diff --git a/drafts/activity-report-2024.md b/drafts/activity-report-2024.md index 1537024337275d388c6a9085ce925bf482b34b7a..328a993601cc1fe03b5de96c07ce98606e8baeb4 100644 --- a/drafts/activity-report-2024.md +++ b/drafts/activity-report-2024.md @@ -94,6 +94,14 @@ for an overview and to the [the tutorial](https://guix-hpc.gitlabpages.inria.fr/sc24-reproducibility-initiative/) for technical details. +### DIAMOND and Guix + +[DIADEM](https://www.pepr-diadem.fr) is a French national exploratory program aiming at accelerating the discovery of new materials, launched at the end of 2023 with a budget of 85M€ for 6 years. Its numerical backbone, [DIAMOND](https://diamond-diadem.github.io), is meant to provide a robust infrastructure on which all databases and simulation tools (for computation and visualisation) can rely. For the latter, a strong need was expressed for easily controllable and reproducible software environments. For the end user, the chosen solution is containerization, with Apptainer being the preferred candidate due to its HPC-friendly features and its already decent availability on the French HPC grid. For the time being, Guix acts primarily as a backend in the project, in order to build such containers via the `guix pack` command, *de facto* ensuring long-term reproducibility. At the time of writing this report, dozens of simulation tools covering all scales of materials simulation (see the *code cloud* below) are already available on the [dedicated public channel](https://gricad-gitlab.univ-grenoble-alpes.fr/diamond/guix/guix-channel). In addition, a *"package to container image"* conversion pipeline has also been set up, taking full advantage of Gitlab-CI to automate the build, update and deploy processes. + + + +As well as filling out the list of available packages even more, there are also plans to give them better exposure, to escape from their current *backend* status, through extended documentation and upstream inclusion in other popular channels. The underlying hope is to follow the ever-growing Guix trend in the French HPC community (see for instance the [NumPEx](https://numpex.org/fr/) project or the [MesoNET](https://www.mesonet.fr) initiative, both using Guix) with a ready-to-use, robust set of popular tools for the materials simulation community. Another ongoing work in the DIAMOND project concerns providing ready-to-use workflows (chains of calculations) involving multiple simulation tools using [AiiDA](https://aiida-tutorials.readthedocs.io/en/latest/), a popular workflow manager in the materials science community. + ### Digital Electronics Design A new research approach to digital electronics design of FPGAs has diff --git a/static/images/blog/diamond-code-cloud.png b/static/images/blog/diamond-code-cloud.png new file mode 100644 index 0000000000000000000000000000000000000000..25d0d20669cce64ca0b7d8a234a0e68abacfee4c Binary files /dev/null and b/static/images/blog/diamond-code-cloud.png differ