Automated Interactive Infrastructure and Database for Computational Science

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)

September 2014

We are now starting to write advanced workflows for the management of complex sequences of calculations, and also to support new codes.

  • CALCULATIONS Added a preliminary support for GPAW calculations. Added a new plugin to copy files directly remotely on the clusters. This plugin will also allow the user, in the future, to run simulations using any code supported by ASE.
  • DATA New Data subclass to store force constants from phonon calculations.
  • WORKFLOWS Significant work on improving the automated workflows for Quantum ESPRESSO. In particular, it is now possible to run pw.x, then ph.x possibly split on a grid (one can choose how to split q-points and irreducible representations, automatic restarts are performed if the wall time limit is reached, and it is possible to start from an existing pw or ph calculation). The workflow final result is a phonon dispersion or DOS.
  • PARSERS Improved the ph parsers to store dynamical matrices and force constants in the new classes.
  • IMPROVEMENTS Improvements to the documentation and to the output of the verdi workflow list output.