AiiDA
AiiDA is an open-source Python infrastructure that helps researchers automate, manage, persist, share and reproduce the complex workflows associated with modern computational science and all associated data.
AiiDA workflows extend reproducibility beyond simply re-running calculations – they enable similar simulations on new materials or with different parameters. These workflows encode the expertise of computational scientists, automating data processing and parameter selection to obtain converged results, making materials property calculations accessible even to non-experts.
Built with modularity in mind, AiiDA can support any simulation code via plugin packages that can contain classes to manage and parse single runs, as well as sophisticated workflows for the computation of advanced materials properties. AiiDA has plugins for over 30 simulation packages, with the list growing thanks to external contributors. The full list of supported codes can be found on the official AiiDA plugin registry.
AiiDA-Quantum ESPRESSO plugin
Integrates the Quantum ESPRESSO suite for computing various material properties (geometry optimizations, ground-state electronic structure, band structures, phonons, etc.) with automatic data provenance.
Download:
AiiDA-Quantum ESPRESSO documentation
Github download
AiiDA-SIESTA plugin
Interfaces SIESTA with AiiDA, providing plugins for SIESTA and utility programs, new data structures, and basic workflows. Distributed under MIT license.
AiiDA-FLEUR plugin
Enables use of the all-electron DFT FLEUR code with AiiDA. Available under MIT license, developed mainly at Forschungszentrum Jülich GmbH.
AiiDA-BigDFT plugin
Integrates BigDFT computations into AiiDA workflows.
Download:
Github download
It should be noted that the BigDFT project has developed a light-weight remote-execution mechanism which can be used for workflow implementation: RemoteManager.
AiiDA-YAMBO plugin
Automates many-body perturbation theory calculations using YAMBO in the AiiDA framework. Supports independent particle optical spectra and G0W0 quasiparticle corrections calculations.