via Teams

Workshop Program

Date: 11.02.2026
Time: 09:00 – 15:00

General Information:

This first session focuses on FAIR workflows in materials science, with an emphasis on the workflow management systems supported by PMD. These systems provide frameworks for combining different software tools, as required for computational workflows, the steering of experimental processes, and data transformation workflows.

Block 1 - 9:00 - 9:45 Uhr - Introduction into Workflows

The workshop begins with an introduction to workflows, followed by an overview of the concepts that make them findable, accessible, interoperable, and reusable.

Block 2 - 9:45 - 11:00 Uhr - Workflows of the PMD

In the second part, the practical workflow services operated by PMD will be discussed, including pyiron and SimStack. Particular emphasis will be placed on the interplay between workflows and ontology developments within PMD as well as the workflow store..

Block 3 - 13:00 - 15:00 Uhr Hands-on-Intro pyiron

In the afternoon, the workflow management system pyiron will be explained in a hands-on session featuring specific use cases from atomistic simulations, continuum-scale simulations, and experimental applications.

There will be ample time for questions.

Prerequesits (not mandatory):

To familiarize yourself with pyiron the corresponding website and documentations can be browsed.

This introduction into WfMS will be completed by a Hands-on Intro into SimStack later in February or March. A separate event will be created as soon as a date is set.