nwchem_docker #405
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| 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@v2 | |
| 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@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 | |
| 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@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 | |
| 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 |