AiiDA
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

Recent news & events

MaX User Portal ready

Six services are now up and running on the MaX User Portal: access to the latest...

New AiiDA tutorial available for download

We have just made available a downloadable version of the tutorial we just held in...

Photos from the AiiDA tutorial at ICTP (Jan 2017)

We’ve published some pictures from the AiiDA tutorial we just held at ICTP on our...

AiiDA on the cover of the Comp. Mat. Sci. journal

Starting this January, AiiDA graphs will be on the cover image of Computational Materials Science...

New AiiDA tutorial in Lausanne, May 2017

The second edition of the MARVEL/Psi-k/MaX “Tutorial on high-throughput computations: general methods and applications using...

AiiDA moves from BitBucket to GitHub

The AiiDA code has moved as of today from BitBucket, that has hosted the source...

Report of the AiiDA coding week (Dec 2016)

We have posted a new article in the “Blog posts” section with the summary, report, photos and...

Postdoc opening – integration of AiiDA with the nanoporous genome library

An open postdoc position is available at EPFL (Sion and Lausanne, Switzerland) in the MARVEL...