Update lammps.

Author: shyuep

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

@@ -0,0 +1,39 @@
+name: Docker - lammps_gnnp - latest
+
+on:
+  push:
+    branches: [ main ]
+    paths:
+      - docker/Dockerfile.lammps
+  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.lammps
+          push: true
+          tags: materialyzeai/lammps:latest
+      - name: Image digest
+        run: echo ${{ steps.docker_build.outputs.digest }}

docker/Dockerfile.lammps

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+# We start from a uv image to make life easier.
+FROM ghcr.io/astral-sh/uv:python3.12-bookworm-slim
+
+RUN apt-get update -y && apt-get install -y \
+    build-essential \
+    git \
+    cmake \
+    g++ \
+    openmpi-bin \
+    python3 \
+    python3-venv \
+    hdf5-tools \
+    ffmpeg \
+    python3-dev \
+    python3-pip \
+    python3-pkg-resources \
+    python3-setuptools \
+    rsync \
+    ssh \
+    clang-format \
+    libopenmpi-dev
+
+RUN mkdir -p code && \
+    cd code && \
+    git clone https://github.com/lammps/lammps.git && \
+    mkdir -p lammps/build-serial && \
+    cd lammps/build-serial && \
+    cmake -C ../cmake/presets/basic.cmake -D BUILD_SHARED_LIBS=on -D LAMMPS_EXCEPTIONS=on -D PKG_PYTHON=on -D PKG_ML-GNNP=on -D PKG_ML-SNAP=on -D PKG_EXTRA-COMPUTE=on -D PKG_EXTRA-FIX=on -D PKG_MANYBODY=on -D PKG_EXTRA-DUMP=on -D PKG_MOLECULE=on ../cmake && \
+    make && \
+    make install && \
+    cp lmp /usr/local/bin
+
+ENV PATH="/usr/local/bin:${PATH}"
+ENV PYTHONPATH="/code/lammps/src/ML-GNNP"