ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Platform Material Digital: workflow management via pyiron

Date: 17.02.2021
Time: 1:30 pm
Place: Online Meeting

Muhammad Hassani, Max-Planck Institut für Eisenforschung, Düsseldorf, Germany

Pyiron is known as an integrated development environment (IDE) for computational material science, though its capabilities has grown beyond a development environment. It includes various workflow management components, upon which Platform Material Digital (PMD) offers industrial and academic partners a reliable medium to share their workflows with. As an abstract view, pyiron encapsulates each simulation/analysis process as pieces of a puzzle into a master project, which makes it suitable for a wide-variety of material science workflows, like high throughput studies. Furthermore, the reproducibility of the workflows is ensured as pyiron keeps track of all the small details of the workflows. While earlier pyiron has been used mostly to manage workflows associated with atomistic simulations, it supports now a larger range of simulation and analysis tools. In this talk, I will present pyiron workflows linking different simulation methods such as molecular dynamics, phase-field and finite element methods. To picture better the various application of pyiron, these exemples are followed by an experimental workflow. At last but not least, the potential of pyiron to integrate new simulation classes, using available opensource software, will be discussed.

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