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)

August 2014

We are consolidating the features added in July.

  • BANDS Added a class to store band structures. Added exporter to a couple of formats, including Xmgrace. 
  • WORKFLOWS We are developing the first workflows to automatically calculate phonons.
  • KPOINTS Significant improvements to the kpoints class, that is now the one to be used also in plugins (Quantum ESPRESSO pw, matdyn, …). Implemented the automatic detection of the path in reciprocal space, so that given a crystal cell one can automatically calculate the band plot. Tests and documentation updated.
  • INTERNALS Large revision of the internal names of methods, hiding those that are of interest of the developers only, and leaving visible only those that are most relevant to users.
  • PARSERS Significant improvements to the matdyn and q2r plugins.
  • IMPROVEMENTS Improvements and fixes to the docs; bugfixes in various parts of the code including the Workflow manager.