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pyiron-dev / NFDI4Ing_pyiron_base

Implement NFDI4Ing workflows with pyiron_base - work in progress
https://mybinder.org/v2/gh/pyiron-dev/NFDI4Ing_pyiron_base/HEAD?labpath=example.ipynb
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Create a pyiron_workflow example #2

Open samwaseda opened 7 months ago

samwaseda commented 7 months ago

Create an example for this one using pyiron_workflow

jan-janssen commented 7 months ago

I created an example based on the new creat_job_step() function introduced in https://github.com/pyiron/pyiron_base/pull/1312 which combines the job class definition the job object creation and the execution in one function call. I guess this is closer to the implementation based on snakemake: https://github.com/pyiron-dev/NFDI4Ing_pyiron_base/blob/main/job_steps.ipynb

jan-janssen commented 7 months ago

To keep everything in sync @liamhuber created a nice summary of the current state of pyiron_workflow for this kind of application https://github.com/pyiron/pyiron_workflow/issues/195