updated the CI for testing the patch #31
Workflow file for this run
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| name: CI | |
| on: | |
| push: | |
| pull_request: | |
| env: | |
| # on CI, better dump stack trace in case there is an error | |
| PLUMED_STACK_TRACE: yes | |
| # use two threads for openMP tests | |
| PLUMED_NUM_THREADS: 2 | |
| # these are used to build required packages | |
| CC: gcc | |
| CXX: g++ | |
| jobs: | |
| linux: | |
| runs-on: ubuntu-20.04 | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| variant: | |
| - -mpi- | |
| - - | |
| - -intel- | |
| qeVersion: [5.0.2, 6.2, 7.0, 7.2] | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - uses: actions/cache@v2 | |
| with: | |
| path: ~/.ccache | |
| key: ccache-reset1-linux${{ matrix.variant }}hash-${{ github.sha }} | |
| restore-keys: ccache-reset1-linux${{ matrix.variant }}hash- | |
| - name: Set paths | |
| run: | | |
| echo "$HOME/opt/bin" >> $GITHUB_PATH | |
| echo "CPATH=$HOME/opt/include:$CPATH" >> $GITHUB_ENV | |
| echo "INCLUDE=$HOME/opt/include:$INCLUDE" >> $GITHUB_ENV | |
| echo "LIBRARY_PATH=$HOME/opt/lib:$LIBRARY_PATH" >> $GITHUB_ENV | |
| echo "LD_LIBRARY_PATH=$HOME/opt/lib:$LD_LIBRARY_PATH" >> $GITHUB_ENV | |
| - name: Install generic packages | |
| run: | | |
| sudo apt-get update -qq | |
| sudo apt-get install -y libatlas-base-dev | |
| sudo apt-get install -y libfftw3-dev | |
| sudo apt-get install -y gsl-bin | |
| sudo apt-get install -y libgsl0-dev | |
| sudo apt-get install -y gfortran | |
| sudo apt-get install -y ccache | |
| # install INTEL at last since it modifies CC and CXX | |
| - name: Install INTEL compiler | |
| if: contains( matrix.variant, '-intel-' ) | |
| run: | | |
| wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB | |
| sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB | |
| rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB | |
| 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 intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic intel-oneapi-mkl intel-oneapi-mkl-devel intel-oneapi-compiler-fortran | |
| source /opt/intel/oneapi/setvars.sh | |
| printenv >> $GITHUB_ENV | |
| echo "CXX=icpc" >> $GITHUB_ENV | |
| echo "CC=icc" >> $GITHUB_ENV | |
| echo "FC=ifort" >> $GITHUB_ENV | |
| - name: Install MPI | |
| # install MPI at last since it modifies CC and CXX | |
| if: contains( matrix.variant, '-mpi-' ) | |
| run: | | |
| sudo apt-get install -y libopenmpi-dev openmpi-bin | |
| echo "CC=mpicc" >> $GITHUB_ENV | |
| echo "CXX=mpic++" >> $GITHUB_ENV | |
| echo "OMPI_MCA_btl_base_warn_component_unused=0" >> $GITHUB_ENV | |
| echo "OMPI_MCA_btl_base_verbose=0" >> $GITHUB_ENV | |
| echo "MPIEXEC=mpirun --oversubscribe" >> $GITHUB_ENV | |
| - name: Build PLUMED | |
| run: | | |
| ccache -s -M 100M | |
| git clone https://github.com/Iximiel/plumed2.git | |
| cd plumed2 | |
| git checkout v2.8_qePatches | |
| ./configure CXX="ccache $CXX" --disable-dependency-tracking LDFLAGS=-Wl,-rpath,$LD_LIBRARY_PATH --prefix="$HOME/opt" | |
| make -j 4 | |
| make install | |
| ccache -s -M 100M | |
| - name: Build QE | |
| run: | | |
| git clone https://gitlab.com/QEF/q-e.git | |
| cd q-e | |
| git checkout qe-${{ matrix.qeVersion }} | |
| ./configure --prefix="$HOME/opt" | |
| plumed patch --engine qespresso-${{ matrix.qeVersion }} -p | |
| make pw | |
| make install | |
| - name: Check files | |
| run: | | |
| prefix=$HOME/opt | |
| ls -ltr $prefix/bin | |
| ls -ltr $prefix/lib | |
| nm -C $prefix/bin/pw.x | grep plumed | |
| ldd $prefix/bin/pw.x | |
| - name: Run tests | |
| run: | | |
| ./run_tests.sh |