multiple_actions.yml

name: nwchem_docker

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

jobs:
  changes:
    if: |
      !contains(github.event.head_commit.message, 'ci skip') && (github.event_name != 'workflow_dispatch') && (github.event_name != 'schedule')
    runs-on: ubuntu-22.04
    outputs:
      # Expose matched filters as job 'folders' output variable
      folders: ${{ steps.filter.outputs.changes }}
      change: ${{ steps.env_change.outputs.change }}
    steps:
    - uses: actions/checkout@v4
    - name: choose_dockerfile_filter
      uses: dorny/paths-filter@v3
      id: filter
      with:
        base: ${{ github.ref }}
        filters: |
          nwchem-dev: 'nwchem-dev/*'
          builddebs.buster: 'builddebs.buster/*'
    - name: Echo change to env
      id: env_change
      run: |
        echo " steps.filter.outputs.changes " ${{ steps.filter.outputs.changes }}
        if [[ ${{ steps.filter.outputs.changes }} == '[]' ]]; then
          echo "no change detected"
          echo "change=no" >> $GITHUB_OUTPUT
        else
          echo "change detected"
          echo "change=yes" >> $GITHUB_OUTPUT
        fi
    - name: echo_change
      run: |
        echo " env change is" `cat $GITHUB_OUTPUT `
        echo " steps.env_change.outputs.change is  ${{ steps.env_change.outputs.change }}"
  docker_filter:
    needs: [changes]
    if: ( needs.changes.outputs.change == 'yes')
    strategy:
        fail-fast: false
        matrix:
          folder: ["${{ fromJSON(needs.changes.outputs.folders) }}"]
          archs: [linux/amd64, linux/arm64, linux/ppc64le, linux/arm/v7, linux/riscv64]
          fc: [ gfortran, nvfortran]
          branch: [ master, release-7-2-0]
          exclude:
            - {folder: nwchem-dev, archs: linux/riscv64, fc: nvfortran}
            - {folder: nwchem-dev, archs: linux/ppc64le, fc: nvfortran}
            - {folder: nwchem-dev, archs: linux/arm/v7, fc: nvfortran}
    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}}-nwchemdockercache-v018
      - name: Qemu
        uses: docker/setup-qemu-action@v3
        with:
          image: tonistiigi/binfmt:qemu-v6.0.0-10
          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 }} ==  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 }}/nwchem-${{ env.nwversion }}${{ 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: build_filter
        uses: docker/build-push-action@v6
        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
          if [[ ${{ matrix.archs }} != 'linux/arm/v7' && ${{ matrix.fc }} != 'nvfortran' ]]; then \
          docker run --shm-size 256m --rm --platform ${{matrix.archs }} \
          -e NWCHEM_EXECUTABLE=/opt/nwchem/bin/nwchem --entrypoint='/opt/nwchem/QA/runtests.mpi.unix' \
          -w /opt/nwchem/QA -v `pwd`:/opt/nwchem/QA \
          ${{ env.tag }} \
          dft_he2+ ;\
          fi
      - 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
            ls -Ralrt ~/cache || true
  bundle_images1:
    needs: [changes, docker_filter]
    uses: ./.github/workflows/docker_manifest.yml
    secrets: 
      inherit

  docker_schedule:
    if: (github.event_name == 'workflow_dispatch') || (github.event_name == 'schedule')
    strategy:
        fail-fast: false
        matrix:
          folder:
            - nwchem-dev
          archs: [linux/amd64, linux/arm64, linux/ppc64le, linux/arm/v7, linux/riscv64]
          fc: [ gfortran, nvfortran]
          branch: [ master, release-7-2-0]
          exclude:
            - {folder: nwchem-dev, archs: linux/riscv64, fc: nvfortran}
            - {folder: nwchem-dev, archs: linux/ppc64le, fc: nvfortran}
            - {folder: nwchem-dev, archs: linux/arm/v7, fc: nvfortran}
    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}}-nwchemdockercache-v018
      - name: Qemu
        id: qemu
        uses: docker/setup-qemu-action@v3
        with:
          image: tonistiigi/binfmt:qemu-v6.0.0-10
          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" ; \
          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
          else
            echo "nwversion=720" >> $GITHUB_ENV
          fi
        shell: bash
      - name: docker tag noarch
        run: |
          echo "tag_noarch=ghcr.io/${{ github.actor }}/nwchem-${{ env.nwversion }}${{ 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: build_schedule
        uses: docker/build-push-action@v6
        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
          if [[ ${{ matrix.archs }} != 'linux/arm/v7' && ${{ matrix.fc }} != 'nvfortran'  ]]; then \
          docker run --shm-size 256m --rm --platform ${{matrix.archs }} \
          -e NWCHEM_EXECUTABLE=/opt/nwchem/bin/nwchem --entrypoint='/opt/nwchem/QA/runtests.mpi.unix' \
          -w /opt/nwchem/QA -v `pwd`:/opt/nwchem/QA \
          ${{ env.tag }} \
          dft_he2+ ;\
          fi
      - 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.yml
    secrets:
      inherit