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!
Action items
Simon Boothroyd will prepare PRs against a feature branch on openff-evaluator for paprika protocol components
Simon Boothroyd will prepare PR for paprika in line with openff-evaluator changes
David Dotson will finish out paprika PR, push paprika toward a release
David Dotson will provide review for paprika protocol PRs on openff-evaluator; will operate directly on those PRs as requested by Simon
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