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MM: Fachverband Metall- und Materialphysik
MM 9: Poster
MM 9.63: Poster
Montag, 17. März 2025, 18:30–20:30, P1
pyiron - Automated Workflows for Materials Science — •Jan Janssen1, Marvin Poul1, Sarath Menon1, Tilmann Hickel2, and Joerg Neugebauer1 — 1MPI for Sustainable Materials, Düsseldorf, Germany — 2BAM Federal Institute for Materials Research and Testing, Berlin, Germany
The pyiron framework, originally developed for atomistic simulations in the field of materials science, has recently been extended beyond the atomistic scale to enable data-driven materials design on all scales and including experiments. As a central interface for materials acceleration platforms (MAP), pyiron couples simulation methods ranging from ab-initio methods of the electronic scale, to the atomistic scale of machine-learned interatomic potentials and up to the continuum scale of crystal plasticity modelling with interfaces for experimental equipment and machine learning.
On our poster, we give a brief overview of the recent developments in the pyiron project and highlight a series of materials science applications. These range from pyiron_workflow, our redesigned graph-based workflow engine, to executorlib for up-scaling workflows for high-performance computing (HPC) and the python workflow definition, a joined standard developed in collaboration with AiiDA and jobflow, the workflow engine of the materials project. At the same time, the poster will provide an opportunity to meet the pyiron developers and discuss ideas and future applications.
Read more about pyiron on our website: https://pyiron.org
Keywords: pyiron; Atomistic Simulation; Workflow; High-Performance Computing