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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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Example for iuc10 #1

Closed jan-janssen closed 5 months ago

jan-janssen commented 5 months ago

@srmnitc This example implements the workflow from BAMresearch/NFDI4IngScientificWorkflowRequirements . This might also be relevant for the iuc10 in NFDI Matwerk.

srmnitc commented 5 months ago

I really like this, thanks a lot @jan-janssen. I think we should discuss with Tilmann in the next infra meeting or so, and think about opening a pull request.

jan-janssen commented 5 months ago

I really like this, thanks a lot @jan-janssen. I think we should discuss with Tilmann in the next infra meeting or so, and think about opening a pull request.

I feel it still needs some more iterations, in particular as we have the distinction between job classes and job objects (instances) which is something the other frameworks like snakemake do not have, resulting in them having much shorter code. So let's discuss it tomorrow in the infrastructure meeting.