Workshop: Workflows for atomistic simulation
Atomistic simulations such as molecular dynamics or structural relaxation are used as engines that drive more complex simulation tasks, for example, the computation of phase diagrams or the search for novel materials with specific properties, etc. The workflow along the simulation chain then becomes an integral part of research and for transparent and reproducible results. At this workshop leading international researchers will give an introduction to simulations and workflows. In the afternoons hands-on tutorials using pyiron will enable the participants to set up their own simulation tasks and workflows.