AiiDA
Automated Interactive Infrastructure and Database for Computational Science

⚙ Workflows

Data provenance

? Plugin framework

HPC Interface

Open Science

? Open source


If you use AiiDA please cite:
AiiDA 1.x
Main paper: S.P. Huber et al., Scientific Data 7, 300 (2020)
AiiDA engine: M. Uhrin et al., Comp. Mat. Sci. 187 (2021)

AiiDA 0.x
First paper, ADES model: G. Pizzi et al. Comp. Mat. Sci. 111, 218-230 (2016) (open access version)

July 2013

Here the list of new features from this month:

  • PLUGINS  Now also the Car-parrinello code cp.x of Quantum Espresso has its own code plugin! (Both input file creation and output parsing)
  • PLUGINS  Now also the phonon code ph.x of Quantum Espresso has its own code plugin! (Both input file creation and output parsing – Note that only the most recent SVN version is supported, at the moment)
  • PSEUDOS A new set of commands and functions allow the automatic upload of a full family of (UPF) pseudopotentials (e.g. the one used by Quantum Espresso), and to automatically select the pseudopotentials for a given structure from a specific pseudopotential family. Very handy!
  • VERDI Codes can be now configured from the command line using the verdi code setup command
  • FIXES A large number of various bugfixes and feature improvements! (E.g. to the daemon, to the logging features, to workflows, …)