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General update | JM – Will be out for 3 months working for OpenFE JW – Will be out next two weeks - Scipy and Gordon. JW – Forcebalance seems to be broken by 0.14.0 release anyway due to deprecation of return_topology . When I hit a wall with QCSubmit I’ll rush a release of an 0.14.1 with the chemicalenv removal and then just try to fix all FB’s problems in one PR. JW – Working on QCSubmit updates. Getting local dev/testing env set up, seems to be some fun stuff with postgres.
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Examples caching demo | JM – Need to avoid race condition where two PRs are updating the cached outputs and they stomp on each others' folders. I’ll try to resolve this by having each rendered version have its own branch. JM – Commits to PRs don’t trigger correct RTD builds, since they take extra time to render output. so you have to go to RTD and click build on that branch again. JM – All of this is repeated in a comment on the PR as you commit.
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| JM sent examples notebook announcement in #general |
Trello | |
Issue/PR clearance | |
To dos | (high) Centralized examples (high) bespokefit protein-ligand or ligand-in-water example (high) convert all examples to Sage 2.1.0
(medium) Toolkit docs cleanup (medium) Toolkit revised user guide (+-unifying/centralizing package user guides) (medium) Come up with “milestones” for making first of three videos this year (like, “first video on covid spike protein and small molecule, filmed this day, edited in that range, etc…”) (medium) bibtex blocks for website “how to cite” page on (low) Propose policy for using GH citation machinery (low) Check main website for broken links (low) Conda env yamls for each release (automated inside of Toolkit’s single-file-installer action)
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