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)

June 2013

June has seen a lot of development work on AiiDA. Many thanks also to Marco Dorigo that has visited EPFL for a couple of weeks and developed the plugin for the SGE scheduler!

  • SCHEDULERS A fully functional SGE scheduler plugin is now shipped with AiiDA (many thanks to M. Dorigo!)
  • DOCS We are starting to write the user and developer documentations using sphinx.
  • FIXES General refactoring of internal variable names to make them more consistent, added many helper functions.
  • WORKFLOWS Workflows now allow to launch subworkflows within each step (at any level of recursion!)
  • PLUGINS Quantum Espresso pw.x calculation plugin is now available and fully functional, both for submission and output parsing
  • VERDI Computers can be now configured from the command line using the verdi computer setup and verdi computer configure commands
  • SCHEDULERS Some back-incompatible changes to the way computing resources are defined have proved necessary to be compatible with the way SGE works