Merge pull request #27 from Becksteinlab/update-lammps-branch #29
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| # | |
| name: Create and publish a Docker image | |
| # Configures this workflow to run every time a change is pushed to the branch called `release`. | |
| on: | |
| push: | |
| branches: ['main'] | |
| # Defines two custom environment variables for the workflow. These are used for the Container registry domain, and a name for the Docker image that this workflow builds. | |
| env: | |
| REGISTRY: ghcr.io | |
| IMAGE_NAME: ${{ github.repository }} | |
| # There is a single job in this workflow. It's configured to run on the latest available version of Ubuntu. | |
| jobs: | |
| build-common-image: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| arch: [amd64] | |
| build: ["common-cpu", "common-gpu"] | |
| permissions: | |
| contents: read | |
| packages: write | |
| steps: | |
| - name: Free disk space | |
| uses: jlumbroso/free-disk-space@main | |
| with: | |
| android: true | |
| dotnet: true | |
| haskell: true | |
| large-packages: true | |
| swap-storage: true | |
| - name: Checkout repository | |
| uses: actions/checkout@v4 | |
| - name: Log in to the Container registry | |
| uses: docker/login-action@v3 | |
| with: | |
| registry: ${{ env.REGISTRY }} | |
| username: ${{ github.actor }} | |
| password: ${{ secrets.GITHUB_TOKEN }} | |
| - name: Option | |
| id: option | |
| run: | | |
| if [ "${{ matrix.build }}" == "common-cpu" ]; then | |
| echo GMX_OPTS= >> $GITHUB_ENV | |
| echo LMP_OPTS= >> $GITHUB_ENV | |
| echo NAMD_OPTS= >> $GITHUB_ENV | |
| echo DOCKERFILE="CPU.Dockerfile" >> $GITHUB_ENV | |
| else | |
| echo GMX_OPTS="-DGMX_GPU=CUDA" >> $GITHUB_ENV | |
| echo LMP_OPTS="-DPKG_GPU=on -DGPU_API=cuda" >> $GITHUB_ENV | |
| echo NAMD_OPTS="--with-cuda" >> $GITHUB_ENV | |
| echo DOCKERFILE="GPU.Dockerfile" >> $GITHUB_ENV | |
| fi | |
| - name: Extract metadata (tags, labels) for Docker | |
| id: meta | |
| uses: docker/metadata-action@v5 | |
| with: | |
| images: ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }} | |
| - name: Build and push Docker image | |
| uses: docker/build-push-action@v5 | |
| with: | |
| context: ./docker/common | |
| file: ./docker/common/${{ env.DOCKERFILE }} | |
| push: true | |
| tags: ${{ steps.meta.outputs.tags }}-${{ matrix.build }} | |
| labels: ${{ steps.meta.outputs.labels }} | |
| build-args: | | |
| GMX_OPTS="${{ env.GMX_OPTS }}" | |
| LMP_OPTS="${{ env.LMP_OPTS }}" | |
| CUDA_VER=12.4.1 | |
| DISTRO_ARCH=${{ matrix.arch }} | |
| DISTRO_VER=22.04 | |
| DISTRO_NAME=ubuntu | |
| - name: Build and push private NAMD Docker image | |
| uses: docker/build-push-action@v5 | |
| with: | |
| context: ./docker/namd | |
| file: ./docker/namd/${{ env.DOCKERFILE }} | |
| push: true | |
| tags: ghcr.io/becksteinlab/streaming-namd-docker:main-${{ matrix.build }} | |
| labels: ${{ steps.meta.outputs.labels }} | |
| build-args: | | |
| NAMD_OPTS="${{ env.NAMD_OPTS }}" | |
| CUDA_VER=12.4.1 | |
| DISTRO_ARCH=${{ matrix.arch }} | |
| DISTRO_VER=22.04 | |
| DISTRO_NAME=ubuntu | |
| secrets: | | |
| NAMD_ACCESS_TOKEN=${{ secrets.NAMD_ACCESS_TOKEN }} |