github-actions-selfhosted.yml

name: Self-Hosted Integration test

on:
  workflow_dispatch:
  # workflow_run:
  #   workflows: [MBX+LAMMPS integration test]
  #   branches: [master]
  #   types:
  #     - completed
    
  # push: 
  #   branches: Actions-Test

jobs:
  compile-mbxlammps:
    runs-on: [self-hosted, epyc]
    # if: ${{ github.event.workflow_run.conclusion == 'success' }}
    steps:
      - run: echo "The job was automatically triggered by a ${{ github.event_name }} event."
      - run: echo "This job is now running on a ${{ runner.os }} server hosted by GitHub!"
      - run: echo "The name of your branch is ${{ github.ref }} and your repository is ${{ github.repository }}."

      - name: Check out repository code
        uses: actions/checkout@v4
      - run: echo "The ${{ github.repository }} repository has been cloned to the runner."
      - run: echo "The workflow is now ready to test your code on the runner."
      - name: activate gnu compiler
        run: |
          module load gcc/12.2.0
          echo "MPI_COMPILER=mpicxx" >> "$GITHUB_ENV"
          
      - name: MBX-install
        run: |
          ls ${{ github.workspace }}
          autoreconf -fi
          ./configure --enable-mpi CXX=${{ env.MPI_COMPILER }}
          make -j 8
          make install
          echo "MBX_HOME=${{ github.workspace }}" >> "$GITHUB_ENV"
          
      - name: LAMMPS-Install
        run: |
          export MBX_HOME=${{ env.MBX_HOME }}
          git clone https://github.com/lammps/lammps.git -b stable
          export LAMMPS_HOME=$PWD/lammps
          export GITHUB_ACTIONS_MBX_LAMMPS_FLAGS=""
          cp -r $MBX_HOME/plugins/lammps/USER-MBX $LAMMPS_HOME/src
          cd $LAMMPS_HOME/src
          make yes-USER-MBX yes-MOLECULE yes-KSPACE yes-RIGID yes-EXTRA-PAIR
          make mpi_mbx CXX=${{ env.MPI_COMPILER }} -j 8

      - name: Upload MBX+LAMMPS executable
        uses: actions/upload-artifact@v4
        with:
          name: executable
          path: ${{ github.workspace }}/lammps/src/lmp_mpi_mbx
          retention-days: 1
          
  test_mbxlammps:
    strategy:
      matrix:
        example: [256h2o, 512h2o, 1024h2o, 2048h2o, na+_bulk, ch4, ch4_h2o]
    runs-on: [self-hosted, epyc]
    needs: compile-mbxlammps
    steps:
      - name: Check out repository code
        uses: actions/checkout@v4
      - run: echo "The ${{ github.repository }} repository has been cloned to the runner."
      - run: echo "The workflow is now ready to test your code on the runner."
      - name: Download executable from compilation
        uses: actions/download-artifact@v4
        with:
          name: executable
      - run: ls ${{ github.workspace }} -lth
      
      - name: testing example ${{ matrix.example }}
        run: |
          chmod u+x lmp_mpi_mbx
          ls ${{ github.workspace }}/lmp_mpi_mbx
          cd ${{ github.workspace }}/plugins/lammps/examples/${{ matrix.example }}/
          export OMP_NUM_THREADS=2
          mpirun -np 8 ${{ github.workspace }}/lmp_mpi_mbx -in lammps.in
      - run: ls ${{ github.workspace }}/plugins/lammps/examples/${{ matrix.example }}/ -lth
      - name: log output
        run: cat ${{ github.workspace }}/plugins/lammps/examples/${{ matrix.example }}/log.lammps
      - name: thermo output
        run: cat ${{ github.workspace }}/plugins/lammps/examples/${{ matrix.example }}/thermo.out
      - name: performance output
        run: cat ${{ github.workspace }}/plugins/lammps/examples/${{ matrix.example }}/performance.txt