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 2014

Major speedups, new plugins and further improvements this month. Besides, the first AiiDA tutorials have taken place in EPFL and in the 2014 Quantum ESPRESSO workshop in Penn State. We’re now finalizing the license of AiiDA and moving toward a 0.2.0 version to be released soon.

  • PLUGINS Also the q2r.x code of Quantum ESPRESSO is now supported.
  • DOCS Added documentation on how to setup the databases for AiiDA (with PostgreSQL, MySQL and SQLite) and how to backup them.
  • TRANSITIVE CLOSURE Transitive closure for MySQL implemented. Together with some other improvements, now also this backend is fully supported, for the happiness of MySQL enthusiasts.
  • INTERNALS 10x speedup in attribute storage by grouping the storange in a single create_bulk, improved the __str__ and __repr__ methods, better exception for Transports, fixes in the Quantum ESPRESSO plugins and parsers, added the retrieve_singlefile_list to calculations, fixed the requirements.txt file.