AiiDA: Automated Interactive Infrastructure and Database for Computational Science

Understand

Computational science has seen in the last decades a spectacular rise in the scope, breadth, and depth of its efforts.

• Notwithstanding this prevalence and impact, it is often still performed using the renaissance model of individual artisans gathered in a workshop, under the guidance of an established practitioner.
• Great benefits could follow instead from adopting concepts and tools coming from computer science to manage, preserve, and share these computational efforts.
• We illustrate here our paradigm sustaining such vision, based around the four pillars of Automation, Data, Environment, and Sharing.