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Published October 11, 2019 | Version 0.7.0
Software Open

mosdef-hub/foyer: Foyer 0.7.0

Authors/Creators

  • 1. Myriad Genetics
  • 2. Vanderbilt University
  • 3. Vanderbilt University, ISIS
  • 4. University of Michigan
  • 5. NextMove Software

Description

Breaking Change

Officially drop Python 2.7 (#257)

Feature
  • Add workaround function for applying nbfixes (#268)
  • Store atomtyping results in a dict instead of the topology (#249)
  • Add overrides term to xml_writer (#254)
  • Remove undefined atom types from SMARTS string in xml_writer (#255)
Bug fix
  • Change OS oxygen atoms in silica.mol2 file to O (#260)
Maintenance
  • Use vector graphics for gitter badge on the README.md (#248)
  • Update links for COMMAT paper (#251)
  • Enforce deletion of temporary XML files (#252)
  • Update links in README.md (#253)
  • Improve documentation of various Foyer classes and functions (#261, #263, #266)
  • Remove duplicate docs files (#270)
  • Add some pytest skips for has_mbuild = False (#272)

Files

mosdef-hub/foyer-0.7.0.zip

Files (649.3 kB)

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md5:c6364eab6036992ab8a8ab88d7203cff
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Additional details

Related works

Is supplement to
https://github.com/mosdef-hub/foyer/tree/0.7.0 (URL)