Posts in Blog

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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Non research-domain specific plugins to extend core functionality

Dear users, we’re happy to announce that we have recently crossed the 100-plugin milestone of registered plugin packages on the AiiDA plugin registry. Among those are classics like aiida-quantumespresso and aiida-vasp, which support the electronic structure codes we all know and love. However, did you know that there are various non research-domain specific plugins that AiiDA developers have created over the years, which can extend AiiDA’s core functionality? In today’s post, we would like to give you a short introduction to some of these plugins, and show you when you can incorporate them into your work, to make sure you’ll get the most out of your AiiDA journey![1]

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Design principles for AiiDAlab apps

For computational scientists, AiiDA can provide such benefits as workflow automation, HPC integration, and full provenance tracking. However, performing materials simulations may not be immediately accessible to experimentalists with little to no knowledge of the underlying theories.

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aiida-shell: Make running programs through AiiDA a piece of cake

Historically, to run any external program through AiiDA, a set of plugins is required. Plugins are pieces of Python code that would instruct AiiDA how to write the inputs files of the target program, and how to parse the outputs. Having to write these plugins is not trivial for new users and it notoriously increases the learning curve of AiiDA. But even for experienced users, being forced to write plugins for each new program, severly slows down the speed of development and makes prototyping difficult.

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Exploring AiiDA Databases

New AiiDA users may find themselves excited to explore scientific data generated through AiiDA (in the form of an exported AiiDA database — an AiiDA archive), but might not know how to. Therefore, in this blog post, we illustrate how data can be explored systematically for an AiiDA database published on the Materials Cloud Archive, titled “Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds”. This database contains a collection of two-dimensional materials, and, for a select subset, it includes calculated values of various properties, such as electronic band structures and their associated band gaps. [1]

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Improvements in the ways to get your data out of AiiDA

Dear users, as the saying goes “Data is the Gold of the 21st Century”, in today’s blog post, we would like to showcase improvements in how you can get your data out of AiiDA’s internal storage. We hope that these new features will enrich not only you, but also the science you conduct.

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Simplifications to the installation of AiiDA since v2.0

Dear users, as we are always working hard to improve your experience with AiiDA, we would like to share with you some of the new features aimed at user friendliness since the last major release v2.0. In this blog post, we will cover improvements to the installation, so let’s get started, shall we?

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