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Goals

Discussion topics

Notes

Item

Presenter

Notes

To discuss today

  • Review

    Github link macro
    linkhttps://github.com/openforcefield/openff-toolkit/pull/956

    • JW reviewed+approved

  • Review

    Github link macro
    linkhttps://github.com/openforcefield/openff-toolkit/pull/955

    • JW reviewed +approved

  • Docs theme change?

    • Red python links are jarring

    • Could incorporate openFF blue?

    • The hierarchy is listed at the top of each page in a dropdown that nobody has ever used.

    • JM – Could fork the material theme and put in better colors and fonts (eg from the openff website/branding materials)

    • JW – This could be cool, but I’m not sure that it’s worth the effort before we ave more of the examples/docs cleaned up. So let’s loop in Simon and Matt and see if they’re very positive about doing this immediately.

JW’s list of things to tell JM

  • Next we should fix the QCArchive example – Can we bring in Pavan or someone else to talk about getting molecules from QCArchive?

    • JM will study qcarchive example and try to figure out what’s going on

    • JW will contact Pavan and see if he can show off some cool things to do with QCArchive, to use as a basis for a new example

  • Look at Topology.from_openmm because it's very useful for loading things from PDB -- Could this go in an example?

  • Link to binder landing page on OFF website

  • Update examples readme with showcase



Action items

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Decisions