On September 4-6, 2024, FAIRmat hosted its first Hackathon in Berlin focused on FAIR Data Management for Spectroscopy Simulations. Jose Pizarro Blanco, a member of FAIRmat's Area C: #Computation, organized the sessions and delivered the content.
The Hackathon started with introductory talks covering advanced simulation methods beyond #DFT, such as #GW, #TDDFT, #BSE, #DMFT, #KKR, and electron-phonon coupling on the first day. The slides from these presentations are available online (https://lnkd.in/eJnyWBzw). Over 30 participants, mainly students from different European research institutions, engaged in hands-on coding activities related to Research Data Management (#RDM) during the following two days.
The participants learned how to create and develop new parsers within the NOMAD infrastructure, as well as to use the standard #NOMAD schema. Parsers are essential tools in RDM, acting as translators between files and structured (meta)data schemas. The participants were able to understand, use, and extend the standard data schema defined for simulations in NOMAD.
One of the event's highlights was one participant successfully developing a parser within a day and a half, showcasing the feasibility of setting up parsers quickly. You can find the parser for YAMBO spectroscopic simulations here: https://lnkd.in/ezsMNMrk. This quick progress demonstrated that transforming raw data from specific formats into the standard NOMAD schema is straightforward. During the Hackathon, it was clear that setting up parsers is less time-consuming than expected, and managing research data in a consistent and FAIR way is less cumbersome than anticipated.
An important outcome of the event was demonstrating how to establish parsers and use (meta)data schemas, with participants actively engaging in these tasks. Participants not only realized the benefits of integrating parsers into their research but also felt optimistic about the efficiency of the process and the future of their work.
In addition to technical outcomes, the Hackathon successfully fostered a collaborative environment. Participants had the opportunity to meet each other in person and interact directly with the NOMAD developers, strengthening relationships.
Plans following the hackathon include further improving parsers in collaboration with scientists and broadening the involvement of external contributors. The development of parsers will continue as a community effort to scale up and integrate more external expertise into NOMAD.