PR #888 / Examples helper |
Main issues: Examples aren’t packaged at all in the openff-toolkit conda package! Examples are outside the current package tree so they can’t be imported 4 examples aren’t being tested currently because they require additional deps CI testing goes slowly because it does unit tests and examples serially Users can’t easily access our examples
Possible solutions Take progress from this PR to loop in the 4 additional examples to CI Use resource manager to give access Make examples live in their own package within openff-toolkit repo (openff/toolkit/examples), package separately on conda-forge Have separate example environments / additional deps specifications in each example subfolder
Decisions: We could rename examples to openff-toolkit-examples, and leave it at the top level. This locks us into the “separate package” approach JW – I’m partial to this, just because then we don’t have to distribute examples with the minimal/base package JM – Agree JW – Any advantage to sending it down to openff/toolkit-examples?
We could move examples to openff/toolkit/examples and leave a relative link in its place. This locks us into the “same package” approach We will try distributing the data package as a standalone conda package. If this is crazy easy, then we will consider actually releasing it. Otherwise JM will focus on docs/examples content.
Next tasks Open one or more PRs to resolve the following: Look into building examples package on conda-forge, but don’t try too hard Work on refactoring/rewording existing examples. Possibly incorporating parts of “toolkit showcase” to end up with an example that does a protein-ligand simulation on binder.
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