NWChem_CI_tahoma #281
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| name: NWChem_CI_tahoma | |
| on: | |
| schedule: | |
| - cron: '0 9 * * TUE' | |
| repository_dispatch: | |
| types: [backend_automation] | |
| workflow_dispatch: | |
| jobs: | |
| build_workflow: | |
| uses: edoapra/nwchem/.github/workflows/update_main.yml@main | |
| secrets: | |
| inherit | |
| build_singularity: | |
| needs: [build_workflow] | |
| uses: edoapra/nwchem-singularity/.github/workflows/apptainer_action.ifx.yml@master | |
| secrets: | |
| inherit | |
| test_on_tahoma: | |
| needs: [build_singularity] | |
| runs-on: ${{ matrix.os }} | |
| defaults: | |
| run: | |
| shell: /bin/bash -eo pipefail {0} | |
| timeout-minutes: 2880 | |
| continue-on-error: true | |
| strategy: | |
| matrix: | |
| os: | |
| - [self-hosted, centos7] | |
| branch: | |
| - hotfix/release-7-2-0 | |
| - master | |
| sing_image: | |
| - ompi41x.ifx | |
| - ompi41x | |
| fail-fast: false | |
| env: | |
| USE_LIBXC: 1 | |
| COMEX_MAX_NB_OUTSTANDING: 8 | |
| SINGULARITYENV_NWCHEM_BASIS_LIBRARY: /cluster/apps/nwchem/nwchem/src/basis/libraries/ | |
| SINGULARITYENV_SCRATCH_DIR: /big_scratch | |
| APPTAINERENV_NWCHEM_BASIS_LIBRARY: /cluster/apps/nwchem/nwchem/src/basis/libraries/ | |
| APPTAINERENV_SCRATCH_DIR: /big_scratch | |
| MPIRUN_NPOPT: -n | |
| NWCHEM_EXECUTABLE: "singularity exec /big_scratch/nwchems.img nwchem " | |
| steps: | |
| - name: nwchem version tag | |
| run: | | |
| if [[ ${{ matrix.branch }} == master ]]; then | |
| echo "nwversion=dev" >> $GITHUB_ENV | |
| else | |
| echo "nwversion=720" >> $GITHUB_ENV | |
| fi | |
| - name: dir name | |
| run: | | |
| echo "dirname=nwchem-${{ env.nwversion }}${{ github.nwversion }}.${{ github.run_id }}.${{ github.run_number }}.${{ matrix.sing_image }}" >> $GITHUB_ENV | |
| - name: Checkout QA code | |
| run: | | |
| pwd | |
| cd .. | |
| rm -rf ${{ env.dirname }} | |
| wget -q https://github.com/nwchemgit/nwchem/tarball/${{ matrix.branch }} -O - | tar -xz --exclude=src --exclude=contrib --exclude=web --exclude=examples --exclude=doc --exclude=travis --exclude="nwxc*" --exclude="chem-library-tests" | |
| mv nwchemgit-nwchem-* ${{ env.dirname }} | |
| ls -lr ${{ env.dirname }}/QA | |
| - name: load singularity image | |
| run: | | |
| export https_proxy=http://proxy.emsl.pnl.gov:3128 | |
| singularity pull -F --name ./nwchems_`id -u`.img oras://ghcr.io/edoapra/nwchem/nwchem-${{ env.nwversion }}.${{ matrix.sing_image }}:latest | |
| srun -N $SLURM_NNODES -n $SLURM_NNODES /bin/cp ./nwchems_`id -u`.img /big_scratch/nwchems.img | |
| - name: run qa tests | |
| run: | | |
| cd ../${{ env.dirname }}/QA | |
| source /etc/profile.d/modules.sh | |
| module purge | |
| module load openmpi/4.1.4 | |
| export https_proxy=http://proxy.emsl.pnl.gov:3128 | |
| export MPIRUN_PATH=`which srun` | |
| MYNN=$(( $SLURM_NNODES*$SLURM_NTASKS_PER_NODE )) | |
| echo MYNN is $MYNN | |
| (echo ${{ env.nwversion }}.${{ matrix.sing_image }}; ./doqmtests.mpi $MYNN flaky ; echo ${{ env.nwversion }}.${{ matrix.sing_image }}) | /bin/tee >(/bin/ts "%d%b%Y %H:%M:%S" > ../../../../${{ env.nwversion }}.${{ matrix.sing_image }}.doqmtests.mpi.log.` /bin/date +%b%d%Y_%H:%M`) | |
| - name: stop slurm job | |
| run: | | |
| pwd | |
| sleep 10s | |
| env|egrep SLUR | |
| mytest=test_$SLURM_JOBID.sh | |
| echo mytest is $mytest | |
| rm -f $mytest | |
| cat <<EOF > /home/edo/$mytest | |
| #/bin/bash | |
| #scancel -f --signal=TERM -v $SLURM_JOBID | |
| scancel -v $SLURM_JOBID | |
| EOF | |
| chmod +x /home/edo/$mytest | |