nwchem_shifter #70
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| name: nwchem_shifter | |
| on: | |
| repository_dispatch: | |
| types: [backend_automation] | |
| workflow_dispatch: | |
| jobs: | |
| shifter_schedule: | |
| if: (github.event_name == 'workflow_dispatch') || (github.event_name == 'schedule') | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| folder: | |
| - nwchem-dev.mpipr.nersc.mpich4 | |
| branch: [ master, hotfix/release-7-2-0] | |
| openmp: [ Y, N] | |
| fc: [ gfortran] | |
| armci_network: [ MPI-PR ] | |
| include: | |
| - folder: nwchem-dev.mpipr.nersc.mpich4 | |
| armci_network: MPI-PR | |
| openmp: N | |
| branch: master | |
| fc: nvfortran | |
| - folder: nwchem-dev.mpipr.nersc.mpich4 | |
| armci_network: MPI-PR | |
| openmp: N | |
| branch: release-7-2-0 | |
| fc: nvfortran | |
| runs-on: ubuntu-latest | |
| steps: | |
| - name: Checkout | |
| uses: actions/checkout@v4 | |
| - 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 | |
| - name: openmp tag | |
| id: openmp-tag | |
| run: | | |
| if [[ ${{ matrix.openmp }} == 'N' ]]; then | |
| echo "omp_tag=_no_openmp" >> $GITHUB_ENV | |
| else | |
| echo "omp_tag=" >> $GITHUB_ENV | |
| fi | |
| shell: bash | |
| - name: cache key | |
| run: | | |
| echo "cache_key=${{ matrix.folder }}-${{ matrix.branch }}${{ env.fc }}${{ env.omp_tag}}-cache-v005" >> $GITHUB_ENV | |
| - name: Setup cache | |
| id: setup-cache | |
| uses: actions/cache@v4 | |
| with: | |
| path: | | |
| ~/cache | |
| key: ${{ env.cache_key }} | |
| - name: Set up Docker Buildx | |
| uses: docker/setup-buildx-action@v3 | |
| - 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 }} | |
| # username: ${{ secrets.DOCKERHUB_USERNAME }} | |
| # password: ${{ secrets.DOCKERHUB_TOKEN }} | |
| - name: fetch cache | |
| if: (steps.setup-cache.outputs.cache-hit == 'true') | |
| run: | | |
| cd ${{ matrix.folder }} | |
| ls -lrta | |
| if [[ -f ~/cache/libext.tar.bz2 ]]; then \ | |
| echo "libext cache present" ; \ | |
| mkdir -p cache|| true ; \ | |
| rsync -av ~/cache/libext* cache/. ; \ | |
| echo "libext cache fetched" ; \ | |
| fi | |
| if [[ -f ~/cache/simint.tar.bz2 ]]; then \ | |
| echo "simint cache present" ; \ | |
| mkdir -p cache|| true ; \ | |
| rsync -av ~/cache/simint* cache/. ; \ | |
| echo "simint cache fetched" ; \ | |
| fi | |
| if [[ -f ~/cache/mpich.tar.bz2 ]]; then \ | |
| echo "mpich cache present" ; \ | |
| mkdir -p cache|| true ; \ | |
| rsync -av ~/cache/mpich* cache/. ; \ | |
| echo "mpich cache fetched" ; \ | |
| ls -l cache/ ; \ | |
| echo "======" ; \ | |
| fi | |
| - name: armci_net tag | |
| id: armci_net | |
| run: | | |
| echo "armci_net=.$(echo ${{ matrix.armci_network }} | tr '[:upper:]' '[:lower:]')" >> $GITHUB_ENV | |
| shell: bash | |
| - name: nwchem version tag | |
| run: | | |
| if [[ ${{ matrix.branch }} == master ]]; then | |
| echo "longnwversion=$(echo ${{ matrix.folder }}| sed -e 's|.mpipr||')" >> $GITHUB_ENV | |
| elif [[ ${{ matrix.branch }} == hotfix/release-7-2-0 ]]; then | |
| echo "longnwversion=$(echo ${{ matrix.folder }} | sed -e 's|.mpipr||' | sed -e 's|dev|720|')" >> $GITHUB_ENV | |
| else | |
| echo "longnwversion=$(echo ${{ matrix.folder }} | sed -e 's|.mpipr||' | sed -e 's|dev|${{ matrix.branch }}|')" >> $GITHUB_ENV | |
| fi | |
| shell: bash | |
| - name: docker tag | |
| id: docker-tag | |
| run: | | |
| echo "tag=ghcr.io/${{ github.actor }}/${{ env.longnwversion}}${{ env.omp_tag }}${{ env.armci_net }}${{ env.fc }}" >> $GITHUB_ENV | |
| shell: bash | |
| - name: builddate | |
| id: build-date | |
| run: | | |
| tag_date=$(TZ=America/Los_Angeles date +%Y%m%d_%H%M%S) | |
| echo "date is $tag_date" | |
| echo "date=$tag_date" >> $GITHUB_ENV | |
| - name: build_docker | |
| uses: docker/build-push-action@v5 | |
| with: | |
| push: ${{ github.actor == github.repository_owner }} | |
| context: ${{ matrix.folder }} | |
| tags: | | |
| ${{ env.tag }}:latest | |
| ${{ env.tag }}:${{ env.date }} | |
| build-args: | | |
| USE_OPENMP_VALUE=${{ matrix.openmp }} | |
| FC=${{ matrix.fc }} | |
| NWCHEM_BRANCH=${{ matrix.branch }} | |
| CACHE_HIT=${{ env.cache_hit }} | |
| GITHUB_REPOSITORY_OWNER=${{ github.repository_owner }} | |
| ARMCI_NETWORK=${{ matrix.armci_network }} | |
| - name: load and test image | |
| if: ( github.actor == github.repository_owner ) | |
| run: | | |
| sleep 30s | |
| docker pull ${{ env.tag }} | |
| export MYLDPATH=/usr/local/lib:/opt/lib | |
| if [[ ${{ matrix.fc }} == nvfortran ]]; then | |
| docker run -e LD_LIBRARY_PATH="$MYLDPATH" --entrypoint=ldd --rm \ | |
| ${{ env.tag }} /opt/nwchem/bin/LINUX64/nwchem | |
| else | |
| cd /tmp | |
| umask u=rwx,g=rwx,o=rwx | |
| umask -S | |
| git clone --no-checkout https://github.com/nwchemgit/nwchem | |
| cd nwchem | |
| git sparse-checkout init --cone | |
| git sparse-checkout set QA | |
| git checkout | |
| cd QA | |
| docker run --rm -e LD_LIBRARY_PATH="$MYLDPATH" \ | |
| -v `pwd`:/opt/nwchem/QA -w /opt/nwchem/QA --entrypoint='/opt/nwchem/QA/runtests.mpi.unix' \ | |
| ${{ env.tag }} \ | |
| procs 2 h2o_opt prop_mep_gcube | |
| fi | |
| - name: store cache | |
| if: ( github.actor == github.repository_owner ) | |
| run: | | |
| mkdir -p ~/cache/ | |
| docker run --privileged --user 0 --rm \ | |
| --entrypoint='/bin/cp' -v ~/cache:/data \ | |
| ${{ env.tag }} \ | |
| -rp /opt/nwchem/src/libext/libext.tar.bz2 /data/. || true | |
| docker run --privileged --user 0 --rm \ | |
| --entrypoint='/bin/cp' -v ~/cache:/data \ | |
| ${{ env.tag }} \ | |
| -rp /opt/nwchem/src/libext/simint.tar.bz2 /data/. || true | |
| docker run --privileged --user 0 --rm \ | |
| --entrypoint='/bin/cp' -v ~/cache:/data \ | |
| ${{ env.tag }} \ | |
| -rp /usr/local/mpich.tar.bz2 /data/. || true | |
| ls -Ralrt ~/cache || true |