GOMC-WSU MoSDeF-dihedral-fit issues

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

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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