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)

January 2015

Here the first updates of 2015. This month has been devoted mainly to stabilize existing features rather than adding new ones, mainly to prepare the code toward the release, scheduled for February, and to prepare the AiiDA tutorial to be held after the CECAM/PsiK at the beginning of February 2015.

  • INPUTPLUGINS Started to prepare a generic input plugin for all ASE calculators.
  • ORM Adding a command load_node() to easily load a node in memory from either the PK or the UUID; the command is available in the shell.
  • PARSERS Increased resilience to problems in the text format for the parser of Quantum ESPRESSO cp.x. 

  • INLINECALCULATIONS  Implemented InlineCalculations to convert Cif nodes to AiiDA structures by preserving the provenance. 
  • DBIMPORTERS Improved the ICSD importer, tests added and some bugs fixed.
  • DBEXPORTERS Improved and made more stable the export to CIF format.
  • VERDI Improved the output of verdi node show; improved the format management for Visualizables, Listables and Showables; improved bash completion; changed ‘code relabel’ to ‘code rename’; introduced ‘verdi code update’; speed of the command ‘verdi formula show’ (to show the chemical formula of a set of structures in the AiiDA DB) significantly improved; implemented the possibility to change the path of a code.  
  • KPOINTS Added comprehensive test set for kpoints.
  • WORKFLOWS Still improving the phonon workflow to try to overcome ph.x idiosyncrasies.
  • FIXES Significantly reduced the memory footprint of the daemon using the proper Django settings; improvements to the documentation.