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)

HPC Interface

Abstracting the interaction with remote compute resources is key for reducing the time spent on fixing typos and studying the documentation of your job scheduler and increasing time doing productive calculations. AiiDA knows how to speak to job schedulers such as slurm, torque, PBSpro, SGE, LSF, and translates your resource requirements to their language. This lets you move your calculations to a different computer by changing one line of code.

Once a calculation of workflow is submitted, all you need to do is wait: the AiiDA daemon prepares the necessary input files, sends them to the cluster and submits a new job to the scheduler. It continues monitoring the status of calculations and will retrieve and parse the relevant files as soon as the job finishes.

If your cluster is “different”, don’t worry: thanks to AiiDA’s flexible plugin architecture, you can write your own scheduler plugin. Simply start by copying the plugin for the closest one.