2023-06-22 Mitchell/Wagner Check-in meeting notes

General updates

• JW – MT is offline until Monday.

Trello

(Updated)

Example centralization

• JW – Would be good if you worked on thumbnail processing and categories, and after that updated examples in Interchange and toolkit with remaining time

• JM – Some examples are duplicative (like toolkit showcase and interchange’s protein-ligand notebook)

  • JW – For now, maybe we make a category “recommended starting points” or something, and we can reduce the duplication by having just one of them be recommended.

• JW – Any faster alternative to colab/binder? Self hosting?

  • JM – Right now colab seems concretely faster than binder. Self hosting may be an improvement but it’d take some effort to implement.

• JW – Lots of people still have trouble with conda - so we may still have deployment problems

  • JM – Would be good to have like an FAQ for people having conda trouble - maybe on the openforcefield-docs installation page

  • JW – My two tips are clearing pythonpath and smashing conda.sh a lot. I can write that up.

Todo

1. (high) Centralized examples (from)

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

   2. (high) convert all examples to Sage 2.1.0

2. (medium) Toolkit docs cleanup

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

4. (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…”)

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

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

7. (low) Check main website for broken links

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