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)

May 2014

While most of our efforts in May have been focused in internals improvements and speed-ups (see below), a whole new set of nice features has been added, including import/export, ORM classes for Node Groups, Timezone and multiuser support, and more.

  • IMPORT/EXPORT New import/export feature! Also allows the user to directly provide an URL to download from.
  • GROUPS Added an AiiDA ORM Class for groups of nodes.
  • MULTIUSER Starting to support a multiuser scenario
  • TIMEZONE Added timezone support for correct management of times.
  • SCHEDULER added the set_custom_scheduler_commands method to Calculation to add specific strings to the scheduler part of the script.
  • DOCS Further improvements and extension of the documentation, including now the documentation of the workflow engine. Improved installation and requirements thanks to beta-users’ feedback.
  • VERDI Major improvement to the ‘verdi’ commands thanks to a better subclassing; fixed TAB completion for some commands.
  • FIXES Fixes to the Quantum ESPRESSO plugins and parsers, parsing of the SSH key field, fixed FAILED status for unconfigured computers, 
  • INTERNALS Swapping the User django class to a custom one (backward-incompatible!), 4x speedup for typical nodes in get_all_values_for_node, default timeout of 60s for SSH connections, added dependency on DB links to avoid deletion of nodes by mistake, renamed num_cpus to num_mpiprocs to be more consistent with their meaning, changed pickling to JSON serialization for last_jobinfo, added the DbSettings table, better management of creation time (can be set to the correct time on import), fixed ‘verdi devel tests’ for transports, better calculation state management (with DB consistency checks), Django SECRET_KEY now generated upon ‘verdi install’