main.yml

name: ci

on:
  push:
    branches:
      - "master"

jobs:
  build:
    runs-on: ubuntu-latest
    steps:
      -
        name: Checkout
        uses: actions/checkout@v3
      -
        name: Login to Docker Hub
        uses: docker/login-action@v2
        with:
          username: ${{ secrets.DOCKERHUB_USERNAME }}
          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: .
          file: ./Dockerfile-BPP
          build-args: |
            CondaFile=environment.yaml
          #push: true
          push: false
          tags: psi4/psi4:latest,psi4/psi4:1.8.0,psi4/psi4:1.8
          #tags: ${{ secrets.DOCKERHUB_USERNAME }}/psi4:latest
      -
        name: List
        if: false
        run: |
          docker run ${{ secrets.DOCKERHUB_USERNAME }}/clockbox:latest micromamba list --json
      -
        name: Test
        run: |
          docker run ${{ secrets.DOCKERHUB_USERNAME }}/psi4:latest psi4 --version
          docker run ${{ secrets.DOCKERHUB_USERNAME }}/psi4:latest pytest -v /opt/conda/lib/python3.10/site-packages/psi4/tests/ --color yes -n auto -m smoke
      - 
        name: Set up Apptainer
        uses: eWaterCycle/setup-apptainer@v2
        with:
          apptainer-version: 1.1.2
      - 
        name: Run an apptainer container
        #run: apptainer run docker://alpine cat /etc/os-release
        run: apptainer build psi4-1.8.sif docker-daemon:${{ secrets.DOCKERHUB_USERNAME }}/psi4:latest
      -
        name: Test Apptainer
        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: ${{ 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}