Automated Interactive Infrastructure and Database for Computational Science

AiiDA is a flexible and scalable informatics' infrastructure to manage, preserve, and disseminate the simulations, data, and workflows of modern-day computational science. Able to store the full provenance of each object, and based on a tailored database built for efficient data mining of heterogeneous results, AiiDA gives the user the ability to interact seamlessly with any number of remote HPC resources and codes, thanks to its flexible plugin interface and workflow engine for the automation of complex sequences of simulations.

Journal ref: G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, and B. Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Comp. Mat. Sci. 111, 218-230 (2016)

Open access link: arXiv:1504.0116

Mailing list

AiiDA users’ mailing list
AiiDA provides a fully archived mailing list for general announcements and questions related to AiiDA. Archives are publicly available here. Only registered users can post new topics on mailing list.

Please read in detail the guidelines below before posting a new question. You can start a new discussion topic by sending an email to You will receive a copy of your message but you can also see it at the list archives.

Posting Guidelines

  • Before posting a new topic, please browse the list archives to make sure that a similar query has not been already discussed.
  • Sign your post with your name and academic affiliation.
  • Reply to both the mailing list and not only to the author or the post, using “Reply to all”.
  • Please post only issues related to AiiDA; issues related to the codes managed by AiiDA should be posted directly to the mailing lists of the specific code and not here.
  • Write a subject line that clearly describes what you need.
  • Try to write your message in a brief and concise form, but making sure to include all necessary information.
  • Please note that this mailing list is a voluntary task and nobody is bound to provide an answer.

How to subscribe and unsubscribe

You can subscribe to AiiDA mailing list by sending an email to or visiting NOTE! If you use the website, be sure to set an appropriate ’email delivery preference’ in the pop-up window – we suggest “Notify for every new message”, since the traffic is quite low.

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Note: If you are getting error to register in mailing list using your non-gmail id, please send email to “snehal.kumbhar AT” with your name, institution and the email id you want to register in mailing list.