Fwd: Workflow standardization in the field of computational materials science

Michael R. Crusoe

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May 30, 2025, 8:34:01 AMMay 30

to common-workflow-language

Dear CWL Community,

Forwarded below is a message from Jan Jannssen from the pyiron workflow framework. I suggest we discuss his proposal at the Monday, June 16th meeting of the CWL4HPC group:

https://docs.google.com/document/d/15k41K_TSBZg-zxZETVUD2i-0xzXjVeEbKhW6KlbrHFY/edit?tab=t.0

---------- Forwarded message ---------
From: Jan Janssen <jan...@mpie.de>
Date: Wed, May 28, 2025 at 9:25 AM
Subject: Workflow standardization in the field of computational materials science

Hi Michael,

My name is Jan, I am the lead developer of the pyiron workflow framework https://pyiron.org/ . Together with the developers from AiiDA and jobflow we developed a joint Python-based workflow definition to share workflows between these three frameworks:

Preprint: https://arxiv.org/abs/2505.20366

Repository: https://github.com/pythonworkflow

While we define our own format to exchange nodes on the level of Python functions we also added the option to export to your CWL. Currently this is achieved by serializing every input using pickle. Still we would be interested to improve the interface to the CWL. So I wanted to get in contact with you to discuss different options, like using spezial operations for Python functions, similar to the Javascript integration of the CWL.

Best,

Jan

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Michael R. Crusoe ; he/him

https://orcid.org/0000-0002-2961-9670

CWL Project Leader, Software Freedom Conservancy, Common Workflow Language project

Michael R. Crusoe

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May 30, 2025, 9:40:24 AMMay 30

to common-workflow-language

We're going to move this presentation to the CWL4HPC meeting on Monday, July 7th at 15:00 UTC

Iacopo Colonnelli

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Jun 3, 2025, 9:11:27 AMJun 3

to Michael R. Crusoe, common-workflow-language

Hi Michael,

Thank you for organizing this.

I also remember an article from the latest WORKS workshop that tried to implement a Python integration within CWL:

https://arxiv.org/html/2412.08062v1

Maybe we should try to see if it is a good starting point.

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Iacopo Colonnelli

Assistant Professor, Alpha group, Computer Science Dept., University of Torino, Italy