AiiDA-WorkGraph: a flexible and efficient workflow management framework for computational research

by Dr Xing Wang (PSI/LMS)

Wednesday 19 Mar 2025, 15:00 → 16:00 Europe/Zurich

OVGA/200

AiiDA is a powerful platform for managing computational workflows, providing: data provenance, high throughput and remote execution. However, AiiDA’s existing workflow engine, WorkChain, demands advanced Python knowledge and lacks flexibility for a broad range of use cases. In this talk, I will introduce AiiDA-WorkGraph, a new approach to workflow design and management that enhances flexibility and usability. AiiDA-WorkGraph offers:

• Node-based workflow design for intuitive and modular workflow construction
• Greater adaptability to diverse research needs
• A user-friendly GUI for streamlined workflow creation and execution

I will guide you through the core concepts behind AiiDA-WorkGraph, its implementation, and a live demonstration of the GUI. Most importantly, you will learn how to build and manage your own workflows effortlessly—without deep programming expertise.