nwchem_docker #447
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| 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 |