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changes.mady.by.user Josh Mitchell

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changes.mady.by.user Jeffrey Wagner

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Discussion topics

Item

Notes

General Updates

  • JW — Haven’t heard anything back about BespokeFit-2.1 - no news is likely good news (smile)

  • JW — Drafting May event schedule. Reserving 20-30 mins for you. I’d default to asking you to talk about bespokefit, but do you have additional topics you’d like to bring up? Maybe centralized docs or updated examples?

    • (after discussion, decided to combine infrastructure time block into a single talk)

  • JW — Chatted with MForster this morning. Very impressive background and plans, I think we’re well aligned.

    • JM – He helped me figure out what the new user experience was. He sent me a good writeup on the new user experience, highlighting how hard it was to go from openforcefield.org to the toolkit showcase. And how many assumptions we make about conda usage and github familiarity.

  • JW — Officially make you code owner for openff-docs?

  • JM - openforcefield.org PR https://github.com/openforcefield/openforcefield.org/pull/457

    • JW – Approved, opened #458 for a rendering issue

  • JM - https://openforcefield.org/software/ is out of date - Recommended course of action is to point instead to https://docs.openforcefield.org/#projects

    • JW – Mobley is website owner - I’ll offer this to him and see if he’s receptive.

Update Trello

(Done)

To dos

  1. (high) Getting bespoke tests green

  2. (medium) BespokeFit 0.2.1 (or some sort of release that works with OFFTK >=0.11)

  3. (medium) Centralized OpenFF “book” docs

  4. (medium) Centralized examples (from)

    1. (high) bespokefit protein-ligand or ligand-in-water example

  5. (medium) Toolkit docs cleanup

  6. (medium) Toolkit revised user guide (+-unifying/centralizing package user guides)

  7. (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…”)

  8. (medium) bibtex blocks for website “how to cite” page on

  9. (low) Propose policy for using GH citation machinery

  10. (low) Check main website for broken links

  11. (low) Conda env yamls for each release (automated inside of Toolkit’s single-file-installer action)

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