Accessing Diamond packages

There are two ways to access Diamond Guix packages.

Method 1: Use the stable channel configuration

The most reliable way is to use the channels-stable.scm file provided in the apptainer-singularity-projects repository.

With this file, Guix commands can be run through:

guix time-machine -C channels-stable.scm -- <command>

This ensures that the correct versions of all dependencies are used.

For example, after cloning the repository, you can rebuild one of the Diamond containers with:

guix time-machine -C channels-stable.scm -- pack -f squashfs -S /bin=bin -S /share=share -m src/manifests/<image>.manifest

Method 2: Add the Diamond Guix channel to the Guix configuration.

You can also add the Diamond Guix channel to your local Guix configuration. This makes Diamond packages available alongside the standard GNU Guix packages without using guix time-machine.

Create the file ~/.config/guix/channels.scm and add the following content:

;; Add DIAMOND packages to those provided by GNU Guix.
(cons (channel
        (name 'guix-channel)
        (url "https://gricad-gitlab.univ-grenoble-alpes.fr/diamond/guix/guix-channel.git"))
      %default-channels)

Then update your package list:

guix pull

This command updates both the standard GNU Guix packages and the Diamond packages.

Caution

Once guix pull is complete, it is important to run the following commands to ensure that you are using the latest guix command:

GUIX_PROFILE="$HOME/.config/guix/current"
. "$GUIX_PROFILE/etc/profile"

You can check that the Diamond packages are available with:

guix search quantum-espresso

Then for example, quantum-espresso and OpenMPI can be installed with:

guix install quantum-espresso openmpi@4

Using Guix packages

Using guix shell

The guix shell command creates a temporary environment containing all the software needed to run a program.

We recommend using:

• the --pure option, which removes environment variables inherited from the host system (similar to Apptainer’s --cleanenv option);
• a manifest.scm file, which lists all required packages.

Examples of manifests are available in the apptainer-singularity-projects repository.

A typical usage is:

guix shell --pure -m quantum-espresso.manifest

This starts a clean environment containing all packages listed in the manifest.

Using guix time-machine

Some applications require specific versions of dependencies. If you have updated your packages with guix pull, you may have newer versions that are incompatible with the software you want to use. The guix time-machine command allows you to use an older Guix package collection by restoring previous channels states. Diamond provides the channels-stable.scm file in apptainer-singularity-projects repository, which pins compatible versions of all required dependencies. This allows Diamond packages to be used reliably.

For example, to create an environment containing quantum-espresso and OpenMPI:

guix time-machine -C channels-stable.scm -- shell --pure quantum-espresso openmpi@4 bash bash-completion

This creates a reproducible environment with the correct package and dependence versions.