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

Plugins

Existing plugins for AiiDA

Typically, we encourage new plugins to be developed independently in independent repositories, so that the aiida-core repository can focus only on core functionality.

A list of plugins for AiiDA are listed on the AiiDA-registry page.
[RAW JSON aiida-registry]

 
 

Note for developers

We truly appreciate people who want to invest their time in order to help.

If you start developing new plugins, please register them on the aiida-registry (even if you are at an early stage of development), so you can “reserve” the name for your plugin (and you also make the community aware that there is already an effort of developing a plugin).

 

Plugins using still the old plugin format

In AiiDA 0.9 and earlier, plugins weren’t developed in a different repository, but typically were contributed directly into the main code. Some of these plugins are in the process of being converted and are listed below:

 

CodeContact person(s)Link to repositoryStatus
CodeContact person(s)Link to repositoryStatus
NWChem
Included in aiida_core01 - stable
cod-tools
Included in aiida_core01 - stable
ASE / GPAWIncluded in aiida_core01 - stable
PhonoPYAvailable upon request02 - working:
included in the next aiida_epfl release
Z2PACK03 - under development
ExcitingAvailable on BitBucket (forked from aiida_core)03 - under development