Publications
(Journal-) Articles
- Diercks, P., Gläser, D., Lünsdorf, O., Selzer, M., Flemisch, B., & Unger, J. F. (2023). Evaluation of tools for describing, reproducing and reusing scientific workflows. Ing.Grid, 1. https://doi.org/10.48694/inggrid.3726
- Reina, G. (2023). Can Image Data Facilitate Reproducibility of Graphics and Visualizations? Toward a Trusted Scientific Practice. IEEE Computer Graphics and Applications, 43. https://doi.org/10.1109/MCG.2023.3241819
- Brecher, C., Buchmeiser, M. R., Burkert, A., Busemeyer, M. R., Conermann, S., Ertl, T., Friedrich, M., Helmig, R., Hohmann, V., Johnston, A. J., Kollmeier, B., Larkum, M., Louis, J., Menges, A., Morgner, U., Müller, J., Niessen, C., Ohlberger, M., Schäffner, W., et al. (2022). Commitment zu aktivem Daten- und -softwaremanagement in großen Forschungsverbünden: Commitment to active data and software management in large research alliances. Bausteine Forschungsdatenmanagement, 1, 121–123. https://doi.org/10.17192/bfdm.2022.1.8412
- Koch, T., Gläser, D., Weishaupt, K., Ackermann, S., Beck, M., Becker, B., Burbulla, S., Class, H., Coltman, E., Emmert, S., Fetzer, T., Grüninger, C., Heck, K., Hommel, J., Kurz, T., Lipp, M., Mohammadi, F., Scherrer, S., Schneider, M., et al. (2021). DuMux 3 - an open-source simulator for solving flow and transport problems in porous media with a focus on model coupling. Computers & Mathematics with Applications, 81, 423–443. https://doi.org/10.1016/j.camwa.2020.02.012
- Schneider, M., Flemisch, B., Frey, S., Hermann, S., Iglezakis, D., Ruf, M., Schembera, B., Seeland, A., & Steeb, H. (2020). Datenmanagement im SFB 1313. Bausteine Forschungsdatenmanagement, 1, 28–38. https://doi.org/10.17192/BFDM.2020.1.8085
Published data sets
- Keim, L., Buntic, I., Coltman, E., Flemisch, B., Ghosh, T., Giraud, M., Gläser, D., Grüninger, C., Hommel, J., Kelm, M., Koch, T., Kostelecky, A. M., Meggendorfer, S., Oukili, H., Schneider, M., Schollenberger, T., Veyskarami, M., Wang, Y., Wendel, K., et al. (2024). DuMux 3.9.0 [DaRUS]. https://doi.org/10.18419/DARUS-4351
- Buntic, I., Coltman, E., Flemisch, B., Ghosh, T., Gläser, D., Grüninger, C., Hommel, J., Keim, L., Kelm, M., Koch, T., Kostelecky, A. M., Lipp, M., Oukili, H., Schneider, M., Utz, M., Wang, Y., Weishaupt, K., Wendel, K., Winter, R., & Wu, H. (2023). DuMux 3.8.0 [DaRUS]. https://doi.org/10.18419/DARUS-3788
- Kelm, M., Ackermann, S., Buntic, I., Coltman, E., Flemisch, B., Gläser, D., Grüninger, C., Heck, K., Hommel, J., Keim, L., Kiemle, S., Koch, T., Lipp, M., Schneider, M., Schollenberger, T., Stadler, L., Utz, M., Veyskarami, M., Wang, Y., et al. (2023). DuMux 3.6.0 [DaRUS]. https://doi.org/10.18419/DARUS-3247
- Oukili, H., Ackermann, S., Buntic, I., Class, H., Coltman, E., Flemisch, B., Ghosh, T., Gläser, D., Grüninger, C., Hommel, J., Jupe, T., Keim, L., Kelm, M., Kiemle, S., Koch, T., Kostelecky, A. M., Pallam, H. V., Schneider, M., Stadler, L., et al. (2023). DuMux 3.7.0 [DaRUS]. https://doi.org/10.18419/DARUS-3405
Research
About this Project
This project started in the second funding period of SFB 1313. The Information Infrastructure Project ensures all data and software from SFB 1313 follow the FAIR principles (Findable, Accessible, Interoperable, Reusable). The project team enhanced data publication workflows, automated quality assurance, and improved software interoperability and reproducibility. The project now aims to automate FAIR digital objects, integrate ELNs with DaRUS, apply AI in workflows, ensure sustainability, build benchmarking tools, and continue offering training.
Results
Funding Period 1
In the first funding period, software and data management was the concern of the Task Force: Software and Data Management.
Funding Period 2
During the second funding period (FP2), the Information Infrastructure Project significantly advanced the FAIRness of SFB 1313’s research outputs. We collaborated with all SFB 1313 projects to improve the DaRUS data publication workflow, resulting in 75 published datasets (up from 43 in FP1). We automated metadata extraction and adapted to evolving APIs (PyDaRUS, then easyDataverse). We also deployed an ELN prototype (eLabFTW), streamlined data handling and ensured consistent metadata annotation. Our collaboration with NFDI4Ing led to standardised software engineering workflows, and the integration of containerised environments enhanced reproducibility of simulation results.
On the software side, we refined development processes by adopting best practices, earning some Open Source Security Foundation (OpenSSF) badges, and expanding automated testing and CI pipelines—including GPU-based runners. Interfaces developed between smaller and established packages boosted interoperability and reuse. Training efforts included DuMux courses in 2023 and 2024, comprehensive documentation, and an Internal Exchange Programme engaging over ten SFB 1313 projects. These measures increased community awareness of FAIR principles and built a strong foundation for integrating AI tools, automated ELN–DaRUS migrations, and long-term data preservation in future work.
As a cross-project area, the Information Infrastructure Project collaborates with and supports all SFB 1313 teams. In addition to helping projects publish thier datasets, we also help with their simulation software. For example, we integrated a density functional theory model from the A01 project into DuMux by adding molecular thermodynamics components for cross-scale coupling, which led to a joint publication. In collaboration with projects B03, B04 and D03, we developed a Bayesian validation framework for single phase Darcy flow in fractured media and compared reduced and full dimensional models under both fixed and uncertain fracture geometries. Working with A02, A03 and D03, we added a pore-scale Navier–Stokes solver interface to DuMux to study the interaction between open channel and porous media flows. We also implemented a vertically averaged Brinkman model for the C04 microfluidics toolbox, resulting in another joint publication.
Future Work
In the next funding phase, we will intensify our efforts to ensure that all research data and software adhere to the FAIR principles by focusing on automation, integration, and sustainability. This includes the seamless generation and exchange of FAIR Digital Objects (FDOs), with a focus on automating their creation using RO-Crates enriched with project-specific metadata. The team will also standardise and automate the transfer of data from Electronic Lab Notebooks (ELNs) and local workflows to the institutional repository DaRUS, promoting consistency across experimental projects.
In parallel, we will explore how generative AI can enhance research workflows by developing specialised AI assistants for tools like DuMux and ELNs, supported by sustainable infrastructure. To ensure long-term reusability, the SFB will migrate repositories and ELNs to institutional platforms and archive software environments using containers and services like Software Heritage. Additional efforts include building a digital benchmarking platform to support transparent comparison of computational models and expanding training initiatives to embed best practices across the research community. These measures aim to maximise the impact and longevity of SFB 1313’s data, software, and workflows beyond its funding period.
International Collaboration
Western Norway University of Applied Sciences, Norway
With Prof. Bringedal and project A05 we have developed a concept on how to implement new terms occurring in their upscaled phase-field equations in DuMux.
University of Bergen, Norway; Western Norway University of Applied Sciences, Norway
In collaboration with project A-X5, we helped in publishing their data to DaRUS.
University of Utrecht, Netherlands
We assisted external partners, from Utrecht University, to upload experimental data to DaRUS.
Contact
Bernd Flemisch
apl. Prof. Dr. rer. nat.Project Leader, Research Project D03, Project INF
Guido Reina
Dr.Project Leader, Research Project D01
Martin Schneider
Dr.-Ing.Project Leader, Research Project A02, Project INF