The Informatics Platform (Platform Project 6) is focused on providing the hardware and software infrastructure for the activities of MARVEL, and on populating and disseminating materials data to the scientific community at large.
The Informatics platform is delivering, ahead of schedule, its objectives of
1) developing a materials' informatics infrastructure to manage high-throughput calculations, organize all data with full provenance and reproducibility, and encode in robust workflows the calculation of complex materials properties that also allow for continuous testing and verification and validation of the calculations;
2) developing a portal for the dissemination and sharing of the curated data, of the entire provenance and data tree, and also of educational materials and work tools for the community (additional objective with respect to the original proposal);
3) developing a shared software infrastructure, in the form of the SIRIUS domain-specific library, able to unlock the power of emerging supercomputing platforms based on multi-core, GPU, and accelerator architectures;
4) verifying and validating the calculations, by comparing with all-electron and experimental results. These objectives are also supported by a close participation of CSCS staff in provisioning of services and shared solutions.