https://github.com/materialsvirtuallab/matml
Tools for managing the MatML ecosystem
https://github.com/materialsvirtuallab/matml
Last synced: 4 months ago
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Tools for managing the MatML ecosystem
- Host: GitHub
- URL: https://github.com/materialsvirtuallab/matml
- Owner: materialsvirtuallab
- License: bsd-3-clause
- Created: 2025-04-01T20:08:28.000Z (6 months ago)
- Default Branch: main
- Last Pushed: 2025-06-02T20:09:05.000Z (4 months ago)
- Last Synced: 2025-06-03T10:07:09.147Z (4 months ago)
- Language: Python
- Size: 87.9 KB
- Stars: 5
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# Introduction
This repository provides tools for managing the MatML ecosystem, including building of Docker images.
# Available Docker Images
All docker images are at the [Materials Virtual Lab Docker Repository].
# Running code
Assuming you have your script `script.py` in the current directory, you can run it using:
```docker
docker run --name test -v .:/work -t materialsvirtuallab/matml python /work/script.py
```
If you need to get a file out of your docker container, use:
```docker
docker cp test: .
```
# 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 -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 -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
#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