OpenFreeEnergy / OpenFreeEnergy/ExampleNotebooks

To commit or not commit notebook output...

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Dominant language
Jupyter Notebook
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70
Forks
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10h 42m
Merged PRs (30d)
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Description

I do think that it is best practice to not keep the output BUT we need the output so that our docs render the output:
https://docs.openfree.energy/en/stable/tutorials/rbfe_python_tutorial.html

I think what we should do is maybe have CI do the rendering (it already does the running (at least on these notebooks https://github.com/OpenFreeEnergy/ExampleNotebooks/blob/main/.github/workflows/CI.yml#L68 we will want to make sure those are a 1-1 match of the notebooks we have in our docs))
We could have the result of running the notebooks committed on merge into main? That way it won't clutter up the PR (with each CI run you would need to pull changes) BUT I don't think that would actually help since the output would still be saved...

We could have RTD keep the output which would fix the issue of the docs not having the output BUT that means that if you clone the repo or view the repo with a web browser there still would be no output.

I am not really sure what we should do here, maybe see what OpenFF does? They have the same-ish setup for embedding notebooks in their docs.

This will probably be a bigger issue to work out BUT I think the typo fixes you have here are great 🎉 so could you include the output for now? I will turn this comment into an issue that we can use to discuss what we want to do RE: notebook output being committed.

Originally posted by @mikemhenry in https://github.com/OpenFreeEnergy/ExampleNotebooks/issues/163#issuecomment-2402982475

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  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
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Research direction

Start by comparing the notebooks used by the docs at tutorials/rbfe_python_tutorial.html with the notebook list and execution steps in .github/workflows/CI.yml from ExampleNotebooks. Review how OpenFF handles embedded notebook output, then define and document a workflow whose completed output is consistent in the repository and rendered docs.

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Assessment

Tech stack
github-actions, jupyter-notebook
Domain
build-system, documentation
Issue type
Feature
Difficulty
5/5
Estimated time
Over a week
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
25/100

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