Using Docker container on LC Quartz

docker command is not available in LC machines, but we can use singularity as an alternative. For the official instructions, see HPC LLNL webpage.

To run the pylibrom_env container on LC quartz, we first build the singularity image format (sif) file from the github registry:

singularity build pylibrom_env.sif docker://ghcr.io/llnl/pylibrom/pylibrom_env:latest

This builds the image file at the current directory. Run the container with singularity:

singularity shell ./pylibrom_env.sif

This will let us enter the container, sharing all the filesystem and environmental variables for the host. To further containerize, add the following flags:

singularity shell --container --cleanenv -B /host/path/to/pylibROM:/container/path/to/pylibROM ./pylibrom_env.sif

--container and --cleanenv will set the container not sharing any file or environmental variable. -B /host/path/to/pylibROM:/container/path/to/pylibROM allows us to share only one directory in the container with the host directory:

• Change /host/path/to/pylibROM to the pylibROM repo path in your LC machine.
• Change /container/path/to/pylibROM to any directory path that you'd like to locate pylibROM within the container.

Once you are in the container, you can try installing pylibROM:

pip install /container/path/to/pylibROM --global-option="--librom_dir=/env/dependencies/libROM" --verbose