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

Posts

Feedback form

👤 🕔 December 5, 2017 Comments Off on Feedback form

In order to make it easy for AiiDA users to give feedback and suggestions on the code to the developers, we have opened a feedback form.

We encourage any user to leave there comments, feedback on usability, unclear documentation, or anything else that they want to tell the developers.

We need your feedback to know what is more important for you, and what we can improve!

Quantum Mobile virtual machine released (v. 17.11.0)

👤 🕔 November 21, 2017 Comments Off on Quantum Mobile virtual machine released (v. 17.11.0)

We are releasing the first version of the Quantum Mobile Virtual Machine, supported by the MARVEL NCCR (http://marvel-nccr.ch) and the MaX H2020 Centre of Excellence (http://max-centre.eu).

You can find all instructions to download it here.

Quantum Mobile is a virtual machine based on Ubuntu Linux that comes with a collection of quantum simulation codes  (Quantum ESPRESSO, Yambo, Fleur, Siesta, cp2k).

Read more…

New release AiiDA 0.10.0

👤 🕔 November 20, 2017 Comments Off on New release AiiDA 0.10.0

A new AiiDA release v0.10.0 is available! You can find more information at our download page.

This release comes with many improvements and new features to the command line client and various bug fixes.

A detailed overview of a all the changes can be found in the change log on GitHub.

New paper on the integration of AiiDA with the TCOD database

👤 🕔 November 17, 2017 Comments Off on New paper on the integration of AiiDA with the TCOD database

A new paper describing the integration of AiiDA with the TCOD database is now online. The implementation is already part of AiiDA!
Read more…

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 (http://marvel-nccr.ch). The position is funded through a partnership with ChemAlive (http://www.chemalive.com), 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 (www.aiida.net) 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 http://theossrv1.epfl.ch/uploads/Main/Openings/2017_11_THEOS_ChemAlive_AiiDA.pdf

Outcome of the AiiDA coding week – video

👤 🕔 October 25, 2017 Comments Off on Outcome of the AiiDA coding week – video

A lot of nice things happened during the second AiiDA coding week – watch this video by the participants if you want to know more!

New release AiiDA 0.9.1

👤 🕔 September 4, 2017 Comments Off on New release AiiDA 0.9.1

A new AiiDA release v0.9.1 is available! You can find more information at our download page.

As this is a patch release, the only changes are bug fixes. More details on the exact bugs that were addressed can be found in the change log on GitHub

MaX prize for flagship codes application

👤 🕔 July 19, 2017 Comments Off on MaX prize for flagship codes application

MaX – Materials at the Exascale aims at enabling advancements in materials research via high-performance and high-throughput computing towards the exascale. Its activities are largely centered on frontier developments and applications of four MaX flagship codes, Quantum ESPRESSO, SIESTA, Fleur, Yambo, and the workflow manager, AiiDA.

With this call, MaX establishes a prize to recognize frontier research, performed anywhere in the world, that is enabled by Quantum ESPRESSO, SIESTA, Fleur, Yambo, Aiida, and/or contributes to their advancement. For more information, please visit http://www.max-centre.eu/2017/07/18/prize/

Summary report of the AiiDA tutorial

👤 🕔 June 21, 2017 Comments Off on Summary report of the AiiDA tutorial

We have published a summary report of the AiiDA tutorial held at the end of the past month on the Psi-k website. Read the full story there!

New AiiDA tutorial (based on 0.9.0) released

👤 🕔 June 15, 2017 Comments Off on New AiiDA tutorial (based on 0.9.0) released

A new online tutorial distributed as a downloadable virtual machine is now available on our tutorials page.

The new tutorial is based on the new 0.9.0 version of AiiDA. The content was presented at the last AiiDA tutorial held in Lausanne in May 2017.