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


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