Towards reproducible workflows in simulation based Earth System Science

Some disciplines, e.g. Astrophysics or Earth system sciences, work with large to very large amounts of data. Storing this data, but also processing it, is a challenge for researchers because novel concepts for processing data and workflows have not developed as quickly. This problem will only become more pronounced with the ever increasing performance of High Performance Computing (HPC) – systems.

At the German Climate Computing Center, we analysed the users, their goals and working methods. DKRZ provides the climate science community with resources such as high-performance computing (HPC), data storage and specialised services and hosts the World Data Center for Climate (WDCC). In analysing users, we distinguish between two main groups: those who need the HPC system to run resource-intensive simulations and then analyse them, and those who reuse, build on and analyse existing data. Each group subdivides into subgroups. We have analysed the workflows for each identified user and found identical parts in an abstracted form and derived Canonical Workflow Modules. In the process, we critically examined the possible use of so-called FAIR Digital Objects (FDOs) and checked to what extent the derived workflows and workflow modules are actually future-proof.

We will show the analysis of the different users, the Canonical workflow and the vision of the FDOs. Furthermore, we will present the framework Freva and further developments and implementations at DKRZ with respect to the reproducibility of simulation-based research in the ESS.