Description
In this poster I am presenting the work we are performing at the UMIL Operative Unit (OU) of the NFFA-DI project on extending the functionalities of some of the NOMAD parsers for computational materials science codes.
The NFFA-DI project (Nano Foundries and Fine Analysis - Digital Infrastructure, nffa-di.it [1]) aims at building an italian distributed Research Infrastructure (RI) for nanoscience and nanotechnology, bridging the gap between fundamental research and functional microsystems for the digital transformation. It envisages the digital access by external users to the project facilities of the distributed RI – ranging from materials growth to several experimental materials characterization techniques and to computational methods - through a Single Entry Point (SEP) and regular calls for proposals, and it has a focus on the FAIR-by-design management of research data.
The NFFA-DI project has chosen NOMAD as Data Repository for the upload, storage and publishing of its research data in a structured way according to the FAIR principles, by setting up a project Oasis on its central project datalake; all the NFFA-DI Operative Units are setting up their FAIR-by-design pipelines so to produce research data in NOMAD-compatible formats.
The simulation codes our Theory&Simulation Installation at the UMIL OU is offering through the NFFA-DI SEP (QuantumEspresso, Siesta, Yambo, LAMMPS) are already NOMAD-supported. However, we have identified several possible extension opportunities in the NOMAD parsers for the mentioned codes, in order to widen the range of data and metadata NOMAD can extract from their input and output files.
So far we have implemented – in close contact with the FAIRmat team - the plotting of Yambo spectra, the correct use of Yambo variables related to the number of atoms by chemical species in molecular or extended systems, and the plotting of Siesta density of states. Work is in progress on the plotting of Siesta band structures and we have just recently started looking at possible extensions to the LAMMPS parser. I have installed and used a NOMAD Oasis on my work computer in order to test our parser extensions and we are now finalizing the setup of an Oasis for the whole UMIL Theo&Sim group on a dedicated Virtual Machine.
[1] Funded by the European Union – Next Generation EU, Mission 4 Component 2, Investment 3.1 «Fund for the creation of an integrated system of research and innovation infrastructures» of the National Recovery and Resilience Plan, CUP B53C22004310006.