Tag: Materials Science

FONDA PhD Defense: Sebastian Müller on “Metamorphic Testing for Scientific Software Using Geometrically Representable Input Data”

On June 18th, 2026 Sebastian Müller from FONDA Phase I, subproject A3, successfully defended his dissertation “Metamorphic Testing for Scientific Software Using Geometrically Representable Input Data”. His work focused on testing research software, which can become “untestable” with oracle-based testing methods as a result of its complex and exploratory nature.

Sebastian demonstrated that research software that uses geometrically representable input data (such as images, coordinate grids, or volumetric models) can be tested by applying invariant geometric transformations to the input data. If the software is doing what it is supposed to, the output from the transformed data should then be extremely similar to the original output. He also developed GeoMetaMorph, a tool for detecting likely invariant transformations to use in such tests.

Congratulations Sebastian!

HoW exciting! 2026

FONDA PIs Claudia Draxl and Pasquale Pavone, would like to announce the workshop “HoW exciting! 2026” which will take place in Aldershof from July 22-30

The event combines keynote lectures covering the most recent theoretical advances and forefront experimental research presented by leading experts in their respective fields with hands-on tutorial sessions on the exciting code, guided by its developers and experienced users.

Please visit the event website for further information: https://www.exciting-code.org/how-exciting-2026/.

Our book is published!

FONDA members, along with over 100 co-authors from 54 organizations in 17 countries, are proud to present Workflow Systems for Large-Scale Scientific Data Analysis!

The book’s 25 chapters are divided into four main areas (1) Introduction, (2) Systems, (3) Applications, and (4) Technologies, and cover the current state of the art in workflow research for scientific data analysis. The book is open access, and digital copies can be downloaded for free. Hard copies can also be ordered (at the same link) for € 42 each.

Book Cover for Workflow systems for large scale scientific data analysis

We would especially like to thank the editors of the book, Rafael Ferreira da Silva, Sean Wilkinson, Marcus Hilbrich, and Ulf Leser. Funding for the first edition, along with much of the underlying research was provided by the German Research Foundation (DFG). The book is published by Berlin Universities Publishing. Finally, thanks to all the co-authors for their contributions and ongoing support!

Links to the individual chapters along with a comprehensive author list for each can be found here: The Workflow Book

FONDA PhD student Martin Kuban successfully defends his dissertation on “Classification of materials based on similarity measures”

Martin Kuban defended his doctoral thesis on April 15, 2025. He is a member of the Theoretical Solid-State Physics group at Humboldt-Universität zu Berlin. His work focused on extracting comparable “fingerprints” for materials from heterogeneous data sources in order to identify compounds which may have similar properties. As part of this work, he developed MADAS, a python framework providing a modular and extendable interface for similarity calculations in material science.

His contributions to subproject A3 in FONDA include automating this technique as a workflow to calculate similarity between different instances of the same material in an open source repository, where its features have been calculated using different sets of parameters. This allows for the automated detection of parameters which produce reliable results, and identification of those which introduce artifacts.

His excellent work and presentation earned the grade summa cum laude – with highest honors. Congratulations Martin!

PI-Lecture Series Part 3

We had the third session of PI-Lectures on Monday, February 3rd. Tilmann Hickel presented on his work in computational materials science, “Workflows as an enabler for computational materials design”. This was followed by a tutorial on using the FONDA cluster by Vasilis Bountris, and the second part of Ulf Leser’s tutorial on workflow systems.

There will not be a lecture next week. We will meet again on February 17th at Unter den Linden 6 for our next set of talks.