Add DGL versions.

Author: shyuep

.github/workflows/dockerhub-matgl-latest.yml

@@ -34,6 +34,6 @@ jobs:
           context: .
           file: docker/Dockerfile.matgl
           push: true
-          tags: materialsvirtuallab/matgl:latest
+          tags: materialyzeai/matgl:latest
       - name: Image digest
         run: echo ${{ steps.docker_build.outputs.digest }}

.github/workflows/dockerhub-matgl.dgl-latest.yml

@@ -0,0 +1,39 @@
+name: Docker - matgl - latest
+
+on:
+  push:
+    branches: [ main ]
+    paths:
+      - docker/Dockerfile.matgl.dgl
+  workflow_dispatch:
+    inputs:
+      task:
+        type: choice
+        options: [build]
+        default: dockerhub
+        description: Run build and push.
+
+jobs:
+  dockerhub:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - name: Login to DockerHub
+        uses: docker/login-action@v3
+        with:
+          username: ${{ secrets.DOCKER_HUB_USER }}
+          password: ${{ secrets.DOCKER_HUB_ACCESS_TOKEN }}
+      - name: Set up QEMU
+        uses: docker/setup-qemu-action@v3
+      - name: Set up Docker Buildx
+        uses: docker/setup-buildx-action@v3
+      - name: Build and push
+        uses: docker/build-push-action@v6
+        with:
+          platforms: linux/amd64,linux/arm64
+          context: .
+          file: docker/Dockerfile.matgl.dgl
+          push: true
+          tags: materialyzeai/matgl:latest-dgl
+      - name: Image digest
+        run: echo ${{ steps.docker_build.outputs.digest }}

.github/workflows/dockerhub-matml.dgl-latest.yml

@@ -0,0 +1,39 @@
+name: Docker - matml - latest
+
+on:
+  push:
+    branches: [ main ]
+    paths:
+      - docker/Dockerfile.matml.dgl
+  workflow_dispatch:
+    inputs:
+      task:
+        type: choice
+        options: [build]
+        default: dockerhub
+        description: Run build and push.
+
+jobs:
+  dockerhub:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - name: Login to DockerHub
+        uses: docker/login-action@v3
+        with:
+          username: ${{ secrets.DOCKER_HUB_USER }}
+          password: ${{ secrets.DOCKER_HUB_ACCESS_TOKEN }}
+      - name: Set up QEMU
+        uses: docker/setup-qemu-action@v3
+      - name: Set up Docker Buildx
+        uses: docker/setup-buildx-action@v3
+      - name: Build and push
+        uses: docker/build-push-action@v6
+        with:
+          platforms: linux/amd64,linux/arm64
+          context: .
+          file: docker/Dockerfile.matml.dgl
+          push: true
+          tags: materialyzeai/matml:latest-dgl
+      - name: Image digest
+        run: echo ${{ steps.docker_build.outputs.digest }}

docker/Dockerfile.matgl

@@ -1,3 +1,3 @@
 FROM ghcr.io/astral-sh/uv:python3.12-bookworm
 
-RUN uv pip install --system matgl>=2.2.0
+RUN uv pip install --system matgl>=2.2.1

docker/Dockerfile.matml.dgl

@@ -0,0 +1,7 @@
+# We start from a uv image to make life easier.
+FROM materialyzeai/lammps_gnnp:latest
+
+ENV MATGL_BACKEND=DGL
+
+RUN uv pip install --system matgl>=2.2.1 matcalc matpes
+RUN uv pip install --system dgl==2.1.0 torch==2.2.0 torchdata==0.7.1