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
