Provide a guide on how to run the images on Expanse.

Author: shyuep

README.md

@@ -20,4 +20,57 @@ If you need to get a file out of your docker container, use:
 docker cp test:<filename> .
 ```
 
+# Running on HPC such as Expanse or NERSC
+
+SDSC and NERSC uses singularity. You will first need to build a singularity image from the docker images.
+
+## Building the SIF
+
+SSH to the cluster and start an interactive session with enough memory, e.g.:
+
+```shell
+srun -N 1 -n 1 -c 4 --mem 50G -p condo -q condo -A <allocation> -t 4:00:00 --pty /bin/bash
+```
+
+or if you are using the `hotel` queue:
+
+```shell
+srun -N 1 -n 1 -c 4 --mem 50G -p hotel -q hotel -A <allocation> -t 4:00:00 --pty /bin/bash
+```
+
+Next pull the docker container.
+
+```shell
+module load singularitypro
+singularity pull --disable-cache docker://materialsvirtuallab/matml
+```
+
+You should see a `matml_latest.sif` file in your directory. Exit the interactive shell.
+
+## Running jobs using the SIF container
+
+You can now run a job using the SIF container. An example script is given below:
+
+```bash
+#!/bin/bash
+#SBATCH --job-name="singularity"
+#SBATCH -t 00:05:00
+#SBATCH --nodes=1
+#SBATCH --tasks-per-node=1
+#SBATCH -o sing.out
+#SBATCH -e sing.err
+##SBATCH -p hotel
+#SBATCH --qos hotel
+#SBATCH -A <allocation>
+#SBATCH --export=ALL
+
+export OMP_NUM_THREADS=1
+
+module load singularitypro
+
+IMAGE=/tscc/nfs/home/shyuep/test_singularity/matml_latest.sif
+
+singularity exec $IMAGE python script.py
+```
+
 [Materials Virtual Lab Docker Repository]: https://hub.docker.com/orgs/materialsvirtuallab/repositories