Add ordered axis for heat map
#13
htz1992213
closed
3 years ago
2
Conversion of LJ parameters for ions
#12
rkingsbury
opened
3 years ago
7
CombinedData vs. LammpsData.from_file causes MDRun.init to fail
#11
rkingsbury
closed
3 years ago
4
[WIP] Conductivity
#10
kdfong
closed
3 years ago
3
python support < 3.8
#9
htz1992213
closed
3 years ago
1
auto constructor to more easily construct an MdRun object
#8
orionarcher
closed
3 years ago
0
uses MDAnalysis RDF functionality and implements RDF memoizer
#7
orionarcher
closed
6 months ago
0
convenient functions for solvation shell selection and counting ion pairing
#6
orionarcher
closed
3 years ago
0
Utility functions to be used in the auto-constructor and ion-pairing features
#5
orionarcher
closed
3 years ago
2
Lint with black
#4
rkingsbury
closed
3 years ago
4
Linting, docstring, and implementation cleanups
#3
rkingsbury
closed
3 years ago
3
Auto constructor, shell functions, and several utilities
#2
orionarcher
closed
3 years ago
1
functions for solvation shell manipulation
#1
orionarcher
closed
3 years ago
0