2021_08_11 Wagner/Mitchell check in

Theme merging

• JM – SB and MT have approved, so this should be good to merge when we’re ready

• JW – Sounds good, please merge this when you’re ready

• JM – (Updated PR from master, will merge when checks pass)

Why are docs builds failing?

• Seems to be sporadically running out of memory while solving environment.

  • Maybe remove pinned deps where possible? Only hard-pinned dep is testpath, pinned in 2019 without explanation

• JM will try dropping/unpinning testpath

Big picture next steps

• JW – I need to get back to MT on a lot of stuff – Recently been dealing with a lot of fires. So he may start moving soon and start asking you for stuff. In the meantime, we can line up a bunch of toolkit to-dos so that you always have something to work on.

• JM will take back over #1001

• JW – I think, with all the new examples, there’s a lot of redundancy with lower-quality old examples. I’d really like to have nominations for which old examples can be deleted.

• Installation notes improvement suggestions:

  • JW – Don’t make people add conda-forge to their global config, instead have -c conda-forge in every command

  • JW – I’m pretty sure that update instructions don’t actually work

    • Could also mention how to do openff-forcefield updates/how they interact with toolkit versions

  • Explain difference between openff-toolkit-base, openff-toolkit, and openff-toolkit-examples

  • Under Single File Installer | Installing Openeye remove the part about waiting for approval.

  • Add something like “installing from source” from the toolkit top-level README. Can be very short, like “get these deps from this file in these verison ranges, python setup.py, go wild”

  • Possibly see if we can break up the page better into 3 parts, maybe with horizontal lines, or section numbers, or something else.

  • Recommend using miniforge instead of miniconda, but do keep -c conda-forge in individual commands

  • Create WSL2 build instructions

• Try adding auto api summary, see if we’ve irrevocably broken something with misuse of init.pys or irrgeular use of __all__