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)

July 2014

We are speeding up the development (also thanks to contributions by a new member of the group, Nicolas Mounet), to fix the last issues before a first release, expected by October.

  • TRAVERSAL First implementation of the .inp and .out classes to navigate the graph from python. 
  • PLUGINS First versions of the plugins for the Quantum ESPRESSO ph.x post-processing codes (matdyn, q2r, …) for phonon band structures, phonon DOS, … QE plugins use the -in command line option for the input filerather than the standard input (as recommended by QE). 
  • KPOINTS New Array.kpoints class to store kpoints paths and meshes. 
  • DOCS General improvements and updates to the documentation, improved the aesthetics of the docs. Added documentation of workflows. Updated the developers’ docs on the code plugins.
  • VERDI Improved the output of verdi for groups, calculations,; significant improvement to the verdi tab completion for directories and files; improvement of gotocomputer via ssh to use username, port and identity_file. ‘verdi computer enable/disable’ added, and enabled state now clearly visible when listing computers.
  • PARSERS Changed the way the parser works: to make it more general, the parser returns a set of AiiDA unstored nodes, and it is the execmanager that stores them.
  • IMPROVEMENTS Preparation of the first version of the licensing before the first official release; significant clean-up of the directory structure, and files not necessary for release removed, slight improvement of the .kill() method. Various bugfixes, added README.