SIGDIUS Seminar - online -

December 2, 2020, 2:00 p.m. (CET)

Time: December 2, 2020, 2:00 p.m. (CET)
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The Special Interest Group Data Infrastructure offers a forum to interested working groups that want to set up or further develop an RDM infrastructure at working group or institute level. We invite you to a monthly SIGDIUS seminar, to which we invite internal and external experts for presentations and discussions. SIGDIUS members will have the opportunity to exchange their experiences with concrete RDM infrastructures.

We cordially invite all interested parties to our next meeting on 2 December 2020 at 2pm. Due to the current situation, this seminar will be held as an online seminar.  For participation, please send an e-mail to with the subject line "SIGDIUS seminar 2.12."

Jürgen Hesser (IWR, University Heidelberg):
The Scientific Software Center: Achieving Sustainability for Research Software

Digitalization does not only encompass the business and public domain, but also entails a transformation in how scientific research is carried out. With this transformation emerge shifting requirements for successful research: Researchers are faced with a large variety of digital tools and software, and additionally often develop their own research software. While this software is crucial for carrying out the research, a large portion of scientists have never received any formal training in software development. Furthermore, funding is often only granted over a short period of time, and supports development of new techniques, rather than maintenance of existing software. This precarious situation can lead to unreliable software and irreproducible results. The Scientific Software Center (SSC) at Heidelberg University has been initiated to address these points and aid researchers to advance in their fields. In this talk we will present the crucial points and strategy that will be implemented in the SSC. The SSC’s mission is based on the three pillars Development and Sustainability, Teaching and Counseling, and Outreach and Communication. The first pillar encompasses the scientific software development carried out by the SSC in conjunction with research groups. The second pillar addresses the researchers themselves and provides a framework for enhancing their technological and development skills. The third pillar connects the SSC to national and international initiatives that focus on sustainability and authorship in software development. By addressing these three areas, the SSC will provide an umbrella for fostering synergies between domain experts and the traditionally digitally focused sciences (digital enablers).

Henrique Carvalho (IBTB University of Stuttgart, SimTech):
Jupyter Notebook for molecular simulations

Modelling of biocatalytic reactions in complex reaction media is a challenging task that requires extensive handling, tracking and management of vast amounts of data. Often, parameter studies are required to model the macroscopic properties of the simulated systems, which can quickly increase further the amount, and size, of generated data. Workflows allow for automation and documentation of modelling tasks and are essential tools for generation of data under F.A.I.R. principles. In this talk, I will introduce the ongoing developments of the “Simulation Foundry” workflow recently developed in our group [1], namely its migration towards a Jupyter Notebook based user interface.

[1] Gygli, G. Pleiss, J. (2020). Simulation Foundry: Automated and F.A.I.R. Molecular Modeling. in J. Chem. Inf. Model. 60, pp. 1922–1927.



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