MBX+LAMMPS integration test #28
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| name: MBX+LAMMPS integration test | |
| on: | |
| workflow_dispatch: | |
| push: | |
| branches: | |
| - "master" | |
| pull_request: | |
| branches: | |
| - "master" | |
| schedule: | |
| # Nightly tests run on master by default: | |
| # Scheduled workflows run on the latest commit on the default or base branch. | |
| # (from https://help.github.com/en/actions/reference/events-that-trigger-workflows#scheduled-events-schedule) | |
| - cron: "0 0 * * MON" | |
| concurrency: | |
| group: ${{ github.workflow }}-${{ github.ref }} | |
| cancel-in-progress: true | |
| jobs: | |
| test_mbx-lammps: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| compiler: [g++, icpc] # eventually need to swap deprecated icpc for icpx | |
| 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 }}." | |
| - run: echo "Using compiler ${{matrix.compiler}}" | |
| - name: install-dependencies | |
| run: | | |
| sudo apt-get update -y | |
| sudo apt-get install -y libfftw3-dev libgsl-dev autoconf | |
| - name: install-compiler g++ | |
| if: matrix.compiler == 'g++' | |
| run: | | |
| sudo apt-get install g++ gcc -y | |
| sudo apt-get install openmpi-bin libopenmpi-dev lcov -y | |
| echo "MPI_COMPILER=mpicxx" >> "$GITHUB_ENV" | |
| - name: install-compiler intel | |
| if: matrix.compiler == 'icpc' || matrix.compiler == 'icpx' | |
| run: | | |
| wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | |
| sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | |
| rm GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | |
| sudo echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list | |
| sudo apt-get update | |
| sudo apt-get install -y intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic intel-oneapi-mpi intel-oneapi-mpi-devel intel-oneapi-mkl | |
| - name: activate intel oneAPI | |
| if: matrix.compiler == 'icpc' || matrix.compiler == 'icpx' | |
| run: | | |
| source /opt/intel/oneapi/setvars.sh | |
| printenv >> $GITHUB_ENV | |
| echo "MPI_COMPILER=mpiicpc" >> "$GITHUB_ENV" | |
| - run: echo "Using compiler ${{matrix.compiler}} with ${{env.MPI_COMPILER}}" | |
| - 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: Installing MBX | |
| run: | | |
| ${{matrix.compiler}} -v | |
| ls ${{ github.workspace }} | |
| autoreconf -fi | |
| ./configure --disable-optimization --enable-mpi CXX=${{env.MPI_COMPILER}} | |
| make install | |
| echo "MBX_HOME=${{ github.workspace }}" >> "$GITHUB_ENV" | |
| - name: LAMMPS-Install | |
| run: | | |
| cd $HOME | |
| export MBX_HOME=${{ env.MBX_HOME }} | |
| git clone https://github.com/lammps/lammps.git -b stable | |
| export LAMMPS_HOME=$PWD/lammps | |
| export GITHUB_ACTIONS_MBX_LAMMPS_FLAGS="-O0" | |
| 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}} | |
| - run: ls ${{ github.workspace }}/lib -lth | |