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@hannahbaumann example zenodo data we can pull for cooking show style results https://zenodo.org/records/23072369 |
…Energy/ExampleNotebooks into feat/add_worker_based_execution
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Thanks @hannahbaumann for taking this over - the API tutorial is great! I've updated the corresonding PR at openfe so you can preview how it renders. |
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This introduction is really strong! I might make the user guide intro more similar to this when I revisit it. I'll want to write an API section for that as well.
One bit that is slightly confusing is the phrasing:
"Task-based execution moves the orchestration into openfe:"
since it might not be clear that "orchestration" = "which simulations are run in which order".
Maybe even opening with:
"When usingopenfe quickrun, you are orchestrating the campaign. You choose and execute eachTransformationin the order of your choosing.
would clarify the distinction?
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I can make it easy for them to access alchemicalNetwork_mc1_small.json" by adding a "fetch mcl1-network" command.
thoughts?
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[nit] setup_task_campaign() - adding the () makes it clearer this is a Python method, vs the CLI command.
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maybe add a note like "we recommend you prefix your warehouse and task database names with warehouse_ and tasks_ accordingly. this follows the default behavior of the CLI". just to encourage good conventions. I didn't want to be too strict at the API level, be can still recommend :)
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you'll want to use wh and task_db here, since those are the actual Python objects, as opposed to just the paths.
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suggestion: For this network, four Transformations × three units per repeat x 1 repeat per Transformation gives 12 tasks.
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accompanies the user guide in-progress at OpenFreeEnergy/openfe#2211