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)

December 2013

After a month of intense internal changes, this was spent in consolidating the code and improving the user experience.

  • FIXES Debugging is proceeding, small fixes in the logic of the daemon, and adjustments in the SGE and PBSpro scheduler plugins.
  • TRAJECTORY Implemented a new TrajectoryData class. Now the trajectories that are produced in a Molecular Dynamics simulation can be stored inside the database, thanks to this convenient format.
  • DOCS Extensive improvement in the developer documentation about the Calculation and Structure objects
  • VERDI Implemented new command line utilities to facilitate the user experience. The verdi command now has features to control and check the status of workflows, and upf files can now be easily uploaded to the database from the shell.