gromacs #9
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| name: gromacs | |
| on: | |
| workflow_dispatch: | |
| jobs: | |
| gromacs-build: | |
| runs-on: ubuntu-24.04 | |
| strategy: | |
| matrix: | |
| aiida-core: [2.6.1, 2.6.2, 2.6.3] | |
| gromacs: [2025.4] | |
| python: [3.11] | |
| plumed: [2.9.2] | |
| name: py${{ matrix.python }}-aiida${{ matrix.aiida-core }}-gromacs${{ matrix.gromacs }} | |
| steps: | |
| - name: prepare tag | |
| id: date | |
| run: | | |
| echo "tag=$(date +'%Y-%m-%d')-py${{ matrix.python }}-aiida${{ matrix.aiida-core }}-gromacs${{ matrix.gromacs }}" >> $GITHUB_OUTPUT | |
| - name: checkout | |
| uses: actions/checkout@v6.0.2 | |
| - name: Authenticate with GHCR | |
| uses: docker/login-action@v3.6.0 | |
| with: | |
| registry: ghcr.io | |
| username: ${{ github.repository_owner }} | |
| password: ${{ secrets.BUILD_TOKEN }} | |
| - name: Set up Docker Buildx | |
| uses: docker/setup-buildx-action@v3.12.0 | |
| - name: Build and push | |
| uses: docker/build-push-action@v6.18.0 | |
| with: | |
| file: ./gromacs/Dockerfile | |
| build-args: | | |
| AIIDAVERSION=${{ matrix.aiida-core }} | |
| GMXVERSION=${{ matrix.gromacs }} | |
| PLUMEDVERSION=${{ matrix.plumed }} | |
| PYTHONVERSION=${{ matrix.python }} | |
| tags: ghcr.io/${{ vars.ORG_REPO }}/aiida-gromacs-testenv:${{ steps.date.outputs.tag }} | |
| push: true |