Docker.yml

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/psi4:1.9.1,psi4/psi4:1.9'
    defaults:
      run:
        shell: bash -l {0}
    runs-on: ${{ matrix.cfg.runs-on }}
    name: "Docker • 🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.platform }}"

    steps:
      - uses: actions/checkout@v3

      - name: Specialize Python
        working-directory: docker
        run: |
            cat environment.yaml
            sed -i.bak 's/- python=3.8/- python=${{ matrix.cfg.python-version }}/g' environment.yaml
            cat environment.yaml

      - name: Login to Docker Hub
        uses: docker/login-action@v2
        with:
          username: psi4
          password: ${{ secrets.DOCKERHUB_TOKEN }}

      - name: Set up Docker Buildx
        uses: docker/setup-buildx-action@v2

      - name: Build and push
        uses: docker/build-push-action@v4
        with:
          context: ./docker
          build-args: |
            CondaFile=environment.yaml
          push: true
          tags: ${{ matrix.cfg.tags }}
          #tags: psi4/psi4:latest,psi4/psi4:1.8.0,psi4/psi4:1.8

      - name: Test
        run: |
          docker run psi4/psi4:latest psi4 --version
          docker run psi4/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:psi4/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
        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