2021-02-24 Wagner/Mitchell Meeting notes

Date

Feb 24, 2021

Participants

  • @Jeffrey Wagner

  • @Josh Mitchell

Discussion topics

Item

Notes

Item

Notes

Recap of previous week

  • JW – The two PRs this past week were great. I’ve just approved both.

Next tasks

  • New

    • JM – We can make ReadTheDocs be a check mark in CI. Some complication around deeply entrenched current errors/warnings that we can’t resolve. But in general this will keep people from merging PRs that break docs.

    • Where the put the virtualsites novel? This is very useful information for people developing a force field, but not casual users. It’s not clear where in our docs this should go. https://open-forcefield-toolkit.readthedocs.io/en/0.9.0/releasehistory.html#virtual-sites

    • (Feel free to use this as an opportunity to learn Docker)

    • Where should we communicate that AM1BCC charging (and AM1-Wiberg bond order calculation) intentionally ignore user-provided conformers unless an override is provided? This is a common misconception/point of confusion among our users.

  • Previous

    • Try converting a few pages of docs to mkdocs – Provide a proof of concept for JW, that we could bring forward to the other core developers if it looks promising.

      •  

    • Add ChargeIncrementModelHandler to https://open-forcefield-toolkit.readthedocs.io/en/0.8.3/typing.html (not specifically this version of the docs, but the current latest should have it)

    • https://github.com/openforcefield/openff-toolkit/issues/844

Action items

Decisions