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

Materials Cloud is now a recommended repository of Nature Research’s Scientific Data

👤 🕔 September 6, 2018 Comments Off on Materials Cloud is now a recommended repository of Nature Research’s Scientific Data

We are very pleased to announce a collaboration between Materials Cloud and the Nature Research data journal Scientific Data.

Materials Cloud is an Open Science Platform offering educational, research, and archiving tools; simulation software and services; and curated and raw data. It is a non-profit service, developed and supported by the Swiss NCCR MARVELand the European H2020 MaX Centre of Excellence, as well as by a number of other partnersScientific Data is an open access journal focused on a new article type, the ‘Data Descriptor’, which has been specifically designed to publish peer-reviewed research data in an accessible way, so as to facilitate its interpretation and reuse.

Publishing Data Descriptors enables data producers and curators to gain appropriate credit for their work, whilst also promoting reproducible research. The main goals of this journal are tightly aligned with that of Materials Cloud, focusing on making the data publicly accessible and encouraging re-use.

Today, Materials Cloud joins a wide range of data repositories, representing research data from across the entire scientific spectrum. Materials Cloud has been approved by Scientific Data as providing stable archiving and long-term preservation of materials science datasets. From today, researchers now have the opportunity to deposit materials science data to Materials Cloud, whilst submitting a Data Descriptor to Scientific Data. Upon publication, Materials Cloud will ensure the data is made freely accessible and preserved for the long term benefit of the research community.

We’re delighted to be working with Springer Nature on this open initiative. We invite the materials science community to share their data by submitting it to Materials Cloud, gain credit for their data by submitting a Data Descriptor to Scientific Data, and contribute to this exciting open data effort.

Learn about the benefits of publishing with Scientific Data and how to publish.

Have a question? Please get in touch with the Scientific Data editorial team.

New release AiiDA v0.12.2

👤 🕔 August 30, 2018 Comments Off on New release AiiDA v0.12.2

A new AiiDA release v0.12.2 is available! You can find more information at our download page.

This is a patch release which fixes a few minor bugs, improves the documentation related to the plugin development and removes some redundant dependencies.

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

Two open positions available for computational materials scientist/software scientists on data and services

👤 🕔 July 3, 2018 Comments Off on Two open positions available for computational materials scientist/software scientists on data and services


Two positions for computational materials scientists/software scientists are available at the Ecole Polytechnique Fédérale de Lausanne (EPFL, Lausanne, Switzerland) in the group of Prof. Nicola Marzari. The positions are funded by the new H2020 MarketPlace project (2018-2022, 9.2 M€) aimed at developing a single entry point for all industrial and academic materials modeling activities in Europe. EPFL will lead the work package on “Data and Modeling Services”.

For more information, please refer to the official advertisement

New release AiiDA v0.12.1

👤 🕔 June 18, 2018 Comments Off on New release AiiDA v0.12.1

A new AiiDA release v0.12.1 is available! You can find more information at our download page.

This is a patch release which fixes a few minor bugs and includes some improvements towards usability and making the package more light weight.

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

MaX Hackathon, July 2018, Barcelona

👤 🕔 June 7, 2018 Comments Off on MaX Hackathon, July 2018, Barcelona

Registration is now open for the H2020 MaX #Hackathon in Barcelona, July 16-20, 2018.

Information and registration at the following link: http://www.max-centre.eu/max-hackathon/

The hackathon will be an informal brain-storming environment with practical coding sessions on the MaX Centre of Excellence flagship codes (including AiiDA and its plugins, Quantum ESPRESSO, YAMBO, FLEUR, Siesta).

MaX Hackathon, July 16-20 2018, Barcelona (Spain)

Report on the AiiDA tutorial (May 2018)

👤 🕔 June 4, 2018 Comments Off on Report on the AiiDA tutorial (May 2018)

We have just published a short report on the recent AiiDA tutorial, held in CINECA from May 30th to June 1st, 2018.
You can read it here!

Photos from the PRACE-MaX AiiDA tutorial (CINECA, May 2018)

👤 🕔 June 1, 2018 Comments Off on Photos from the PRACE-MaX AiiDA tutorial (CINECA, May 2018)

You can see some photos from the recent PRACE-MaX Tutorial on high-throughput computations: general methods and applications using AiiDA, held in CINECA on 30 May-1 June 2018, on our Facebook page!

Web platform “Materials Cloud” could help industry streamline research efforts

👤 🕔 June 1, 2018 Comments Off on Web platform “Materials Cloud” could help industry streamline research efforts

The MARVEL NCCR has recently published an article on how the Materials Cloud platform, based on AiiDA, can be useful to scientists and in particular to industry.

You can read the full article on the MARVEL NCCR website.

MARVEL interview on the usefulness of AiiDA and Materials Cloud

👤 🕔 May 3, 2018 Comments Off on MARVEL interview on the usefulness of AiiDA and Materials Cloud

The NCCR MARVEL has published an interview to prof. Scott Auerbach, where he discusses his vision on why “what MARVEL is doing is a dream come true for researchers in the field”. In particular, he discussed the big advantages that AiiDA and Materials Cloud can give to researchers in the community.

You can read the full article here.

New release AiiDA v0.12.0

👤 🕔 May 2, 2018 Comments Off on New release AiiDA v0.12.0

A new AiiDA release v0.12.0 is available! You can find more information at our download page.

This is a minor release with various bug fixes, improvements and the implementation of a caching mechanism. This mechanism allows AiiDA to skip calculations that have already been successfully completed before, for example when rerunning a workchain that crashed at a late stage. With this feature, especially during plugin development, a lot of valuable computer time can be saved. For more details on this new powerful feature of AiiDA, please refer to the documentation

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