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

Quantum Mobile v18.02.0

👤 🕔 February 15, 2018 Comments Off on Quantum Mobile v18.02.0

We’ve just released version 18.02.0 of the Quantum Mobile Virtual Machine. Quantum Mobile now supports running AiiDA-powered Jupyter Apps inside Quantum Mobile, just like running them on jupyter.materialscloud.org.

All details and download instructions can be found on the release page.

AiiDA tutorial at CINECA (Bologna, Italy) – 30/5/2018 to 1/6/2018

👤 🕔 February 9, 2018 Comments Off on AiiDA tutorial at CINECA (Bologna, Italy) – 30/5/2018 to 1/6/2018
The PRACE-MaX “Tutorial on high-throughput computations: general methods and applications using AiiDA@Cineca” will take place from May 30th 2018 to June 1st 2018 at CINECA, near Bologna in Italy. It is 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 but also talks of scientists that use AiiDA in their high throughput research. Registration is open until April 16th 2018. The registration link, requirements that must be met by the applicants and additional information can be found at the following web-page: https://events.prace-ri.eu/event/709

The lunch for the three days as well as an evening buffet will be offered to all the participants by the tutorial sponsors. We will provide financial support to a limited number of accepted participants. More information can be found at the aforementioned tutorial web-page.

Best regards,
The tutorial organizers

New release AiiDA 0.11.0

👤 🕔 January 16, 2018 Comments Off on New release AiiDA 0.11.0

A new AiiDA release v0.11.0 is available! You can find more information at our download page.

Amongst other improvements, this release adds simple-to-use test decorators for writing tests of AiiDA plugins. Plugins can now add custom commands to the `verdi data` command line interface

Import things to note:

* The `async` method of `aiida.work.run` module has been removed because it could lead to race conditions causing database inconsistencies. Simply replace any call to `async` in your code with `submit` that is also located in the `aiida.work.run` module
* The `plugin-cmd` branch has been deleted from `aiidateam/aiida_core`. The functionality that it had, has been merged into the release v0.11.0

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

New release AiiDA 0.10.1

👤 🕔 December 22, 2017 Comments Off on New release AiiDA 0.10.1

A new AiiDA release v0.10.1 is available! You can find more information at our download page.

This is a patch release and mostly provides various bug fixes and some small improvements.

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

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!