Workflow interoperability for workflows in materials science

Publication:

• J. Janssen, J. George, J. Geiger, M. Bercx, X. Wang, C. Ertural, J. Schaarschmidt, A.M. Ganose, G. Pizzi, T. Hickel and J. Neugebauer. A python workflow definition for computational materials design. Digital Discovery, 2025

Supported workflow engines:

• aiida-workgraph
• jobflow
• pyiron_base

The main components of the Python Workflow Definition are:

• Documentation 📚
• Python Package 📦
• Template Repository 🚚

The Python Workflow Definition is demonstrated on three example workflows:

• example-workflow
• NFDI4Ing-workflow
• quantum-espresso-bulk-modulus-workflow