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This adds a basic CLI tutorial. The goal is to walk the user through the process of setting up, running, and gathering results using the CLI.

Audience is people for whom this is their first experience with OpenFE, and they're not super into Python. They already know the science, however, and may know some of the tools in this space (LOMAP, etc).

This adds a basic CLI tutorial. The goal is to walk the user through the
process of setting up, running, and gathering results using the CLI.

Audience is people for whom this is their first experience with OpenFE,
and they're not super into Python. They already know the science,
however, and may know some of the tools in this space (LOMAP, etc).
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Binder 👈 Launch a binder notebook on branch OpenFreeEnergy/ExampleNotebooks/cli-tutorial-md

@dwhswenson
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I ran through the setup stage, but can't run the actual simulations (and therefore also can't gather the results). Could somebody else (@IAlibay ? @richardjgowers ? @RiesBen ?) run through this?

@richardjgowers
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@dwhswenson can this get formatted into a notebook? Currently within binder the markdown isn't rendered.

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ufff, I guess? Do you want the commands to all be runnable then? I was kind of trying to avoid that, because running a ton of simulations (or calling sbatch where it doesn't exist) kinda sucks.

@dwhswenson
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@richardjgowers : Try again.

@richardjgowers
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@dwhswenson yeah ok this is better

@richardjgowers richardjgowers merged commit d100fe6 into master Apr 18, 2023
@richardjgowers richardjgowers deleted the cli-tutorial-md branch April 18, 2023 17:07
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4 participants