2020-05-20 Bespoke Workflow Meeting notes

JH – QCEngine updates in progress – Close to functional

JH – Blocking mode not implemented yet

Fields to require?

• DM –

  • Autogenerate date

  • Require other fields, including submitter

  • Have minimum length requirements

• JH – Add comments here: https://github.com/openforcefield/qcsubmit/issues/3 
https://github.com/openforcefield/qcsubmit/pull/7

• JC – Should we require something like a github identifier for organization

DM – Karmen and I can come up with dataset naming scheme

• Maybe something plain

JW – External search server/catalog idea. Would solve a lot of search problems.

JH – Some ability to import optimization results into OFF mols, with quality checks. That may be really helpful for implementing search server.

• Examples here:

• DM – Would be good to add SMARTS as a dataset inclusion/exclusion criteria

JC – Including ANI-2X or AIMNET would be good for comparison

Matt Thompson will work with JH to show DM how to run local MM torsiondrives

• MT will help DM set up dev build

• JH will send notebook

• JH could also show how to set up multiple workers

• DM would want to provide a new FF file