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

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.

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

👤 🕔 April 16, 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 30th 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 v0.11.4

👤 🕔 April 3, 2018 Comments Off on New release AiiDA v0.11.4

A new AiiDA release v0.11.4 is available! You can find more information at our download page.

This is a patch release which fixes two critical bugs.

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

New release AiiDA v0.11.3

👤 🕔 March 28, 2018 Comments Off on New release AiiDA v0.11.3

A new AiiDA release v0.11.3 is available! You can find more information at our download page.

This is a patch release and fixes a crucial bug.

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

New release AiiDA v0.11.2

👤 🕔 March 14, 2018 Comments Off on New release AiiDA v0.11.2

A new AiiDA release v0.11.2 is available! You can find more information at our download page.

This is a patch release and fixes a crucial bug.

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

New release AiiDA v0.11.1

👤 🕔 March 12, 2018 Comments Off on New release AiiDA v0.11.1

A new AiiDA release v0.11.1 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.

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.

Read more…

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