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