diff --git a/contrib/git.nwchem/github_actions_tahoma_test.txt b/contrib/git.nwchem/github_actions_tahoma_test.txt new file mode 100644 index 0000000000..468b394a29 --- /dev/null +++ b/contrib/git.nwchem/github_actions_tahoma_test.txt @@ -0,0 +1,82 @@ +name: NWChem_CI_tahoma_test + +on: + repository_dispatch: + types: [backend_automation] + workflow_dispatch: +jobs: + build_workflow: + uses: ./.github/workflows/update_main.yml + secrets: + inherit + build_singularity: + needs: [build_workflow] + uses: edoapra/nwchem-singularity/.github/workflows/apptainer_action.test.yml@master + secrets: + inherit + test_on_tahoma: + needs: [build_singularity] + runs-on: ${{ matrix.os }} + timeout-minutes: 2880 + strategy: + matrix: + os: + - [self-hosted, centos7] + branch: + - master + sing_image: + - ompi41x.ifx + - ompi41x.ifort + - ompi41x + - mpi-ts.ompi41x.ifort + 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 ${{ env.dirname }} + wget -q https://github.com/${{ github.repository_owner }}/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 ${{ github.repository_owner }}-nwchem-* ${{ env.dirname }} + ls -lr ${{ env.dirname }}/QA + shell: bash + + - name: load singularity image + run: | + export https_proxy=http://proxy.emsl.pnl.gov:3128 + singularity pull -F --name ./nwchems_`id -u`.img oras://ghcr.io/edoapra/nwchem/nwchem-${{ env.nwversion }}.${{ matrix.sing_image }}:latest + srun -N $SLURM_NNODES -n $SLURM_NNODES cp ./nwchems_`id -u`.img /big_scratch/nwchems.img + shell: bash + - name: run qa tests + run: | + cd ../${{ env.dirname }}/QA + env|egrep SLUR + source /etc/profile.d/modules.sh + module purge + module load gcc/9.3.0 + 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 }}) | tee >(ts "%d%b%Y %H:%M:%S" > ../../../../doqmtests.mpi.log.` date +%b%d%Y_%H:%M`) + shell: bash