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Item | Notes |
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General updates | JW – Expect OFFTK 0.14 this week, mostly API deprecations. JW – Will begin work on QCSubmit shortly after this. JW – New science team hires (Alexandra and Brent) start Monday - We should smother them with attention. I’ll try to find a way to get them to spend an hour or two with you next week (on conda setup screenshares or something). Please grab any such opportunities if you can. JM - Examples PR in Toolkit/Interchange JM - Fragmenter and QCSubmit examples have example notebooks
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Trello | |
Centralized examples | JM – Could add “which repo did this come from” to examples JM – Could add warning to experimental notebooks to say that they’re experimental JM – Trajectories don’t work JW – Could openff-docs itself hold some examples (thinking like the conformer_energies script+notebook) JM – Once I merge this, there will be no way to have a separate rendered version for subsequent PRs. Though I could think about how to set that up in a subfolder of the rendered branch or something. JW – For now, let’s try to set up the PR rendering automation in subfolders, and if that works, set up a quarterly calendar reminder to clear unused branches from the rendered page.
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To dos | (high) Centralized examples (from) (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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