2023-01-05 Mitchell/Wagner Check-in meeting notes

General updates

• JW – MT is working on deployment tests for bespokefit, but had one particularly weird error/inexplicable crash. Could you take a look at https://github.com/openforcefield/openff-bespokefit/pull/207#issuecomment-1353471506 and get in touch with MT?

  • JM – Alright, will do.

• Sprint planning

  • (Updated)

• JM – I’ll shepherd Shirts website PR.

  • JW – Thanks. If he doesn’t get back to you in the next day, please just update the PR and merge at your discretion.

PR/issue resolution

Discussed OFFTK PR on partial remaps and better docs around from_smiles

Todos

• (medium) Update bespokefit to work with Toolkit 0.11.0

• (high) nagl docs

• (high) Shepherd shirts website PR

• (medium) Toolkit docs cleanup

• (medium) Centralized examples (from)

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

• (medium) Centralized OpenFF “book” docs

• (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)