2020-10-16 QCA Submission Meeting notes

Date

16 Oct 2020

Participants

• David Dotson

Goals

• New advancements

  • Compressed dataset.json handling in QCSubmit

  • Large performance improvements via multiprocessing in QCSubmit

• New submissions

  • TG: PhAlkEthOH dataset (submitted!)

  • JH: XTB methods on JACS set (submitted!)

  • DD: Jessica Maat’s Phenyl resubmission (in preparation)

  • JH: Protein Fragments Optimizations (resubmit with version bump, constraint indices 1-based)

  • DD: MM/ML on unfragmented JACS set (blocked)

  • TG: Enamine REAL subset Optimization

• Upcoming infrastructure improvements

  • STANDARDS-based versioning #137

  • Dataset index on qca-dataset submission #147

• Upcoming science support

  • Selection of TorsionDrives from a dataset by SMARTS matching

  • PCM-based implicit solvent pathway

  • ESPs and wavefunction storage

• Larger advances

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

  • Benchmarking (dashboard, etc.)

Discussion topics

Action items

Decisions