Merge pull request #27 from PSDI-UK/gmx-plumed-patch #32
Workflow file for this run
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| name: Build and Push containers | |
| on: | |
| push: | |
| tags: | |
| - '*' | |
| jobs: | |
| base-build: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| os: ["ubuntu:22.04"] | |
| python: [3.11.0] | |
| aiida-core: [2.5.0, 2.5.1, 2.5.2, 2.6.1, 2.6.2, 2.6.3] | |
| postgres: [15.1] | |
| rabbitmq: [3.10.14] | |
| name: aiida-${{ matrix.aiida-core }}-python-${{ matrix.python }} | |
| steps: | |
| - name: Authenticate with harbor | |
| uses: docker/login-action@v3 | |
| with: | |
| registry: harbor.stfc.ac.uk | |
| username: ${{ secrets.HARBOR_USERNAME }} | |
| password: ${{ secrets.HARBOR_PASSWORD }} | |
| - uses: actions/checkout@v4 | |
| - name: Build and Push image to Harbor | |
| run: | | |
| docker build ./base --build-arg BASE_IMAGE=${{ matrix.os }} --build-arg PYTHON_VERSION=${{ matrix.python }} --build-arg AIIDA_VERSION=${{ matrix.aiida-core }} --build-arg PGSQL_VERSION=${{ matrix.postgres }} --build-arg RMQ_VERSION=${{ matrix.rabbitmq }} -t harbor.stfc.ac.uk/psdi-pathfinder4/aiida-testbase:$(date +'%Y-%m-%d')-aiida${{ matrix.aiida-core }}-py${{ matrix.python }} | |
| docker push harbor.stfc.ac.uk/psdi-pathfinder4/aiida-testbase:$(date +'%Y-%m-%d')-aiida${{ matrix.aiida-core }}-py${{ matrix.python }} | |
| amber-build: | |
| needs: base-build | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| base: [aiida2.5.0-py3.11.0, | |
| aiida2.5.1-py3.11.0, | |
| aiida2.5.2-py3.11.0, | |
| aiida2.6.1-py3.11.0, | |
| aiida2.6.2-py3.11.0, | |
| aiida2.6.3-py3.11.0] | |
| amber: [23, 24] | |
| name: base-${{ matrix.base }}-amber-${{ matrix.amber }} | |
| steps: | |
| - name: Authenticate with harbor | |
| uses: docker/login-action@v3 | |
| with: | |
| registry: harbor.stfc.ac.uk | |
| username: ${{ secrets.HARBOR_USERNAME }} | |
| password: ${{ secrets.HARBOR_PASSWORD }} | |
| - uses: actions/checkout@v4 | |
| - name: Build and Push image to Harbor | |
| env: | |
| AMBERPATH: ${{ secrets.AMBER_DL_PATH }} | |
| run: | | |
| docker build ./amber --build-arg BASE_IMAGE=$(date +'%Y-%m-%d')-${{ matrix.base }} --build-arg AMBER_VERSION=${{ matrix.amber }} --build-arg AMBER_DL_PATH=$AMBERPATH -t harbor.stfc.ac.uk/psdi-pathfinder4/aiida-testbase:$(date +'%Y-%m-%d')-${{ matrix.base }}-amber${{ matrix.amber }} | |
| docker push harbor.stfc.ac.uk/psdi-pathfinder4/aiida-testbase:$(date +'%Y-%m-%d')-${{ matrix.base }}-amber${{ matrix.amber }} | |
| gromacs-build: | |
| needs: base-build | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| base: [aiida2.5.0-py3.11.0, | |
| aiida2.5.1-py3.11.0, | |
| aiida2.5.2-py3.11.0, | |
| aiida2.6.1-py3.11.0, | |
| aiida2.6.2-py3.11.0, | |
| aiida2.6.3-py3.11.0] | |
| gromacs: [2024.2] | |
| name: aiida-${{ matrix.base }}-gromacs-${{ matrix.gromacs }} | |
| steps: | |
| - name: Authenticate with harbor | |
| uses: docker/login-action@v3 | |
| with: | |
| registry: harbor.stfc.ac.uk | |
| username: ${{ secrets.HARBOR_USERNAME }} | |
| password: ${{ secrets.HARBOR_PASSWORD }} | |
| - uses: actions/checkout@v4 | |
| - name: Build and Push image to Harbor | |
| run: | | |
| docker build ./gromacs --build-arg BASE_IMAGE=$(date +'%Y-%m-%d')-${{ matrix.base }} --build-arg GMX_VERSION=${{ matrix.gromacs }} -t harbor.stfc.ac.uk/psdi-pathfinder4/aiida-testbase:$(date +'%Y-%m-%d')-${{ matrix.base }}-gromacs${{ matrix.gromacs }} | |
| docker push harbor.stfc.ac.uk/psdi-pathfinder4/aiida-testbase:$(date +'%Y-%m-%d')-${{ matrix.base }}-gromacs${{ matrix.gromacs }} |