SimStack: An Intuitive Workflow Framework

Establishing a fundamental understanding of the nature materials via computational simulation approaches requires knowledge from different areas, including physics, science, chemistry, mechanical engineering, mathematics, and computer science. Accurate modeling characteristics particular system usually involves multiple scales therefore combination methods various fields into custom-tailored workflows. The typical approach to developing patch-work solutions on case-to-case basis extensive expertise in scripting, command-line execution, all tools involved for data preparation, transfer between modules, module analysis. Therefore multiscale simulations involving state-of-the-art suffer limited scalability, reproducibility, flexibility. In this work, we present workflow framework SimStack that enables rapid prototyping workflows modules sources. platform, multiscale- multimodule execution remote resources are crafted drag drop, minimizing required effort setup. By hiding complexity high-performance computations maximizing users academia industry combine cutting-edge models custom-tailored, scalable solutions.