cross_compile.yml

name: nwchem_crosscompile_docker

on:
  schedule:
    - cron: '59 15 * * FRI'
  repository_dispatch:
    types: [backend_automation]
  workflow_dispatch:

jobs:
  docker_schedule:
    if: (github.event_name == 'workflow_dispatch') || (github.event_name == 'schedule')
    strategy:
        fail-fast: false
        matrix:
          folder:
            - nwchem-cross
          archs:
            - linux/amd64
            - linux/arm64
            - linux/ppc64le
            - linux/riscv64
            - linux/s390x
          fc: [ gfortran]
          branch:
            - master
            - hotfix/release-7-2-0
    runs-on: ubuntu-latest
    timeout-minutes: 420
    outputs:
      tag: ${{ steps.env_tag.outputs.tag }}
      tag_noarch: ${{ steps.env_tag_noarch.outputs.tag_noarch }}
    steps:
      - name: Checkout
        uses: actions/checkout@v4
      - name: Setup cache
        id: setup-cache
        uses: actions/cache@v4
        with:
          path: |
            ~/cache
          key: ${{ matrix.folder}}-${{ matrix.fc}}/${{ matrix.archs}}-nwchemdockercross-v001
      - name: Qemu
        id: qemu
        uses: docker/setup-qemu-action@v3
        with:
          image: tonistiigi/binfmt:latest
          platforms: ${{ matrix.archs }}
      - name: Available platforms
        run: echo ${{ steps.qemu.outputs.platforms }}
      - name: Set up Docker Buildx
        uses: docker/setup-buildx-action@v3
        with:
          driver-opts: |
              image=moby/buildkit:v0.11.6
              network=host
          buildkitd-flags: --debug
      - name: Login to GitHub Container Registry
        if: ${{ github.actor == github.repository_owner }}
        uses: docker/login-action@v3
        with:
          registry: ghcr.io
          username: ${{ github.actor }}
          password: ${{ secrets.GITHUB_TOKEN }}
      - name: Get Arch
        id: get-arch
        run: |
          echo "arch=$(echo ${{matrix.archs }} | sed 's/linux//'|sed  's/\///g' )" >> $GITHUB_ENV
        shell: bash
      - name: FC tag
        id: fc-tag
        run: |
          if [[ ${{ matrix.fc }} == 'gfortran'  ]]; then 
            echo "fc="  >> $GITHUB_ENV
          else 
            echo "fc=$(echo -${{matrix.fc }}  )"   >> $GITHUB_ENV
          fi
        shell: bash
      - name: fetch cache
        if: (steps.setup-cache.outputs.cache-hit == 'true')
        run: |
          cd ${{ matrix.folder }}
          ls -lrta
          if [[ -f ~/cache/libext.tar.bz2 ]]; then \
          echo "libext cache present" ; \
          mkdir -p cache|| true ; \
          rsync -av ~/cache/libext* cache/. ; \
          echo "libext cache fetched" ; \
          if [[ -f ~/cache/simint.tar.bz2 ]]; then \
          echo "simint cache present" ; \
          mkdir -p cache|| true ; \
          rsync -av ~/cache/simint* cache/. ; \
          echo "simint cache fetched" ; \
          fi
          ls -l cache/ ; \
          echo "======" ; \
          fi
          echo "cache_hit=Y" >> $GITHUB_ENV
      - name: negative-cache-hit-reporter
        if: (steps.setup-cache.outputs.cache-hit != 'true')
        run: |
          echo "cache_hit=N" >> $GITHUB_ENV
      - name: nwchem version tag
        run: |
          if [[ ${{ matrix.branch }} ==  master ]]; then
            echo "nwversion=dev" >> $GITHUB_ENV
          elif [[ ${{ matrix.branch }} ==  hotfix/release-7-2-0 ]]; then
            echo "nwversion=720" >> $GITHUB_ENV
          else
            echo "nwversion=unknown" >> $GITHUB_ENV
          fi
        shell: bash
      - name: docker tag noarch
        run: |
          echo "tag_noarch=ghcr.io/${{ github.actor }}/nwchemcross-${{ env.nwversion }}${{ env.fc }}" >> $GITHUB_ENV
        shell: bash
      - name: docker tag
        run: |
          echo "tag=${{ env.tag_noarch }}:${{ env.arch }}" >> $GITHUB_ENV
        shell: bash
      - name: echo docker tag to env
        id: env_tag
        run:
          echo "tag=${{ env.tag }}" >> $GITHUB_OUTPUT
      - name: echo docker tag_noarch to env
        id: env_tag_noarch
        run:
          echo "tag_noarch=${{ env.tag_noarch }}" >> $GITHUB_OUTPUT
      - name: build date
        id: build-date
        run: |
          echo "date=$(TZ=America/Los_Angeles date +%Y%m%d_%H%M%S)" >> $GITHUB_ENV
      - name: print env
        run: |
            echo "GITHUB_ENV" `cat $GITHUB_ENV`
            echo " tag " ${{ env.tag }}
      - name: modify Dockerfile
        run: |
            cd ${{ matrix.folder }}
            ls
            if [[ ${{ matrix.archs }} ==  'linux/riscv64' ]]; then
            sed -e "s/FROM\ ubuntu\:jammy\ AS\ relink/FROM\ riscv64\/ubuntu\:jammy\ AS\ relink/"  Dockerfile > Dockerfile.new
            sed -e "s/FROM\ ubuntu\:jammy\ AS\ push/FROM\ riscv64\/ubuntu\:jammy\ AS\ push/"  Dockerfile.new > Dockerfile
            grep FROM Dockerfile
            fi
      - name: build_schedule
        uses: docker/build-push-action@v5
        with:
          push: ${{ github.actor == github.repository_owner }}
          provenance: false
          context: ${{ matrix.folder }}
          shm-size: 256m
          platforms: ${{ matrix.archs }}
          tags: |
            ${{ env.tag }}
            ${{ env.tag }}-${{ env.date }}
          build-args: |
            FC=${{ matrix.fc }}
            NWCHEM_BRANCH=${{ matrix.branch }}
            CACHE_HIT=${{ env.cache_hit }}
            GITHUB_REPOSITORY_OWNER=${{ github.repository_owner }}
      - name: load and test image
        if:  ( github.actor == github.repository_owner )
        run: |
          sleep 30s
          docker pull ${{ env.tag }}
          cd /tmp
          umask u=rwx,g=rwx,o=rwx
          umask -S
          git clone --no-checkout https://github.com/nwchemgit/nwchem
          cd nwchem
          git sparse-checkout init --cone
          git sparse-checkout set QA
          git checkout
          cd QA
          docker run --shm-size 256m --rm --platform ${{matrix.archs }} \
          --user 0 --privileged \
          -w /opt/nwchem/QA \
          -e NWCHEM_EXECUTABLE=/opt/nwchem/bin/nwchem \
          --entrypoint='/opt/nwchem/QA/runtests.mpi.unix' \
          -v `pwd`:/opt/nwchem/QA ${{ env.tag }} \
          dft_he2+ h2o_dk cosmo_h3co 

      - name: store cache
        if:  ( github.actor == github.repository_owner )
        run: |
            mkdir -p ~/cache/
            docker run --privileged --user 0 --rm --platform ${{matrix.archs }} \
            --entrypoint='/bin/cp' -v ~/cache:/data \
            ${{ env.tag }} \
            -rp /opt/nwchem/src/libext/libext.tar.bz2 /data/.  || true
            docker run --privileged --user 0 --rm --platform ${{matrix.archs }} \
            --entrypoint='/bin/cp' -v ~/cache:/data \
            ${{ env.tag }} \
            -rp /opt/nwchem/src/libext/simint.tar.bz2 /data/.  || true
            ls -Ralrt ~/cache || true
  bundle_images2:
    needs: [docker_schedule]
    uses: ./.github/workflows/docker_manifest_cross.yml
    secrets:
      inherit