issues
search
GOMC-WSU
/
MoSDeF-dihedral-fit
MoSDeF-dihedral-fit: A simple software package to fit dihedrals via the MoSDeF software
MIT License
3
stars
5
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
added a HC-CT-CT-HC test on butane to ensure all the duplicate angles are being calculated properly
#124
bc118
closed
4 days ago
0
bug fix for other forms of Gaussian 16 dihedral output files
#123
bc118
closed
4 days ago
0
Write xyz from gaussian coordinates bug with versions
#122
CalCraven
closed
4 days ago
6
fix readme periodic eqn typo
#121
bc118
closed
1 week ago
0
More tests on read/write utils
#120
daico007
closed
1 week ago
1
Slimed down paper and fixed some doc typos
#119
bc118
closed
1 week ago
0
Adding missing file to link in the contributing section of the docs
#118
bc118
closed
1 week ago
0
Made original lines 12-14 and 15 in the paper clearer for the reader
#117
bc118
closed
1 week ago
0
Paper updates: Added cites for all of 1st paragraph
#116
bc118
closed
1 week ago
0
Adds other ways to get FF or dihedral parameters
#115
bc118
closed
1 week ago
0
Added zeroing a dihedral example and citations to the paper
#114
bc118
closed
1 week ago
0
fixed citations on JOSS paper
#113
bc118
closed
2 weeks ago
0
Added better input tests for dihedral angle calc added all the functions with a warning
#112
bc118
closed
1 week ago
0
Added dihedral fits tests and updated/fixed build errors in the docs
#111
bc118
closed
2 weeks ago
0
[pre-commit.ci] pre-commit autoupdate
#110
pre-commit-ci[bot]
closed
1 month ago
1
added links to examples for 4 more FFs to the README file
#109
bc118
closed
1 month ago
0
added Exp6-AAD, AMBER-AA, TRAPPE-UA, Mie-UA, FF styles tests and XML …
#108
bc118
closed
1 month ago
0
Reviewer 2 request 1 changes for improved instructions on installing GOMC package
#107
CalCraven
closed
1 month ago
1
Testing exceptions
#106
daico007
closed
2 weeks ago
1
Testing exceptions
#105
daico007
closed
1 month ago
0
Add authors and emails to setup.py
#104
daico007
closed
1 month ago
0
Update LICENSE and contributing guideline
#103
daico007
closed
1 month ago
2
added Mie and Exp6 F mixing rules for non-LJ parameters in docs
#102
bc118
closed
1 month ago
1
Team checklist of JOSS reviewer requests
#101
bc118
opened
1 month ago
0
Review JOSS - BR
#100
RiesBen
opened
1 month ago
4
Suggestions : Documentation and Tests
#99
naik-aakash
closed
2 weeks ago
2
Suggestion : Tests
#98
naik-aakash
closed
6 days ago
3
Contributing / Community guidelines missing
#97
naik-aakash
closed
2 weeks ago
1
Some Citations are incorrectly referred in the markdown leading to issues in the rendered paper draft
#96
naik-aakash
closed
2 weeks ago
0
Suggestion : Add coverage badge to readme
#95
naik-aakash
opened
1 month ago
0
Any previous works?
#94
naik-aakash
opened
1 month ago
0
removed VMD from license
#93
bc118
closed
3 months ago
1
made /mosdef-dihedral-fit lowercase in docker tags
#92
bc118
closed
4 months ago
1
added text to specify the original VMD code was not used, just vmd-python
#91
bc118
closed
4 months ago
1
[pre-commit.ci] pre-commit autoupdate
#90
pre-commit-ci[bot]
closed
4 months ago
1
updated License to add VMD's license
#89
bc118
closed
4 months ago
1
added orig VMD license and updated paper to cite VMD.
#88
bc118
closed
4 months ago
1
[pre-commit.ci] pre-commit autoupdate
#87
pre-commit-ci[bot]
closed
4 months ago
1
Turn DOCKER build back on in CI.yml
#86
daico007
closed
5 months ago
1
Update pre-commit badge link
#85
daico007
closed
5 months ago
0
Add pytest as a dependancy to the next release version
#84
bc118
closed
2 weeks ago
2
fixed the locked python versions to 3.11.xxx in yml files
#83
bc118
closed
5 months ago
0
Change higher python version limitations to work on all xxx versions in 3.Y.xxx
#82
bc118
closed
5 months ago
0
Add `pytest` and `sphinx` to notes in pytest docs instructions
#81
bc118
closed
5 months ago
0
Fix module not found error in CI
#80
daico007
closed
5 months ago
0
Fix init py
#79
bc118
closed
5 months ago
0
added a new line to __init.py__.py
#78
bc118
closed
5 months ago
0
Bump to version 0.0.1
#77
bc118
closed
5 months ago
0
changed the git __init__.py file error
#76
bc118
closed
5 months ago
0
updated for v0.0.0 release
#75
bc118
closed
5 months ago
0
Next