Jörg Neugebauer

L. Huber, J. Janssen

Max-Planck-Institut für Eisenforschung, Düsseldorf, Germany

Future directions in the development of pyiron

The pyiron platform (https://pyiron.org/) has seen in the last decade an enormous development, making it a reliable and robust platform to implement advanced workflows in materials science computations and upscaling them from interactive Jupyter notebooks to exascale computers. While pyiron was originally designed as a single monolithic platform the huge number of added tools and functionality make its further development challenging. In the talk, we will highlight two recent developments: First, IronFlow as visual programming language and intuitive graphical user interface (GUI). The second direction goes into the development of a workflow language (pyiron_workflow) that is specifically designed for constructing FAIR (Findable, Accessible, Interoperable, and Reusable) workflows.