Posted in 2025

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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