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0.16.0 Full API and Python 3.6

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@Lnaden Lnaden released this 26 May 23:18
  • Full feature API for setting up, running, and analyzing experiments
  • Supports new generalized MCMC moves, ThermodynamicStates, and other features from improved OpenMMTools
  • Checkpoint feature added to reduce file size, add portability to data analysis files.
  • Simulations can now alternate between phases to allow analysis even before simulations are done
  • OpenEye features compartmentalized so you don't need every OpenEye feature YANK could use to use any of them
  • Major under the hood speed ups to base code and MPI behavior, includes a full code refactor.
  • Mol2 files can now read in multi-molecule files
  • No longer uses standalone Alchemy module, uses the one built into OpenMMTools
  • Added Python 3.6 support.
  • Retired Python 3.4 support