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)

November 2013

This month has been spent in a major overhaul of the workflow infrastructure.

  • WORKFLOWS Complete revision of the workflow implementation to allow huge flexibility and complexity with loops and branching. Now in the workflows it is possible to launch calculations in loops of indefinite length, and workflows themselves can launch other workflows.