nwchemifx_apptainer #332
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| name: nwchemifx_apptainer | |
| on: | |
| schedule: | |
| - cron: '0 0 * * SUN' | |
| repository_dispatch: | |
| types: [backend_automation] | |
| workflow_dispatch: | |
| workflow_call: | |
| jobs: | |
| build_image: | |
| runs-on: ubuntu-22.04 | |
| strategy: | |
| fail-fast: true | |
| matrix: | |
| folder: | |
| - nwchem-dev.ompi41x.ifx | |
| branch: | |
| - master | |
| - hotfix/release-7-2-0 | |
| fc: | |
| - ifx | |
| - gfortran | |
| armci_network: | |
| - MPI-PR | |
| - MPI-TS | |
| - SOCKETS | |
| - OPENIB | |
| env: | |
| FC: ${{ matrix.fc }} | |
| steps: | |
| - name: nwchem version tag | |
| run: | | |
| if [[ ${{ matrix.branch }} == master ]]; then | |
| echo "nwversion=dev" >> $GITHUB_ENV | |
| else | |
| echo "nwversion=720" >> $GITHUB_ENV | |
| fi | |
| if [[ ${{ matrix.armci_network }} != MPI-PR ]]; then | |
| net_tag=$(echo ${{ matrix.armci_network }} | tr '[:upper:]' '[:lower:]') | |
| echo "armci_network="${net_tag}"." >> $GITHUB_ENV | |
| fi | |
| - name: tag | |
| run: | | |
| if [[ ${{ matrix.fc }} == "gfortran" ]]; then | |
| echo "tag=oras://ghcr.io/${{ github.repository }}/nwchem-${{ env.nwversion}}.${{ env.armci_network}}ompi41x" >> $GITHUB_ENV | |
| else | |
| echo "tag=oras://ghcr.io/${{ github.repository }}/nwchem-${{ env.nwversion}}.${{ env.armci_network}}ompi41x.${{ matrix.fc }}" >> $GITHUB_ENV | |
| fi | |
| - name: echo-tag | |
| run: | | |
| echo ' the apptainer tag is ' "${{ env.tag }}" | |
| - name: Checkout nwchem-singularity source | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: edoapra/nwchem-singularity | |
| clean: false | |
| # path: nwchem-singularity | |
| - name: pkg cleanup | |
| uses: edoapra/ubuntu-pkg-cleanup@main | |
| - name: Setup cache | |
| id: setup-cache | |
| uses: actions/cache@v4 | |
| with: | |
| path: | | |
| ~/cache | |
| key: ${{ matrix.folder}}-${{ env.nwversion}}-nwchemcache-${{ matrix.fc}}-v002 | |
| - name: fetch cache | |
| if: steps.setup-cache.outputs.cache-hit == 'true' | |
| run: | | |
| ls -lart ~/cache | |
| if [[ -f ~/cache/ompi/lib/libmpi.so ]]; then \ | |
| echo "ompi cache present" ; \ | |
| fi | |
| if [[ -f ~/cache/libext/lib/libnwc_openblas.a ]]; then \ | |
| echo "libext cache present" ; \ | |
| fi | |
| if [[ -f ~/cache/simint.l5_p5_d1.install/lib/libnwc_simint.a ]]; then \ | |
| echo "simint cache present" ; \ | |
| fi | |
| if [[ -f ~/cache/ubuntu_jammy.sif ]]; then \ | |
| cp ~/cache/ubuntu_jammy.sif ${{ matrix.folder }}/. ; \ | |
| fi | |
| - name: Install apptainer | |
| env: | |
| APP_VER: 1.2.3 | |
| run: | | |
| sudo apt-get install -y libfuse2 libseccomp2 zlib1g uidmap squashfs-tools squashfuse fuse2fs fuse-overlayfs fakeroot | |
| wget -q https://github.com/apptainer/apptainer/releases/download/v${APP_VER}/apptainer_${APP_VER}_amd64.deb | |
| sudo dpkg -i apptainer_${APP_VER}_amd64.deb | |
| which apptainer | |
| apptainer version | |
| - name: create sif from docker | |
| if: steps.setup-cache.outputs.cache-hit != 'true' | |
| run: | | |
| cd ${{ matrix.folder }} | |
| apptainer pull docker://ubuntu:jammy | |
| - name: Checkout nwchem source | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: nwchemgit/nwchem | |
| ref: ${{ matrix.branch}} | |
| clean: false | |
| fetch-depth: 0 | |
| path: nwchem | |
| - name: build an apptainer container | |
| run: | | |
| cd ${{ matrix.folder }} | |
| FC=${{ matrix.fc }} BRANCH=${{ matrix.branch}} ARMCI_NETWORK=${{ matrix.armci_network}} MPI_IMPL=ompi apptainer build --fakeroot ${{ matrix.folder }}.simg Singularity | |
| - name: check if the nwchem binary is present | |
| run: | | |
| cd ${{ matrix.folder }} | |
| apptainer exec ${{ matrix.folder }}.simg ldd /nwchem/bin/LINUX64/nwchem | |
| - name: store cache | |
| run: | | |
| mkdir -p ~/cache || true | |
| cd ${{ matrix.folder }} | |
| apptainer exec ${{ matrix.folder }}.simg cp -r /opt/ompi ~/cache | |
| apptainer exec ${{ matrix.folder }}.simg cp -rv /nwchem/src/libext ~/cache/. ||true | |
| apptainer exec ${{ matrix.folder }}.simg cp -rv /nwchem/src/NWints/simint/libsimint_source/simint.l5_p5_d1.install ~/cache/. ||true | |
| cp ubuntu_jammy.sif ~/cache/. | |
| echo "cache stored" | |
| ls -l ~/cache | |
| - name: builddate | |
| id: build-date | |
| run: | | |
| echo "date=$(TZ=America/Los_Angeles date +%Y%m%d_%H%M%S)" >> $GITHUB_ENV | |
| - name: push to ghcr.io | |
| run: | | |
| echo ${{ secrets.GITHUB_TOKEN }} | apptainer remote login -u ${{ github.actor }} --password-stdin oras://ghcr.io | |
| apptainer remote list | |
| apptainer push ${{ matrix.folder }}/${{ matrix.folder }}.simg ${{ env.tag }}:${{ env.date }} | |
| apptainer push ${{ matrix.folder }}/${{ matrix.folder }}.simg ${{ env.tag }}:latest | |
| - name: test image with apptainer | |
| run: | | |
| pwd | |
| ls -la | |
| apptainer pull -F ${{ env.tag }}:${{ env.date }} | |
| cd nwchem/QA | |
| export UCX_TLS=tcp,self | |
| export UCX_POSIX_USE_PROC_LINK=n | |
| export APPTAINERENV_OMPI_MCA_btl_vader_single_copy_mechanism=none | |
| export OMPI_MCA_btl_vader_single_copy_mechanism=none | |
| export MPIRUN_NPOPT="-x UCX_POSIX_USE_PROC_LINK=n -x UCX_TLS=tcp,self -x OMPI_MCA_btl_vader_single_copy_mechanism=none -n" | |
| sudo apt-get install -y openmpi-bin openmpi-common libopenmpi-dev | |
| which mpirun | |
| ldd `which mpirun` | |
| export NWCHEM_EXECUTABLE="apptainer exec ${{ env.tag }}:latest nwchem" | |
| ./runtests.mpi.unix procs 2 dft_he2+ | |
| ./runtests.mpi.unix procs 2 h2o_opt | |
| - name: Install Singularity CE | |
| env: | |
| SG_VER: 4.0.0 | |
| run: | | |
| sudo apt-get purge -y apptainer | |
| sudo apt-get update && sudo apt-get install -y \ | |
| squashfs-tools pkg-config cryptsetup-bin libseccomp2 runc libglib2.0-0 || true | |
| wget -q https://github.com/sylabs/singularity/releases/download/v${SG_VER}/singularity-ce_${SG_VER}-focal_amd64.deb | |
| sudo dpkg -i singularity-ce_${SG_VER}-focal_amd64.deb | |
| which singularity | |
| singularity version | |
| - name: test image with singularity | |
| run: | | |
| singularity pull -F ${{ env.tag }}:${{ env.date }} | |
| cd nwchem/QA | |
| export UCX_TLS=tcp,self | |
| export UCX_POSIX_USE_PROC_LINK=n | |
| export PATH=/opt/ompi/bin:$PATH | |
| export MPIRUN_NPOPT="-x UCX_POSIX_USE_PROC_LINK=n -x UCX_TLS=tcp,self -n" | |
| export LD_LIBRARY_PATH=/opt/ompi/lib:$LD_LIBRARY_PATH | |
| export NWCHEM_EXECUTABLE="singularity exec ${{ env.tag }}:latest nwchem" | |
| ./runtests.mpi.unix procs 2 dft_he2+ | |
| ./runtests.mpi.unix procs 2 h2o_opt |