mdi-group containers

This repository is the source-of-truth for container recipes used by mdi-group (Docker + Apptainer/Singularity). Images are published to GitHub Container Registry (GHCR) under ghcr.io/mdi-group/....

Images

Image	GHCR	Notes
lammps-mace	ghcr.io/mdi-group/lammps-mace	LAMMPS + KOKKOS(CUDA) + ML-IAP + MACE (A100/sm80)
lammps-macefield	ghcr.io/mdi-group/lammps-macefield	LAMMPS + KOKKOS(CUDA) + ML-IAP + MACE-Field (A100/sm80)

Each image lives in its own folder with:

• a Dockerfile
• a per-image README.md
• optional examples/ (Slurm scripts, test inputs, etc.)

Pulling images

Docker:

docker pull ghcr.io/mdi-group/<image>:<tag>

Apptainer/Singularity (common on HPC):

apptainer pull <image>.sif docker://ghcr.io/mdi-group/<image>:<tag>

Building locally (developer workflow)

From the repo root:

docker build -t <image>:dev ./<image>

Examples:

docker build -t lammps-mace:dev ./lammps-mace
docker build -t lammps-macefield:dev ./lammps-macefield

Publishing (recommended)

Publishing is handled by GitHub Actions workflows in .github/workflows/. Pushing to main (or tags, depending on workflow) builds and pushes to GHCR.

Why CI publish?

• The GHCR package gets linked to this repository automatically.
• You get consistent labels/tags and a single place for provenance.

Conventions

• Folder name == image name (e.g. lammps-mace/ → ghcr.io/mdi-group/lammps-mace)
• Prefer explicit, informative tags (CUDA + upstream versions), and keep latest for default-branch builds only.
• Include org.opencontainers.image.source label in Dockerfiles:
  • https://github.com/mdi-group/containers

Support / contributions

• Open issues/PRs in this repo.
• Include reproducible build/run instructions in the image README.