Pillar 3 — Digital Infrastructure of Open Simulations and Data. This pillar aims to provide the critical digital infrastructure needed to enable materials design and discovery in the 21st century. It focuses on the three main objectives of: 1) preparing for the exascale challenge; 2) making all codes, algorithms and workflows widely usable in a simple and optimized way, also for non-experts; and 3) delivering a self-sustaining long-term simulations infrastructure for the whole Swiss materials-science research ecosystem and beyond.
Preparing for the exascale challenge means tackling issues around code performance and scalability on (pre-)exascale machines via domain specific libraries (SIRIUS) and custom algorithms (Ensemble DFT, MaZe, ...), and developing the high-throughput performance to drive millions of individual HPC simulations via AiiDA. The services provided by the AiiDAlab infrastructure and the Quantum Mobile virtual machine will help us simplify access to codes, algorithms and workflows, ensure reproducibility of all research and facilitate FAIR access and sharing not only of the resulting data via the Materials Cloud portal, but also directly of the simulation capabilities.
By including an ability to deliver automated simulations as microservices, this pillar will establish a self-sustaining infrastructure for simulations that reaches well beyond the end of the NCCR. MARVEL's Digital Infrastructure will thus become a key enabler for future research in the field, extending to novel approaches such as autonomous laboratories with a closed feedback loop between automated simulations and robotic experiments, and thus further accelerating materials discovery and characterization.
The project is led by Giovanni Pizzi and Joost VandeVondele.