2021-02-11 Wagner Mitchell Meeting notes

Organizational stuff

• Any questions about slack/confluence/gsuite?

• Zoom can be billed to materials budget.

  • Karmen – “Actually, I didn't include in his SoW because there was no clear decision whether to do it, but it got preemptively approved by the governing board. So, he can include any future materials cost into his next invoice (he's invoicing quarterly) up to $2.5k.”

Select a good initial task

• First task –

• Probably the best first major-ish task – Take “Toolkit Showcase” PR over the finish line

• Also possible: Update all examples to use openff-1.3.0 (regenerating notebook output), figure out how to ensure they stay up to date, clarify when to use _unconstrained

  • If “force field” naming PR wraps up quickly and you’re waiting on Jeff, consider getting started on this

  • Could make a CI bot to run nightly and complain if force fields used in examples are out of date

• Other possibilities:

  • examples label https://github.com/openforcefield/openff-toolkit/issues?q=is%3Aopen+is%3Aissue+label%3Aexamples

  • documentation label https://github.com/openforcefield/openff-toolkit/issues?q=is%3Aopen+is%3Aissue+label%3Adocumentation

  • Opening new issues for things that are unclear?

Identify best communication channels/practices

• Making a development environment (a conda environment where all the dependencies are installed, but you can modify the source code of the OpenFF toolkit)

  • Detailed instructions here: https://open-forcefield-toolkit.readthedocs.io/en/latest/developing.html#setting-up-a-development-environment

• Get documentation compilation dependencies

  • They can be found in this yaml file:

  • Installation will look something like running conda install -c conda-forge sphinx … and then pip install m2r2

• Compile docs

  • cd docs

  • make html

  • In a web browser, navigate to, eg file:///Users/jeffreywagner/projects/OpenForceField/openforcefield/docs/_build/html/index.html

• Make a branch (not fork!) of openff-toolkit

• Do work on the branch, push whenever you like

• When you’re getting close to done, open a PR beginning with [WIP] (work in progress)

• When PR is ready for review, remove [WIP], assign Jeff as a reviewer, ping Jeff on slack

• Jeff will review, add comments as (blocking) or (non blocking). If there’s just a few (blocking), Jeff will approve it for merge immediately, but please don’t merge until after those issues are resolved,

• If there are blockers that you disagree with, feel free to start a discussion, because Jeff is frequently wrong and will just dismiss them.

• If there are lots of- or serious blockers, Jeff will request changes. Once those are resolved, ping him on slack to have him review again.

• For non-blocking comments, fixing them is optional before merge. Frequently the conversation goes like “yes, that’s a good idea but it’s beyond the scope of this PR. I’ll open an issue for it”

• Once approved and blockers are resolved, the person who opened the PR gets to press merge.