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foyer 0.6.0

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@mattwthompson mattwthompson released this 03 May 02:50

Features

  • SMARTS strings are now parsed with lark instead of plyplus, which is no longer being developed. lark is more modern and appears to be more performant. (#224)
  • The whitelists and blacklists used in resolving atom types now use built-in sets.
  • Python 3.6 is now supported (#204)

Maintenance

  • A number of dependencies have been dropped (MDTraj: 4c0020a, plyplus: #224, oset: #231)
  • networkx is now pinned to v2.0+ to avoid using previous versions that are no longer compatible.
  • A contributor's guide has been added (#214)
  • Some issue and PR templates for GitHub have been added (#215)
  • Codecov is now used as part of the CI routine (#227)
  • Conda builds are once again done with noarch (#218)
  • Python 2.7 is not tested on Appveyor, though it is still being tested in Travis CI and is still officially supported.

Bugfixes

  • An incorrect mass in oplsaa.xml has been fixed (#236)