Colab support

[jaketanderson]

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This adds a script paprika_colab_init.ipynb that can be called from a colab notebook to initialize a tutorial. I modeled it after openff-evaluator's colab tutorials.

I didn't change any of the tutorial notebooks, so to make them colab accessible they will need to have this included in the top of the notebooks: !wget <link to raw paprika_colab_init.ipynb> %run paprika_colab_init.ipynb

Also worth noting that the first tutorial still has to be run before any of the others due to the tleap setup of the topologies, etc. For colab, maybe the best solution would be to run the tleap setup in every tutorial? Or maybe try to include the tleap setup in paprika_colab_init.ipynb?

[codecov-commenter]

Codecov Report

Merging #174 (c302dfe) into master (5376f44) will not change coverage. The diff coverage is n/a.

[slochower]

@jaketanderson are you still working on this?

[jaketanderson]

Not actively, I got caught up in work for a summer program. If this is something anyone wants to use feel free to adapt it, otherwise you can close this.

[slochower]

Thoughts @jeff231li?

[jeff231li]

I'll work with @jaketanderson to get this over the finish line.

[slochower]

Sounds good. And @jaketanderson, don't forget to add yourself to the README as a contributor.

[j-wags]

I got burned by colab a few weeks ago - Colab is hard-pinned to Python 3.7, but that's past end-of-life for many foundational conda-forge packages like numpy. OpenFF Toolkit 0.11.0 will also only support Python>=3.8. So a colab-based standup here will be using out-of-date packages from day 1 :-(

So maybe you'd consider using Binder instead? It's not constrained to a particular python version. Here's an example gist that I use to stand up a binder instance.