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


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 `` 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 `` 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.