Posted in 2025

Exploring AiiDA’s ORM architecture

In this post, we’ll take a deep dive into the implementation of AiiDA’s Object-Relational Mapping (ORM) system. We’ll explore how AiiDA leverages SQLAlchemy to create a flexible ORM backend that abstracts database operations and separates concerns between the user-facing Python objects and the underlying database persistence.

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Paper published: A Terminology for Scientific Workflow Systems

We’re excited to announce the publication of our recent paper titled “A Terminology for Scientific Workflow Systems” to the journal “Future Generation Computer Systems”.

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AiiDA v2.7.0 preview

As the release of aiida-core version 2.7.0 is just around the corner, in this blog post, we’d like to give you an overview of the various exciting new features and important bug fixes of this minor release. You can already find release candidates on pypi and conda-forge, as well as a docker image for testing purposes. Feedback welcome!

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Preprint published: A Python workflow definition for computational materials design

We’re excited to announce the submission of our paper preprint titled “A Python workflow definition for computational materials design” to arXiv.

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AiiDA success stories: band structures and excitons with aiida-yambo

An example of how AiiDA is used to advance science.

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Fixing a failing SSH connection to a remote computer

Today’s blog post features a user story from Virginie de Mestral, who kindly shared her experience tackling tricky SSH communication issues between AiiDA and a remote HPC system. This post walks you through the challenges and how they could ultimately be resolved. We hope you’ll find it helpful!

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Exploring the AiiDAlab-QE App for Materials Simulations

A streamlined approach to running advanced materials simulations on the AiiDAlab platform

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Debugging AiiDA Daemon (a practical guide)

Debugging an AiiDA daemon process can feel like chasing a ghost, especially when issues only pop up during job submission. But fear not! This guide will walk you through the problem and provide a step-by-step how-to.

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Debugging Asynchronous Programming in AiiDA

Asynchronous programming allows a program to scale better by switching tasks running on the CPU while waiting on I/O, network operations, or other tasks that don’t require constant processing. However, debugging async code can be tricky especially in the context of AiiDA, where the event loop may be configured in custom ways.

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Setting up a high-throughput infrastructure with AiiDA

One of the main use cases of AiiDA is to set up powerful infrastructures for running calculations in high-throughput on e.g. a set of structures. A straightforward example from the condensed matter community here would be to calculate the band structure of said structures in two steps:

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