From June 10 to 14, 2024, a Chemotion Hackathon took place at the TU Braunschweig. The participants were doctoral students and post-docs from four working groups for Theoretical Chemistry. This working groups came from TU Braunschweig, TU Darmstadt, Uni Leipzig and Uni Münster.
Hacking for theoretical Chemistry
The aim was to accommodate theoretical chemistry data in the Chemotion ELN (Electronic Lab Notebook) with the help of the json reader that has just been made available. Therefore we first had to understand the functions of the ELN in detail.
After a general introduction and hands-on sessions on the various functions , we got straight down to “hacking”. (Many thanks to Benjamin Golub (TU BS, UB) for his support!) Apart from the work in the ELN and in the code of parsers, there were also intensive discussions in between, e.g. where the theoretical data is best stored in the ELN. The end result of the Chemotion Hackathon 2024 was an exhausted team, a first prototype of how Chemotion can be used in theoretical chemistry in the future and an extensive wish list to the Chemotion developers.
