SIGDIUS Seminar - online -

January 19, 2022, 2:00 p.m. (CET)

Time: 1/19/22, 2:00 p.m. – 4:00 p.m.
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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 19 January 2022 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 19.1."

Jan Janssen (Los Alamos National Laboratory T-1 divisio)n:
"pyiron - an integrated development environment (IDE) for materials science"

Computer-aided simulations to predict, explore, and design all aspects of materials – synthesis, properties, degradation, sustainability – have vastly evolved over the last decade. Prerequisites to successfully develop and apply such powerful techniques are integrated frameworks that (i) allow rapid prototyping of highly complex simulation workflows, (ii) provide interoperability to combine simulation codes describing various length- and time scales as well as with tools from applied mathematics and machine learning (numpy, scipy, scikit-learn, etc.) and (iii) allow to automatize the entire simulation life cycle. To address these challenges, we have developed pyiron ( as an integrated development environment (IDE) for materials science. While initially developed with a string focus on atomistic simulations it evolved over the past few years into a multi-purpose framework and supports now also codes from the continuum scale (e.g. DAMASK) as well as to analyze and post-process experimental data (e.g. TEMMETA). pyiron is released as open source and joined NumFOCUS as an affiliated project to promote open practices in the materials science community. In collaboration with the conda-forge community we released over 400+ open materials science software packages as conda packages that can be readily integrated in pyiron and enable reproducible simulation protocols following the FAIR-principles.

Learn more about pyiron: or

Jan Range (SimTech):
"Software-Driven RDM - Immediate and flexible data management"

Research data management in its current state relies on specific data models that are available in given formats such as JSON or XML. Most of the time, these models are built around a specific format. For instance, the Systems Biology Markup Language (SBML) is based on XML. Typically, the software to handle such data models is adapted to that specific format. However, some applications might require a different format and most of the times the user has to provide such an extension. Software-driven Research Data Management (sdRDM) reverses the process, starting with an abstract object-oriented model, that is capable of exporting and importing the data model in any arbitrary format. This way, sdRDM is immediate and can be used right after the definition of the data model.

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