SURESOFT - Sustainable Research Software Development and Deployment

Using and developing research software is at the core of theoretical chemistry. However, these software implementations often tend to be hard to (re-)use, extend, maintain and deploy. Software is mostly rapidly developed and code quality, documentation, and un- resolved defects become side issues. When attempts to use the software or to develop new features fail, the overall scientific process is slowed down significantly. Furthermore, complex deployment may prevent the widespread use in the context of other research projects and teaching. This poster introduces the SURESOFT project [1] to adress these limitations. The goal is to establish a usable methodology and infrastructure based on the concepts of con- tinuous integration, as an enabler for improving the quality of research software, easing software delivery and ensuring long-term sustainability, availability, and reproducibility. To foster sustainability, scientists can highly benefit from education in principles and prac- tices of software engineering, which can further be supported by established methods, tools, and technologies. Here, we apply the SURESOFT approach to PyADF [2] to tackle the areas of virtual- ization, deployment and archival of research data. PyADF is interfaced to several (com- mercial and open-source) external quantum-chemical program packages and allows re- searchers to build and execute complex workflows. Therefore, strategies for virtualization and deployment need to provide not only PyADF itself, but also interfaces to the used program packages. The archival of research data requires not only the input and output data of PyADF itself but also of the executed tasks. Output data needs to be converted to common data formats and annotated with suitable metadata in order to allow for the reuse of this data. [1] Ch. Blech, N. Dreyer, B. Friebel, Ch. R. Jacob, M. S. Jassim, L. Jehl, R. Kapitza, M. Krafczyk, T. Kürner, S. C. Langer, J. Linxweiler, M. Mah- houk, S. Marcus, I. Messadi, S. Peters, J.-M. Pilawa, H. K. Sreeku- mar, R. Strötgen, K. Stump, A. Vogel, M. Wolter, campusSOURCE Award, https://ev.campussource.de/publikationen/csa2022/suresoft.html (2022) [2] Ch. R. Jacob, S. M. Beyhan, R. E. Bulo, A. S. P. Gomes, A. W. Götz, K. Kiewisch, J. Sikkema, L. Visscher, J. Comput. Chem. 32, 10, 2328–2338 (2011)