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)

October 2014

October was full of improvements and additions, both thanks to new people contributing to the development of features of the code, and because of the AiiDA tutorial held in ETH Zurich on the 31st of October, within the MARVEL NCCR project.

  • DATA New data classes for Force constants, 
  • DBIMPORTER New base class for plugins to get structures from the external databases like ICSD or COD. Started development for plugins for these two DBs. Also data classes to represent CIF files in the DB implemented.
  • PLUGINS New plugins for many of the CodTools to manage CIF files.
  • WORKFLOWS Work is going on on the Quantum ESPRESSO pw and ph phonons. Better restart mechanism, different representations can be run in the same calculation when doing phonons on a grid, restart with different algorithms in case of failure. Better management in the case of magnetic calculations. Maximum number of restarts enforced. Automatic set of the max_seconds in the QE calculations. Tests added.
  • DOCUMENTATION New sections to the docs, notably: GIT cheatsheet, all new classes and plugins, verdi commands, StructureData objects, better developers’ documentation.  
  • TRAVERSAL .out and .inp methods fully functional to traverse the graph.
  • VERDI New commands ‘code update’, ‘computer test’, ‘node repo ls’, ‘node repo cat’, ‘calculation input{ls|cat}’, ‘calculation output{ls|cat}’, ‘verdi run’.
  • IMPROVEMENTS Parser for phonons now recognizes errors of the code and parses more info. Labels/descriptions of restarted calculations are better managed. Better error management by the PW parser. PW now supports the specification of properties by species name (e.g., starting magnetization) in the form of a dictionary. Workaround for a bug of QE PH, requiring a pseudo folder to be created. Bandsdata creates the correct data for magnetic structures. Better output of ‘verdi workflow list’. Support for patterns in the retrieve_list. Fixes to the class to generate kpoint paths. General minor bugfixes and typo fixes, and internal method renames. Renamed load_django to load_dbenv. Definition of constants and masses updated (taken from NIST data).