Posted in 2024

Achievements from the AiiDA coding week 2024

Dear AiiDA users, as promised, in this week’s blog post we give you a rundown of the key achievements of the AiiDA coding week 2024 held in Leysin, Switzerland during 18-22 of November.

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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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AiiDA at Google Summer of Code 2024

We are proud to announce that AiiDA has successfully participated in the Google Summer of Code program this year (under the NumFOCUS organization umbrella). Our student Sharan Poojari built a prototype for a next-generation web-based AiiDA provenance explorer.

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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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AiiDA v2.6.2 released

We just released the latest version of AiiDA, v2.6.2. This patch release comes with a number of bug fixes and additions to the documentation. You can find a list of all changes in the changelog.

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AiiDA v2.6.0 released

We just released the latest version of AiiDA. This minor release comes with a number of features that are focused on user friendliness of the CLI and the API. The changelog contains a list of all changes including a nice overview of some of the new features.

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