2020-08-07 QCA Submission Meeting notes

Date

07 Aug 2020

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:

Item	Presenter	Notes
QCFractal releases	Ben	A couple of large migrations mid-October targeting setting up for upcoming items Another release Dec. or Jan. with deduplication rework Targeting September for an INCOMPLETE remediation pathway would require some logic in server to create new task for an INCOMPLETE optimization record
Optimizations running	Trevor	Seeing optimizations rolling through his manager David: not sure where these are coming from; no datasets error cycling at this time
OpenFF worker docker image (MM tooling)	David	Decided we will move the QCFractal openff conda env files to an openff repo, with Dockerhub image builds, etc., since these change as the openff tooling changes and aren’t really coupled to fractal