2021-02-24 Wagner/Mitchell Meeting 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.

    • Open

      

       

  • 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