Update environment.yaml #4
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| name: Docker | |
| on: | |
| push: | |
| paths: | |
| - 'docker/environment.yaml' | |
| - '.github/workflows/Docker.yml' | |
| jobs: | |
| build-docker: | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| cfg: | |
| - runs-on: ubuntu-latest | |
| platform: linux-64 | |
| python-version: '3.10' | |
| tags: 'psi4/psi4:latest,psi4/psi4:1.8.2,psi4/psi4:1.8' | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| runs-on: ${{ matrix.cfg.runs-on }} | |
| name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.platform }}" | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Login to Docker Hub | |
| uses: docker/login-action@v2 | |
| with: | |
| username: ${{ secrets.DOCKERHUB_USERNAME }} | |
| password: ${{ secrets.DOCKERHUB_TOKEN }} | |
| - name: Specialize Python | |
| run: | | |
| cd docker/ | |
| sed -i.bak 's/- python=3.8/- python=${{ matrix.cfg.python-version }}/g' environment.yaml | |
| cat environment.yaml | |
| - name: Set up Docker Buildx | |
| uses: docker/setup-buildx-action@v2 | |
| - name: Build and push | |
| uses: docker/build-push-action@v4 | |
| with: | |
| context: ./docker | |
| #file: docker/Dockerfile | |
| build-args: | | |
| CondaFile=environment.yaml | |
| push: false | |
| tags: ${{ matrix.cfg.tags }} | |
| #tags: psi4/psi4:latest,psi4/psi4:1.8.0,psi4/psi4:1.8 | |
| #tags: ${{ secrets.DOCKERHUB_USERNAME }}/psi4:latest | |
| - name: Test | |
| run: | | |
| docker run ${{ secrets.DOCKERHUB_USERNAME }}/psi4:latest psi4 --version | |
| docker run ${{ secrets.DOCKERHUB_USERNAME }}/psi4:latest pytest -v /opt/conda/lib/python${{ matrix.cfg.python-version }}/site-packages/psi4/tests/ --color yes -n auto -m smoke | |
| - name: Set up Apptainer | |
| if: false | |
| uses: eWaterCycle/setup-apptainer@v2 | |
| with: | |
| apptainer-version: 1.1.2 | |
| - name: Run an apptainer container | |
| if: false | |
| #run: apptainer run docker://alpine cat /etc/os-release | |
| run: apptainer build psi4-1.8.sif docker-daemon:${{ secrets.DOCKERHUB_USERNAME }}/psi4:latest | |
| - name: Test Apptainer | |
| if: false | |
| run: | | |
| apptainer run psi4-1.8.sif psi4 --version | |
| apptainer run psi4-1.8.sif pytest -v /opt/conda/lib/python3.10/site-packages/psi4/tests/ --color yes -n auto -m smoke | |
| - name: Archive Apptainer Image | |
| if: false | |
| #if: ${{ github.repository == 'psi4/psi4' }} | |
| uses: actions/upload-artifact@v2 | |
| with: | |
| name: apptainer_sif | |
| path: | | |
| psi4-1.8.sif | |
| retention-days: 1 | |
| - name: Push to Sylabs | |
| if: false | |
| run: apptainer push psi4-1.8.sif library://psi4/psi4/psi4-1.8:latest | |
| #$ singularity push my-container.sif library://your-name/project-dir/my-container:latest | |
| #singularity push my-container.sif library://your-name/project-dir/my-container:latest | |
| #singularity push -U image.sif library://your-username/project-dir/my-container:tags | |
| #apptainer push /home/user/my.sif library://user/collection/my.sif:latest | |
| # #!/bin/bash | |
| # set -eu | |
| # CONDA_FILE="${1}" | |
| # FILE_BASE="${1//.yaml/}" | |
| # PROGRAM="${FILE_BASE//_*/}" | |
| # VERSION="${FILE_BASE//*_/}" | |
| # MANIFEST="${FILE_BASE}.manifest" | |
| # DOCKER_TAG="${PROGRAM}:${VERSION}" | |
| # if [[ ! -f "${CONDA_FILE}" ]] | |
| # then | |
| # echo "File ${CONDA_FILE} does not exist or is not a file" | |
| # exit 1 | |
| # fi | |
| # echo "--------------------------------------------------------" | |
| # echo "Conda file: ${CONDA_FILE}" | |
| # echo "Program: ${PROGRAM}" | |
| # echo "Version: ${VERSION}" | |
| # echo "--------------------------------------------------------" | |
| # docker build . --build-arg CondaFile="${CONDA_FILE}" -t "${DOCKER_TAG}" | |
| # docker run ${DOCKER_TAG} micromamba list --json > "${MANIFEST}" | |
| # apptainer build ${FILE_BASE}.sif docker-daemon:${DOCKER_TAG} |