WEB Transforming complex simulation protocols into reusable workflows for rapid prototyping with SimStackTuesday (22.09.2020) 15:55 - 16:10 M: Modelling and Simulation 2 Part of:
The simulation of material properties is an essential component in designing new materials and the establishment of a digital twin of any given system. In many cases simulation protocols require the use of various complex and highly specialized simulation codes as well as custom scripts for data preparation and analysis. While the development of new simulation protocols requires expert knowledge, an understanding of the physical/chemical concepts and knowledge of a few key parameters typically suffices to transfer an established protocol or substep of the protocol to a slightly different problem or material. However, this transfer is often not accounted for during the development phase. Here we present our efforts in adapting workflow technology using SimStack in order to improve reusability, reproducibility, and transferability of simulation protocols and techniques as well as the associated challenges and opportunities. SimStack is a workflow framework that facilitates the efficient implementation, adoption and execution of complex and extensive simulation workflows and enables fast uptake of modeling codes. It is one of the leading technologies in the efforts to digitize material science within the “Platform Material Digital” initiative (material-digital.de) and enables the rendering of complex modeling solutions into easy-to-use, scalable software products with a highly flexible drag-and-drop environment. Furthermore it reduces time-consuming workflow setup and execution by automated submission of the individual task to remote computational resources.