2022-01-19 Mitchell/Wagner check-in

General Updates

• JW – Nice blog post!

• JW – Also thanks for making this doc ahead of our meeting

• JW – OFFTK #1176 - Can you vouch for bot and are you able to enable CI? Happy to let you approve and merge if you have permissions

  • JM – I have those permissions

• PR reviews

  • Approved pending small changes

  •  

To-dos

1. (high) Bespokefit users guide (in progress)

2. (high) QCSubmit users guide

3. (high) ELF10 COOH conformer rotation issue

4. (medium) Spec migration PR part 2

5. (medium) One-stop shop for constraints explanation

6. (medium) Review+approve+merge OFFTK #1176

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. (low) Check main website for broken links

9. (low) migrate docs to be under http://openforcefield.org domain (openforcefield/status would be base project repo)

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