2021-05-12 Wagner/Mitchell Check in

Docker image creation

• JW – Every GH secret is a liability for us. So I’d like to get all the secrets off the openff-toolkit repo. So it’d be great if we could put this on the openff-status repo.

• JW approved PR, pending removal of docker stuff.

• JM won’t aim to make docker instructions/cached images – Instead we’ll wait until we have access to a experienced docker user for more info on best practices+sustainability.

Toolkit showcase

• Reviewed. Pending JW’s comments, JM is clear to approve+merge.

• For changing FFs, revising manipulate_parameters and the former second half of the showcase will be good for showing how to change parameters within the conventional functional form. And Simon’s smirnoff-plugins repo is a good example of how to implement totally different types of parameters.

Examples package+helper

Toolkit PR

• JW – Toolkit PR looks good. We can go with either version

  • JM – I’d prefer the second commit (slightly longer) version with some command line arguments

• JW – Approved toolkit PR

Feedstock PR

• JW – This looks great as well. We should revert the SHA and tarball url to ensure we don’t forget to point it back at the release URL

• (General) – The PR still runs tests by attempting to build a package, so we should hold off merging this until we’re ready to make the next release. Jeff has updated the release checklist with this instruction.