This thesis describes the work I have performed at the UMIL Operative Unit (OU) of the NFFA-DI project, as the "internship" part of the Master in Data Management and Curation, after the in-presence learning part. In this context, I have undertaken several tasks related to data management and curation for the computational part (UMIL Theo&Sim lab) of the NFFA-DI UMIL OU. In the UMIL Theo&Sim lab we perform computational material science research: the main focus is on Density Functional Theory characterization of the structural, electronic, magnetic and optical properties of bulk crystals, surfaces, interfaces, adsorbates; some research is also done on classical molecular dynamics modeling of friction.
These are the main lines along which my data management and curation activity has been developed:
- NOMAD is the platform chosen by NFFA-DI for the storage of computational material science research data and metadata according to the FAIR (Findable, Accessible, Interoperable, Reusable) principles. I have identified and addressed some extension opportunities in the NOMAD parsers for some of the simulation codes used in our OU
- I have organized NOMAD hands-on meetings for training OU colleagues on the use of NOMAD for the upload of computational material science data
- I have installed an Oasis (i.e. a local instance of NOMAD) on my computer, and contacted and assisted the IT team of our Department in installing an Oasis to be used by the whole UMIL OU
- I have prepared the Data Management Plans and Interactive Remote Access forms for all the computational techniques offered by the UMIL Theo&Sim lab to external users through user calls