Open Digital Infrastructure

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.

Group Leaders

Giovanni Pizzi
Project leader
EPFL, Lausanne
Joost VandeVondele
Project leader
CSCS, Zürich
Sara Bonella
Group leader
EPFL, Lausanne

Members

Postdoc, Pillar 3
EPFL, Lausanne
Valeria Granata
Senior researcher, Pillar 3
EPFL, Lausanne
Marnik Bercx
Postdoc, Pillar 3
EPFL, Lausanne
Kristjan Eimre
Postdoc, Pillar 3
EPFL, Lausanne
Francisco Ramirez
Postdoc, Pillar 3
EPFL, Lausanne
Nataliya Paulish
INSPIRE Potentials Master student, Pillar 3
EPFL, Lausanne
Anton Kozhevnikov
Senior researcher, Pillar 3
CSCS, Lugano
Mathieu Taillefumier
Other staff, Pillar 3
CSCS, Lugano
Simon Pintarelli
Other staff, Pillar 3
CSCS, Zürich
Postdoc, Pillar 3
EPFL, Lausanne
Xing Wang
Postdoc, Pillar 3
EPFL, Lausanne
Michele Kotiuga
Postdoc, Pillar 3
EPFL, Lausanne
Dou Du
Postdoc, Pillar 3
EPFL, Lausanne
Junfeng Qiao
PhD student, Pillar 3
EPFL, Lausanne
Norma Rivano
PhD student, Pillar 3
EPFL, Lausanne
Taylor James Baird
PhD student, Pillar 3
EPFL, Lausanne
Arianna Cantarella
INSPIRE Potentials Master student, Pillar 3
EPFL, Lausanne
PhD student, Pillar 3
EPFL, Lausanne
PhD student, Pillar 3
EPFL, Lausanne