2020-08-17 Core Devs Meeting notes

Updates

David Hahn

• PLBenchmarks: ready for review

• Good discussions with OE folks: Chris, Gaetano, Simon, Jeff

• Some simulations with Mobley Lab

• Still thinking on how results should be stored in repository

• David is going to drive forward with some ideas on how to organize data as needed for downstream conclusions

Updates

Simon Boothroyd

• Working to get paprika merged

  • some way off in terms of what’s needed for evaluator, what’s needed for paprika

  • want to make sure Jeff’s work feels supported, so aiming to get this resolved quickly

Updates

Matt Thompson

• Prepared black PR for toolkit; then hurricane hit

  • Simon is planning to review

Updates

David Dotson

• QCArchive work; prod environments now under our control for deployment

• First MM dataset rolling through with openff, amber ff

Paprika

Simon

• Initial implementation wasn’t great

• There have been ad-hoc additions since

• Simon will create a new feature branch, with a PR per component module into that branch

  • new component branches are far along

  • there are places that he is refactoring to be broken up into more reasonably-sized workflow components

  • Once PRs are up, David review

• David will focus on getting the paprika (package) PR to merge

  • Needs docstrings, for example

  • David will focus on getting a release of paprika with this PR

Data Management

Simon + David Hahn

• Cooking up ideas for data storage, especially wrt physical measurements

• These are places where new schemas likely make a lot of sense

• DD: I would like the diagram of our pipeline expanded to include physical properties, free energies so we can then reason about how these pieces fit together at a high level

  • very excited about these next stages, and what ideas Simon and David (Hahn) are brewing!