AiiDA is a flexible and scalable informatics' infrastructure
to manage, preserve, and disseminate the simulations,
data, and workflows of modern-day computational science.
Able to store the full provenance of each object, and based on a tailored database
built for efficient data mining of heterogeneous results, AiiDA gives
the user the ability to interact seamlessly with any number of
remote HPC resources and codes,
thanks to its flexible plugin interface and workflow
engine for the automation of complex sequences of simulations.
Journal ref: G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, and B. Kozinsky,
AiiDA: automated interactive infrastructure and database for
computational science, Comp. Mat. Sci. 111, 218-230 (2016)
Open access link: arXiv:1504.0116
Team
Credits
The AiiDA project is a joint effort of THEOS/MARVEL at EPFL (Switzerland) and of Bosch RTC in Cambridge MA (USA). Its development is supported by the Swiss MARVEL NCCR and the European Center of Excellence MaX (Materials design at the Exascale).
The data dissemination platform is available at materialscloud.org.
The AiiDA team
Andrius Merkys
PhD Student, Theory and Simulation of Materials, EPFL;Vilnius University Institute of Biotechnologyepfl.chibt.lt
Nicola Marzari
Chair, Theory and Simulation of Materials, EPFLDirector, National Centre for Competence in Research NCCR MARVEL, EPFLepfl.ch
Former members
- Riccardo Sabatini (EPFL, 2013-2015).
AiiDA contributors
We acknowledge all the contributors to the code. As the list is becoming pretty long, we keep it up to date directly in the code on GitHub.
Furthermore, we also acknowledge the contributions of all plugin developers.