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)

September 2013

A month dedicated to the developer documentation and to guarantee future easy maintainability from the developer’s side.

  • DOCS An extensive writing of a generic developer documentation and description of most of the  classes and functions.  
  • TUTORIALS More user tutorials with examples on how to run with Quantum Espresso
  • CALCULATIONS Implemented the ‘kill’ feature to issue the command of stopping the calculation on the remote cluster