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)

April 2014

In April we have worked hard to bring AiiDA to a release-candidate level. A beta version has already been provided to a few beta-tester groups that are providing useful feedback, thanks to which we are also implementing new features. No backward-incompatible changes this month!

  • LOGGING Redesigned the logging facilities, removed debugging logs by default that were overwhelming, added a DbLog table to keep track of entity-related log messages (and command-line facilities to easily read the log messages). Better log management in case of calculation failure or parsing issues.
  • TEST_SUBMIT Added the caching of links between nodes, even if unstored; in this way, it is possible to create all the nodes and link them in memory, test the creation of the input files, and stop without storing anything in the DB.
  • EXECMANAGER Added support for the ssh proxy_command feature: now AiiDA can transparently connect to a computer that can be accessed only via an intermediate gateway; automatic retrieval and management of scheduler stderr and stdout
  • CALCULATIONS Added the default_cpus_per_node attribute of calculations, calculation-specific prepend and append texts, calculation-specific environment variables
  • SHELL Improvement of the verdi shell to automatically preload useful modules and classes (as Node, Calculation, Data, Code, CalculationFactory, DataFactory, and the database models). 
  • INTERNALS generalized the use_* methods, now managed abstractly in a DRY philosophy; new utilities to get the list of existing plugins
  • AWI+API Further developments and significant improvements to the API and the AWI.
  • DOCS Documentation extended and improved.
  • FIXES A few bugfixes, improved the post_syncdb signal management for a correct installation of the triggers at install time, better management of the Computer for RemoteData nodes (now we use the dbcomputer database field rather than an attribute)