Update README.md #47
Workflow file for this run
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| name: Build Docker image | |
| # Configures this workflow to run every time a change is pushed to the branch called `release`. | |
| on: | |
| pull_request: | |
| branches: ['main'] | |
| # There is a single job in this workflow. It's configured to run on the latest available version of Ubuntu. | |
| jobs: | |
| build-gromacs-image: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| arch: [amd64] | |
| tag_suffix: [GPU, GPU-Thread-MPI, GPU-Node-MPI] | |
| # Sets the permissions granted to the `GITHUB_TOKEN` for the actions in this job. | |
| permissions: | |
| contents: read | |
| 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: Convert compiler options to simple tag suffix | |
| id: GMX_OPTS | |
| run: | | |
| if [[ "${{ matrix.tag_suffix }}" == "GPU-Thread-MPI" ]]; then | |
| echo GMX_OPTS="-DGMX_GPU=CUDA -DGMX_THREAD_MPI=ON" >> $GITHUB_ENV | |
| elif [[ "${{ matrix.tag_suffix }}" == "GPU-Node-MPI" ]]; then | |
| echo GMX_OPTS="-DGMX_GPU=CUDA -DGMX_MPI=ON" >> $GITHUB_ENV | |
| elif [[ "${{ matrix.tag_suffix }}" == "GPU" ]]; then | |
| echo GMX_OPTS="-DGMX_GPU=CUDA -DGMX_MPI=OFF" >> $GITHUB_ENV | |
| fi | |
| - name: Build and push Docker image | |
| uses: docker/build-push-action@v5 | |
| with: | |
| context: ./docker/gromacs | |
| push: false | |
| build-args: | |
| GMX_OPTS=${{ matrix.GMX_OPTS }} | |
| build-lammps-image: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| arch: [amd64] | |
| tag_suffix: ["GPU-Node-MPI", "GPU"] | |
| # Sets the permissions granted to the `GITHUB_TOKEN` for the actions in this job. | |
| permissions: | |
| contents: read | |
| 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: Convert compiler options to simple tag suffix | |
| id: LMP_OPTS | |
| run: | | |
| if [[ "${{ matrix.tag_suffix }}" == "GPU-Node-MPI" ]]; then | |
| echo LMP_OPTS="-D PKG_GPU=on -D GPU_API=cuda -D BUILD_MPI=yes" >> $GITHUB_ENV | |
| elif [[ "${{ matrix.tag_suffix }}" == "GPU" ]]; then | |
| echo LMP_OPTS="-D PKG_GPU=on -D GPU_API=cuda -D BUILD_MI=no" >> $GITHUB_ENV | |
| fi | |
| - name: Build and push Docker image | |
| uses: docker/build-push-action@v5 | |
| with: | |
| context: ./docker/lammps | |
| push: false | |
| build-args: | | |
| LMP_OPTS=${{ matrix.LMP_OPTS }} | |
| build-common-image: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| arch: [amd64] | |
| build: ["Common-CPU", "Common-GPU"] | |
| permissions: | |
| contents: read | |
| 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: Option | |
| id: option | |
| run: | | |
| if [ "${{ matrix.build }}" == "Common-CPU" ]; then | |
| echo GMX_OPTS= >> $GITHUB_ENV | |
| echo LMP_OPTS= >> $GITHUB_ENV | |
| echo DOCKERFILE="Dockerfile.cpu" >> $GITHUB_ENV | |
| else | |
| echo GMX_OPTS="-DGMX_GPU=CUDA" >> $GITHUB_ENV | |
| echo LMP_OPTS="-DPKG_GPU=on -DGPU_API=cuda" >> $GITHUB_ENV | |
| echo DOCKERFILE="Dockerfile.gpu" >> $GITHUB_ENV | |
| fi | |
| - name: Build and push Docker image | |
| uses: docker/build-push-action@v5 | |
| with: | |
| context: ./docker/common | |
| push: false | |
| file: ./docker/common/${{ env.DOCKERFILE }} | |
| build-args: | | |
| GMX_OPTS=${{ env.GMX_OPTS }} | |
| LMP_OPTS=${{ env.LMP_OPTS }} |