SimStack: An Intuitive Workflow Framework

• DOI: 10.3389/fmats.2022.877597
• Publication Date: 2022-05-31T06:11:00Z
• Authors: Celso R. C. Rêgo; Jörg Schaarschmidt; Tobias Schlöder; Montserrat Penalo...; Saientan Bag; Tobias Neumann; Timo Strunk; Wolfgang Wenzel
• Keywords: Technology; ddc:600; T; 600; 02 engineering and technology; 01 natural sciences; 0104 chemical sciences; Multiscale modelling; SimStack; info:eu-repo/classification/ddc/600; workflows; Materials Design; WaNos; 0210 nano-technology

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.