NWChem/contrib/git.nwchem/github_actions_tahoma_test.txt

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