2021-04-21 Benchmarking for Industry Partners - Development Meeting notes

2021-04-21 Benchmarking for Industry Partners - Development Meeting notes

Date

Apr 21, 2021

Participants

  • @David Dotson

  • @Joshua Horton

  • @Jeffrey Wagner

Goals

  • Updates from team

  • Refactor wishlist

  • Schrodinger pathway

  • Torsiondrive execution

Discussion topics

Item

Presenter

Notes

Item

Presenter

Notes

Updates

 

  • DD: torsiondrive executor - haven’t swung around to this since last week

    • interest in this going into its own package?

    • JH: think scope is executors for optimization, torsiondrive

    • JW: would this be a good candidate for openff-toolkit-base?

    • Name:

      • openff-emin 2

      • openff-gopt 2 2

      • openff-qcexec 3

      • openff-qchammer 3 1

      • openff-oneshot 1

      • openff-qcrevolver

      • openff-qcshot 3

      • openff-qcwrangler 1

  • [decision]: openff-gopt

Action items

@David Dotson will create new openff-gopt module, add optimization executor
@David Dotson will add torsiondrive executor after merge of openff-benchmark#69

Decisions