Joerg Schaarschmidt, Jie Yuan, Timo Strunk, Ivan Kondov, Sebastiaan P. Huber, Giovanni Pizzi, Leonid Kahle, Felix T. Bölle, Ivano E. Castelli, Tejs Vegge, Felix Hanke, Tilmann Hickel, Jörg Neugebauer, Celso R. C. Rêgo, Wolfgang Wenzel
In recent years, modeling and simulation of materials have become indispensable to complement experiments in materials design. High-throughput simulations increasingly aid researchers in selecting the most promising materials for experimental studies or by providing insights inaccessible by experiment. However, this often requires multiple simulation tools to meet the modeling goal. As a result, methods and tools are needed to enable extensive-scale simulations with streamlined execution of all tasks within a complex simulation protocol, including the transfer and adaptation of data between calculations. These methods should allow rapid prototyping of new protocols and proper documentation of the process. Here an overview of the benefits and challenges of workflow engineering in virtual material design is presented. Furthermore, a selection of prominent scientific workflow frameworks used for the research in the BATTERY 2030 + project is presented. Their strengths and weaknesses as well as a selection of use cases in which workflow frameworks significantly contributed to the respective studies are discussed.