2021-04-09 QCA Submission Meeting notes

Date

09 Apr 2021

Participants

• David Dotson

Goals

• Highest priority

  • OpenFF Industry Benchmark Season 1 (Horton)

  • High-priority datasets status update

• New advancements

• New submissions

  • Genentech set 3, torsiondrives (Pavan)

  • 1st round Gen 3 torsiondrive dataset (Hyesu)

• Upcoming infrastructure improvements

  • STANDARDSv3 submission machinery in QCSubmit

  • STANDARDSv3 submission machinery in qca-dataset-submission

  • Multiple PR templates

    • New submission

    • Compute expansion

    • Infrastructure modification

  • README cleanup

  • INDEX status update automation

  • Compute expansion rework - considering how to improve it

• Upcoming science support

• Larger advances

  • Automated FF coverage gap identification, torsion prioritization, submission generation

  • Benchmarking (dashboard, etc.)

Discussion topics

Action items

Decisions