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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.
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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.
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Examples package+helper | 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.
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