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v0.0.3 - Support multiobjective optimization, hybrid GGA XC, OSX

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@WardLT WardLT released this 21 Aug 12:46
· 28 commits to main since this release

What's Changed

  • Add BOTorch Support by @WardLT in #75
  • Skip appropriate sections from coverage by @WardLT in #76
  • Add support for multi-objective optimization by @WardLT in #77
  • Add EHVI, our first multi-objective selector by @WardLT in #78
  • Add MOPAC by @WardLT in #83
  • Add support for OSX by @WardLT in #84
  • Add a starter which picks structurally-distinct molecules by @WardLT in #85
  • Add support for B3LYP and other XC by @WardLT in #81

New Contributor

  • @mbae26: Added the KMeansStarter class

Full Changelog: v0.0.2...v0.0.3