2020-08-07 QCA Submission Meeting notes

Date

07 Aug 2020

Participants

• David Dotson

• Trevor Gokey

• Ben Pritchard

Goals

• QCFractal release process, server deployment

  • GHA for building OpenFF worker Docker image?

• Psi4 / QCA support for PCM-based implicit solvent?

• Update manager prod envs with MM tooling.

• Livecoding session for INCOMPLETE restarts - see how far we can get

  • want to get current datasets unstuck if we can, even if the fix is a bit dirty

• New datasets

  • First direct submission from David Cerutti

• What gaps in our current pipeline do we want to address next?

  • Submission is getting easier, but what about end-user use for:

    • fitting

    • benchmarking

    • scientific investigations

• Trawl automation issues for additional functionality:

Discussion topics

Action items

Decisions