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


New AiiDA Release 0.8.0

👤 🕔 April 24, 2017 Comments Off on New AiiDA Release 0.8.0

A new AiiDA release (0.8.0) is available! You can find more information at our download page.

MaX User Portal ready

👤 🕔 February 28, 2017 Comments Off on MaX User Portal ready

Six services are now up and running on the MaX User Portal: access to the latest code releases and documentation, basic and advanced help-desk assistance, consultancy and training in computational materials research. The portal offers a single point of access for MaX flagship codes: Quantum ESPRESSO, Siesta, Fleur, Yambo, and the AiiDA scientific workflow system.

Please find the complete MaX Newsletter here:

New AiiDA tutorial available for download

👤 🕔 January 25, 2017 Comments Off on New AiiDA tutorial available for download

We have just made available a downloadable version of the tutorial we just held in Trieste (that you can run locally in a VirtualBox machine, without the need to install AiiDA).
You can find it in the tutorials page.

Photos from the AiiDA tutorial at ICTP (Jan 2017)

👤 🕔 January 25, 2017 Comments Off on 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 Facebook page. Check it out!

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

👤 🕔 January 16, 2017 Comments Off on 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 for the next series of issues (picture on the left).
Read more…

New AiiDA tutorial in Lausanne, May 2017

👤 🕔 January 9, 2017 Comments Off on 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” will take place on May 29-31, 2017 at EPFL (Lausanne, Switzerland), targeted at students, postdocs and researchers interested in applying high-throughput computations in their research and interested in learning how to use the AiiDA platform.

The program includes a tutorial on the AiiDA code, and invited highlight talks from experts in the field of high-throughput computations (Prof. T. Bligaard, Stanford University; Prof. M. Fornari, Central Michigan University; Prof. C. Pickard, University of Cambridge; Prof. S. Sanvito, Trinity College Dublin).

Registration is open until Feb 26, 2017. The registration link, requirements that must be met by the applicants, and additional information can be found here:

Thanks to sponsorship from MARVEL/Psi-k/MaX, we can provide financial support for the lodging expenses of a limited number of accepted participants. All other expenses (travel, food, …) must be covered by the participants themselves. Additional participants can be accepted up to the room capacity, but their expenses will not be covered.

AiiDA moves from BitBucket to GitHub

👤 🕔 December 23, 2016 Comments Off on AiiDA moves from BitBucket to GitHub

The AiiDA code has moved as of today from BitBucket, that has hosted the source since its infancy, to GitHub.

While this move might seem inconvenient for users, we felt that the advantages of moving to GitHub were sufficiently important to justify the move.

More details can be found in this post. Please note that from now on, all issues and pull requests should be added on GitHub only.

Report of the AiiDA coding week (Dec 2016)

👤 🕔 December 13, 2016 Comments Off on 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 feedback of the AiiDA coding week.

Postdoc opening – integration of AiiDA with the nanoporous genome library

👤 🕔 December 10, 2016 Comments Off on 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 NCCR (

Excellent candidates are sought with strong experience in the development of software and an affinity for big-data approaches.

The candidate will work together with a team of physicists, chemical engineers, material scientists and software engineers working on simulations and applications of nanoporous materials, or developing/contributing to the AiiDA infrastructure ( and the Materials Cloud portal.
In particular, the project will focus on extending the AiiDA platform to integrate the nanoporous materials genome library as developed in the LSMO laboratory, and develop data analysis tools like e.g. similarity matching of pore structures.
Besides the integration, the candidate is expected to develop his own research program at the interface of the THEOS and LMSO groups.

The position will be co-hosted in the Laboratory for Molecular Simulations (LSMO), led by Prof Berend Smit ( and the Laboratory for Theory and Simulation of Materials, led by Prof Nicola Marzari (
The candidate is expected to split his/her time between the two groups (located in Sion and Lausanne, respectively).

Candidates should submit a full CV, including contacts for at least two references, and a cover letter of intent to and, with “MARVEL Postdoc position – nanoporous genome” in the subject line (PDF attachments only). For best consideration applications should be submitted by January 20th 2017, but the position will remain open until filled.

Duration of the contract: 1-year, renewable.

For additional details on this opening, see

Upcoming AiiDA tutorial, ICTP Trieste, January 2017

👤 🕔 September 1, 2016 Comments Off on Upcoming AiiDA tutorial, ICTP Trieste, January 2017

Next winter we will have a new tutorial for AiiDA users, within the “Advanced Workshop on High-Performance & High-Throughput Materials Simulations using Quantum ESPRESSO“.

The workshop will take place at ICTP, Trieste (Italy) from January 16th, 2017 to January 28th, 2017.

Registrations are now open (deadline October 16, 2016):