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Releases: GOMC-WSU/MoSDeF-dihedral-fit

MoSDeF-dihedral-fit 0.1.13

06 Dec 11:18
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What's Changed

JOSS paper changes requested by editor to the paper

  • Additional editor suggestions added to paper on the equations by @bc118 in #140

Full Changelog: 0.1.12...0.1.13

MoSDeF-dihedral-fit 0.1.12

04 Dec 00:00
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What's Changed

Changes to JOSS paper

  • Added References title and fixed one reference for the JOSS paper. by @bc118 in #139

Full Changelog: 0.1.11...0.1.12

MoSDeF-dihedral-fit 0.1.11

03 Dec 12:45
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What's Changed

JOSS paper comments/suggestions

  • Removed duplicate citation for JOSS publication by @bc118 in #138

Full Changelog: 0.1.10...0.1.11

MoSDeF-dihedral-fit 0.1.10

01 Dec 22:04
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Full Changelog: 0.1.9...0.1.10

Changed so conda forge picks it up

MoSDeF-dihedral-fit 0.1.8

30 Nov 18:18
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What's Changed

JOSS paper edits

  • Added some suggestions or clarifications that the editor suggested. by @bc118 in #137

Full Changelog: 0.1.7...0.1.8

MoSDeF-dihedral-fit 0.1.7

13 Nov 01:52
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MoSDeF-dihedral-fit 0.1.6

12 Nov 22:55
0315f42
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Fixed release name

MoSDeF-dihedral-fit 0.1.2

27 Oct 11:40
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What's Changed

Bug fixes

  • bug fix - randomly outputing misordered coord files by @bc118 in #132

Changelog

Full Changelog: 0.1.1...0.1.2

0.1.1

13 Oct 15:55
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What's Changed

Removed Contributor's status as equal contributor as was an oversight.

  • removed equal contributor for 1st Author on paper by @bc118 in #131. Removed person as an equal contributor here as it was an somehow left in from the original template. Also, no one caught it as it the Authors are somehow not printed on the PDF when using Pandoc. Removed this person as an equal contributor here as it was an somehow left in from the original template. Also, no one caught it as it the Authors are somehow not printed on the PDF when using Pandoc.

Full Changelog: 0.1.0...0.1.1

MoSDeF-dihedral-fit 0.1.0

10 Oct 16:12
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What's Changed

Features 

  • added Mie and Exp6 F mixing rules for non-LJ parameters in docs by @bc118 in #102
  • added Exp6-AAD, AMBER-AA, TRAPPE-UA, Mie-UA, FF styles tests and XML … by @bc118 in #108
  • added links to examples for 4 more FFs to the README file by @bc118 in #109
  • Reviewer 2 request 1 changes for improved instructions on installing GOMC package by @CalCraven in #107
  • Update LICENSE and contributing guideline by @daico007 in #103
  • Adds other ways to get FF or dihedral parameters by @bc118 in #115
  • Added better input tests for dihedral angle calc added all the functions with a warning by @bc118 in #112
  • More tests on read/write utils by @daico007 in #120
  • Testing exceptions by @daico007 in #106

Bug fixes

  • Added dihedral fits tests and updated/fixed build errors in the docs by @bc118 in #111
  • bug fix for other forms of Gaussian 16 dihedral output files by @bc118 in #123
  • added a HC-CT-CT-HC test on butane to ensure all the duplicate angles are being calculated properly by @bc118 in #124
  • fix unit tests by @bc118 in #126
  • fix unit tests by @bc118 in #126

Maintenance 

  • fixed the locked python versions to 3.11.xxx in yml files by @bc118 in #83
  • Update pre-commit badge link by @daico007 in #85
  • Turn DOCKER build back on in CI.yml by @daico007 in #86
  • added orig VMD license and updated paper to cite VMD. by @bc118 in #88
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #87
  • updated License to add VMD's license by @bc118 in #89
  • added text to specify the original VMD code was not used, just vmd-python by @bc118 in #91
  • made /mosdef-dihedral-fit lowercase in docker tags by @bc118 in #92
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #90
  • removed VMD from license by @bc118 in #93
  • Add authors and emails to setup.py by @daico007 in #104
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #110
  • fixed citations on JOSS paper by @bc118 in #113
  • Paper updates: Added cites for all of 1st paragraph by @bc118 in #116
  • Made original lines 12-14 and 15 in the paper clearer for the reader by @bc118 in #117
  • Slimed down paper and fixed some doc typos by @bc118 in #119
  • fix readme periodic eqn typo by @bc118 in #121
  • Slimed down paper and fixed some doc typos by @bc118 in #119
  • fix readme periodic eqn typo by @bc118 in #121
  • Remove line 74, revise line 72 by @jpotoff in #127
  • changed paper date and fixed a few typos. by @bc118 in #128
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #129
  • Changed the wording on periodic form for CHARMM and equation math coverage. by @bc118 in #130
    Full Changelog: 0.0.3...0.1.0