Hands-on tutorial for pyiron

Jan Janssen
Los Alamos National Laboratory
  • Friday, 11 Aug 2023
  • 14:00 - 15:00 EDT
Recording not available yet

Following the overview talk on ”parameter studies for interatomic potentials using LAMMPS and pyiron”, this tutorial provides an introduction to the pyiron framework for LAMMPS users of all levels. Originally developed for ab-initio thermodynamics calculation, the pyiron framework simplifies parameter studies by automating the job- and data-management for the users to focus on the scientific complexity. Typical applications of pyiron in combination with LAMMPS range from parameter studies for existing LAMMPS input scripts, over the benchmarking of interatomic potentials in reference to density functional theory (DFT), to studying the impact of chemical complexity for complex alloys. The pyiron framework achieves this level of versatility by supporting both a file-based interface to the LAMMPS simulation code which writes input files and parses output files as well as an interactive interface based on the Python bindings for the LAMMPS library. To demonstrate the strength of pyiron for both rapid prototyping and the up-scaling of simulation protocols, the tutorial starts with an empty jupyter notebook and interactively guides the users through designing their first parameter study combining pyiron and LAMMPS. The tutorial is hosted on the mybinder public cloud infrastructure, so the audience can either follow the tutorial step by step during the demonstration or at their own speed afterwards.