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)

November 2014

Thanks to the work of new active developers: Andrius Merkys, Nicolas Mounet, and Philippe Schwaller, the development of AiiDA has been boosted even more. Below some updates:

  • DBIMPORTERS Significant work on the DBImporters; implementation of the importers for ICSD, COD, and TCOD; added default field to keep track of the provenance of the data (source ID); option to choose between the primitive and conventional cell while importing. 
  • VISUALIZERS Adding visualizers for CIF files using JMol.
  • EXPORTERS Adding methods to export a band structure to various formats, including Xmgrace; added export of AiiDA structures to the CIF format; significant work toward an exporter containing all metadata and provenance info from AiiDA, to the TCOD CIF format.
  • LAYERBUILDER Developing new tool to recognize layered structures in a 3D system.
  • WORKFLOWS Significant feature improvements in the workflow for phonons (different type of restarts possible, more stable to code failures, …)
  • AWI Added the visualization of workflows in the AiiDA web interface; improved the visualization of node attributes.
  • DOCS Added templates for the documentation of input plugins; added documentation for the new DbImporters. 
  • IMPROVEMENTS Improvements to the COD_TOOLS plugins (such as the cif_filter options), many tests added (for new plugins, for DbImporters, for encoders/decoders to CIF files, …); bugfix in a special case of the kpoints class, more error checks in workflows (e.g.: calculations with unstored inputs cannot be attached); significant speed improvement in parsing Quantum ESPRESSO pw.x outputs with many c_bands warnings; added the possibility of automatically choosing the k-points sampling from a k-points density; new verdi commands added, others improved (data structure list, data cif list, group, workflow, …); bugfix when storing tuples instead of lists in the attributes; preliminary improvements of verdi import/export (optional debug info, fixes, …); added a method to clean the remote folder associated to a calculation on the remote computer.
  • PLUGINS For better consistency, now the Quantum ESPRESSO ph.x phonon plugin accepts a KpointsData node as input, rather than a list of kpoints.