Automated Interactive Infrastructure and Database for Computational Science

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


Open position in the AiiDA team in collaboration with ChemAlive

👤 🕔 November 3, 2017 Comments Off on Open position in the AiiDA team in collaboration with ChemAlive

Integration of AiiDA’s Automation Tools and ChemAlive’s Cloud Quantum Chemistry Platform

An open position for a software engineer/data scientist is available at EPFL (Lausanne, Switzerland) in the group of Prof. Nicola Marzari and in synergy with the MARVEL NCCR ( The position is funded through a partnership with ChemAlive (, a company hosted at EPFL Innovation Park, and the Swiss Commission for Technology and Innovation, through a project grant.

The primary goal of the current 1.5-year project is to integrate the AiiDA ( platform into the ChemAlive interface. This will entail coding plugins for common open-source quantum chemistry packages (NWchem, CP2K) and re-coding and further development of workflows developed by ChemAlive into the workflow engine of AiiDA to accomplish complex automation routines using a Python scripting environment.

For additional details on this opening (including requirements and how to apply), see