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)

May 2013 updates

Back from the coding weeks, the development of AiiDA has seen no halt. Here a list of new features implemented this month!

  • WORKFLOWS A stub of the workflow engine is now available
  • VERDI A new command line utility, that will be the main entry point to AiiDA, is now available to users via the verdi command. It fully supports bash completion, so feel free to TAB!
  • DAEMON Improved the automatic retrieval process of finished jobs
  • FIXES Most of the work of this month has been focused on fixing small bugs, trying out the new infrastructure, and general improvements to the end-user usability and the code clarity and consistency
  • ORM Improved the data type for storing chemical structures. Note that this change is not back-compatible!