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)

February 2015

We are very proud as the month of February has seen two important milestones. The first is our second AiiDA tutorial, held at the CECAM/PsiK on Feb 5th 2015 for the whole CECAM/PsiK community. The second milestone is the open-source AiiDA release (internal version number 0.4.0) on Feb 27 2015!!
Below the list of updates of this month. mainly toward the release. For the following months, we will not add further detailed updates, as the code is public and the source code can be read on BitBucket.

  • PWIMMIGRANT Merged the PwImmigrant plugin by Eric Hontz, to import Quantum ESPRESSO pw.x calculations run without AiiDA into the database.
  • ORM Added the load_workflow function, similarly to the load_node function introduced in January.
  • DBPATH Implemented the .expand() method of the DbPath (transitive closure) objects, to get the full list of nodes traversed by a given transitive closure path.
  • PROFILES Implemented database profiles to allow to switch seamlessly between databases and repositories, without the need to reconfigure AiiDA.
  • DJANGO Big migration to the most recent Django version (1.7 to date) to support all the new features if this release. This has required many changes (management of transactions, verdi shell, email field validator, switch from syncdb to migrations and removal of old references to south). Requirements frozen to the current versions of the packages.
  • VERDI Improved the output of PKs in the output of most verdi commands. Speedup of the ‘verdi workflow list’ command, add of the –depth option, .
  • WORKFLOWS Improved the kill method of workflows. Now the workflow is first put to sleep, to stop its execution and avoid orphan calculations in case some steps cannot be killed. Moreover, now warning and error messages are stored in the DB similar to the ‘calculation logshow’ option. Improved some internal queries thanks to new functionalities provided by Django 1.7. Fix of the MD5 check on the workflow script (that is disabled by default now, though).
  • FIXES A large set of fixes to the documentation (e.g., documentation for queries and transitive closure added) and to the source code to prune old/ugly stuff and prepare the code to the release. Fixed the automatic import of AiiDA modules in pre-1.0 ipython versions.