Generate new recipes using HPC Container Maker (HPCCM)

$ hpccm --recipe <recipe_name>.py --format singularity --singularity-version=3.2 > recipes/Singularity.<version-tag>

Build Singularity image locally

$ sudo singularity build <image-name>.sif recipes/Singularity.<version-tag>

Build Singularity image remotely on Singularity Hub

$ git add recipes/Singularity.<version-tag>
$ git commit -m "Add recipe for <version-tag>"
$ git push

Pull Singularity image from Singularity Hub

$ singularity pull --name <image-name>.sif shub://MRChemSoft/mrchem-singularity:<version-tag>

Run Singularity container (non MPI)

$ singularity exec <image-name>.sif mrchem molecule

Run Singularity container (MPI)

$ singularity exec <image-name>.sif mrchem -D molecule
$ mpirun singularity exec <image-name>.sif mrchem.x molecule.json