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2022_02_10 Mitchell/Wagner check in

2022_02_10 Mitchell/Wagner check in

Participants

 

  • @Josh Mitchell

  • @Jeffrey Wagner

Discussion topics

Item

Notes

Item

Notes

General updates/discussion

Trello update

(Updated)

Synchronous work

  • JW – Steps to initiate contact with Swope

    • JW – It’d be helpful to have the docs PR merged, bespokefit on conda-forge (MT working on this), and a discussion with JW, SB, and BSwope on the project scope, before committing JM to this.

    • JM – Should we delay the conda-forge release until we have docs ready?

      • JW – No, c-f recipe approval takes an unknown amount of time, so we want to get that going ASAP. Once we have the recipe approved then subsequent release will be easier

      • JM – One hesitation is that then we’ll forever have a blank version of the docs in the RTD history

      • JW – That’s unfortunate, but acceptable

    • JW – I’ll plan on not having you get in contact with BSwope until the above items are resolved, but if there are time constraints and we need you to work with him sooner I’ll help clear up uncertainty about how to deploy software/work with him

  • JM – “Desire paths” PR ready for review

    • (MT posted some issues relating to slowdowns/timings due to more things getting pulled into imports, JM and JW discussed. It’s not clear that the slowdowns will affect real use cases. JM will write to MT to discuss)

  • JW – I’m adding molecule/hierarchy conversion details to the docs, will ask you to review during alpha or rc period.

Todos

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

  2. (high) QCSubmit users guide (in progress)

  3. (high) ELF10 COOH conformer rotation issue (in progress)

  4. (medium) Toolkit API desire paths

  5. (medium) Toolkit docs cleanup

  6. (medium) Toolkit revised user guide

  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) “How to cite” section on website (do not start, pending feedback)

  9. (low) Check main website for broken links

  10. (low) migrate docs to be under http://openforcefield.orgdomain (openforcefield/status would be base project repo)

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

Action items

 

Decisions