2020-12-11 QCA Submission Meeting notes

Date

11 Dec 2020

Participants

• David Dotson

Goals

• New advancements

• New submissions

  • PB: Genentech OptimizationDataset (ready for review)

  • PA/JH: Protonation/tautomer state enumeration dataset (ready for review/ needs name update)

  • Hessians/wfn on CHO sandbox set

• Upcoming infrastructure improvements

  • STANDARDS-based versioning #137

  • Dataset index on qca-dataset submission #147

  • Do we need to change the index system we use for molecule submissions?

  • More targeted error cycling; what else do we need in the report for decision-making?

• Upcoming science support

  • Enforced c1 symmetry in psi4 is almost ready

• Larger advances

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

  • Benchmarking (dashboard, etc.)

Discussion topics

Action items

Decisions