AiiDA
Automated Interactive Infrastructure and Database for Computational Science


Journal article  G. Pizzi et al. Comp. Mat. Sci. 111, 218-230 (2016)
Open access preprint  arXiv:1504.0116 [physics.comp-ph]

Posts

Nature Nanotechnology March cover features a high-throughput study on novel 2D materials performed using AiiDA

👤 🕔 March 6, 2018 Comments Off on Nature Nanotechnology March cover features a high-throughput study on novel 2D materials performed using AiiDA

The March 2018 issue of Nature Nanotechnology features a paper by N. Mounet and coworkers who have used AiiDA to identify  close to 2000 well-known inorganic compounds that may be exfoliated into novel 2D materials and compute, for a large subset of over 250 of them, their electronic, vibrational, magnetic and topological properties.

Copyright: Image: Giovanni Pizzi, EPFL, Switzerland.

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Feature story: AiiDA Manages, Preserves and Disseminates the Simulations, Data and Workflows of Modern Computational Science

👤 🕔 February 27, 2018 Comments Off on Feature story: AiiDA Manages, Preserves and Disseminates the Simulations, Data and Workflows of Modern Computational Science

A feature story on AiiDA, its developments, features but also industry extensions can be found online at the MARVEL website

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 (AiiDA Lab) inside Quantum Mobile, just like running them on aiidalab.materialscloud.org.

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

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

Important 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).

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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!
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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