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

This is a list of the plugins that enable interfacing computational codes to AiiDA.
The plugins have different status, namely, you will find plugins that are stable, under development or at a preliminary design stage.
Being able to rely on a wide range of robust and maintained plugins is a primary need for the AiiDA community and we appreciate people who want to invest their time to develop them.
If you want to contribute developing a plugin, please contact the AiiDA team to coordinate your effort with the ongoing projects.

 

CodeContact person(s)Link to repositoryStatus
CodeContact person(s)Link to repositoryStatus
Quantum ESPRESSO:
PW, CP, PH, DOS, PP, projwfc, NEB, Environ, Q2R, Matdyn

Included in aiida_core01 - stable
NWChem
Included in aiida_core01 - stable
cod-tools
Included in aiida_core01 - stable
Wannier90Available upon request01 - stable
ASE / GPAW
Included in aiida_core01 - stable
FLEURAvailable on BitBucket01 - stable
CP2KAvailable on BitBucket02 - working:
testing needed/ features missing
PhonoPYAvailable upon request02 - working:
included in the next aiida_epfl release
SIESTA
Available upon request on BitBucket02 - working:
beta version
Z2PACK03 - under development
Yambo
Available upon request on BitBucket02 - working:
beta version
ExcitingAvailable on BitBucket (forked from aiida_core)03 - under development
SiriusAvailable on BitBucket (forked from aiida_core)03 - under development
VASP
available upon request03 - under development
i-Pi04 - under design, collaboration welcome