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

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issues

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Removed duplicate citation for JOSS publication

#138 bc118 closed 10 hours ago
0
Added some suggestions or clarifications that the editor suggested.

#137 bc118 closed 3 days ago
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Update affiliation

#136 daico007 closed 3 weeks ago
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added the gmso and ff-utils zenodo DOIs

#135 bc118 closed 3 weeks ago
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Need to lock GSD at gsd =3.3.2 until it is compatible (and others) with NumPy=>2.x

#134 bc118 closed 1 month ago
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GSD gsd >=3.3.2 only compatible with NumPy=>2.x

#133 bc118 closed 1 month ago
1
bug fix - randomly outputing misordered coord files

#132 bc118 closed 1 month ago
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removed equal contributor for 1st Author on paper

#131 bc118 closed 1 month ago
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Changed the wording on periodic form for CHARMM and equation math coverage.

#130 bc118 closed 1 month ago
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[pre-commit.ci] pre-commit autoupdate

#129 pre-commit-ci[bot] closed 1 month ago
1
changed paper date and fixed a few typos.

#128 bc118 closed 1 month ago
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Remove line 74, revise line 72

#127 jpotoff closed 1 month ago
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fix unit tests

#126 bc118 closed 2 months ago
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changed CI.yml

#125 bc118 closed 2 months ago
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added a HC-CT-CT-HC test on butane to ensure all the duplicate angles are being calculated properly

#124 bc118 closed 3 months ago
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bug fix for other forms of Gaussian 16 dihedral output files

#123 bc118 closed 3 months ago
0
Write xyz from gaussian coordinates bug with versions

#122 CalCraven closed 3 months ago
6
fix readme periodic eqn typo

#121 bc118 closed 3 months ago
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More tests on read/write utils

#120 daico007 closed 3 months ago
1
Slimed down paper and fixed some doc typos

#119 bc118 closed 3 months ago
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Adding missing file to link in the contributing section of the docs

#118 bc118 closed 3 months ago
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Made original lines 12-14 and 15 in the paper clearer for the reader

#117 bc118 closed 3 months ago
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Paper updates: Added cites for all of 1st paragraph

#116 bc118 closed 3 months ago
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Adds other ways to get FF or dihedral parameters

#115 bc118 closed 3 months ago
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Added zeroing a dihedral example and citations to the paper

#114 bc118 closed 3 months ago
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fixed citations on JOSS paper

#113 bc118 closed 3 months ago
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Added better input tests for dihedral angle calc added all the functions with a warning

#112 bc118 closed 3 months ago
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Added dihedral fits tests and updated/fixed build errors in the docs

#111 bc118 closed 3 months ago
0
[pre-commit.ci] pre-commit autoupdate

#110 pre-commit-ci[bot] closed 3 months ago
1
added links to examples for 4 more FFs to the README file

#109 bc118 closed 4 months ago
0
added Exp6-AAD, AMBER-AA, TRAPPE-UA, Mie-UA, FF styles tests and XML …

#108 bc118 closed 4 months ago
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Reviewer 2 request 1 changes for improved instructions on installing GOMC package

#107 CalCraven closed 3 months ago
1
Testing exceptions

#106 daico007 closed 3 months ago
1
Testing exceptions

#105 daico007 closed 4 months ago
0
Add authors and emails to setup.py

#104 daico007 closed 3 months ago
0
Update LICENSE and contributing guideline

#103 daico007 closed 3 months ago
2
added Mie and Exp6 F mixing rules for non-LJ parameters in docs

#102 bc118 closed 4 months ago
1
Team checklist of JOSS reviewer requests

#101 bc118 closed 1 month ago
1
Review JOSS - BR

#100 RiesBen closed 1 month ago
6
Suggestions : Documentation and Tests

#99 naik-aakash closed 3 months ago
2
Suggestion : Tests

#98 naik-aakash closed 3 months ago
3
Contributing / Community guidelines missing

#97 naik-aakash closed 3 months ago
1
Some Citations are incorrectly referred in the markdown leading to issues in the rendered paper draft

#96 naik-aakash closed 3 months ago
0
Suggestion : Add coverage badge to readme

#95 naik-aakash closed 1 month ago
1
Any previous works?

#94 naik-aakash closed 1 month ago
6
removed VMD from license

#93 bc118 closed 6 months ago
1
made /mosdef-dihedral-fit lowercase in docker tags

#92 bc118 closed 7 months ago
1
added text to specify the original VMD code was not used, just vmd-python

#91 bc118 closed 7 months ago
1
[pre-commit.ci] pre-commit autoupdate

#90 pre-commit-ci[bot] closed 7 months ago
1
updated License to add VMD's license

#89 bc118 closed 7 months ago
1