Highlights: - Added an apptainer directory with the container definition file. - Added README_CONTAINER.md with container build and usage instructions. - Added RELEASE.md. - Added CONTRIBUTING.md. - Added automated documentation build, container image publishing. - Added a build-deploy-python-package stage to publish packages to the GitLab Package Registry. - Improved CMakeLists.txt documentation and migrated to scikit-build-core. - Added in pyproject.toml the needed dependencies.