2021-04-14 Mitchell/Wagner Check in

General coordination

• JM – Running out of disk space. Can I bill materials budget for a new hard disk?

Examples helper review

• JM – Turns out we can put nbval skip directives outside of visible text in notebooks.

• JM – Also, we can use --nbval instead of --nbval-lax to do output comparisons, and actually ensure that the notebook cells produce the same output in tests. This won’t be caught up by RDKit/OE differences because we can use more fine-grained nbval directives on a greater number of cells because now we can hide them.

• How do we keep openff-toolkit from being a dependency in examples/environment.yaml?

  • Why is it necessary to have this here?

    • In the pathway where a user has done a git clone, but has NOT installed the toolkit, they need to install it to run examples

    • In the pathway where a user has already conda-installed the toolkit from some source, they do not need to install it, and in fact are doubly safe because the example they’re copying out is bundled with their specific toolkit version

    • In the pathway where the user has a development/pip-installed version of the toolkit, this is the same as having it conda installed and they do not need to install it

• We will remove openff-toolkit from examples/environment.yml, and rename it to additional_dependencies.yaml (or something that communicates that users need to install openff-toolkit themselves)

Coming up

• JM will ping JW when the examples helper is up for review again

• Once done with examples helper, JM will begin work on revising existing examples.