Julian Geiger
I currently work as a postdoctoral researcher / Research Software Engineer at the Materials Software and Data group led by Dr. Giovanni Pizzi at the Paul Scherrer Institute (PSI) in Switzerland. I studied chemistry at the Friedrich Alexander University Erlangen-Nuremberg, Germany, and was interested in atomistic modelling early on. After an Erasmus stay at the University of Cambridge and the completion of my Master thesis at the company BASF in Germany, I did a PhD at the Catalan Institute of Chemical Research (ICIQ) in Tarragona, Spain. During my doctoral studies, I investigated electron transfer dynamics in ceria-based single-atom catalysts (SACs) using Density Functional Theory (DFT). Here, AiiDA was very helpful to orchestrate and automate the complex workflows that were required for my research. Thus, I am very happy that my current position enables me to be involved in driving the development of AiiDA and contribute to augmentative tools such as the WorkGraph.
Paul Scherrer Institute
Git*hub|lab –Session
In computational science, different software packages are often glued together as scripts to perform numerical experiments. With increasing complexity, these scripts become unmaintainable, prone to crashes, hard to scale up and to collaborate on. AiiDA solves these problems via a powerful workflow engine and by keeping provenance for the entire workflow. In this tutorial, we learn how to create dynamic workflows combining together different executables that automatically can restart from failed runs and reuse results from completed calculations via caching.