developers documentation part 1 #8
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| name: CHAMP with QMCkl and TREXIO build with Intel | |
| on: | |
| push: | |
| branches: | |
| - 'releases/**' | |
| - main | |
| tags: | |
| - v2.*.* | |
| - v3.*.* | |
| pull_request: | |
| branches: | |
| - 'releases/**' | |
| - main | |
| workflow_dispatch: | |
| jobs: | |
| build_champ: | |
| strategy: | |
| matrix: | |
| toolchain: ['intel'] | |
| name: Build CHAMP and TREXIO with ${{ matrix.toolchain }} OneAPI GitHub-hosted runner | |
| runs-on: ubuntu-latest | |
| timeout-minutes: 180 | |
| defaults: | |
| run: | |
| shell: bash --noprofile --norc {0} | |
| steps: | |
| - name: Use Intel oneAPI GitHub Actions fast setup | |
| uses: neelravi/[email protected] | |
| with: | |
| components: fortran,cpp,mpi,mkl | |
| - name: Install dependencies | |
| run: | | |
| sudo apt update | |
| sudo apt install -y emacs cmake git wget | |
| - name: Build HDF5 from source | |
| run: | | |
| source /opt/intel/oneapi/setvars.sh | |
| wget https://github.com/HDFGroup/hdf5/archive/refs/tags/hdf5-1_14_2.tar.gz | |
| tar -xzf hdf5-1_14_2.tar.gz | |
| cd hdf5-hdf5-1_14_2 | |
| ./configure FC=mpiifx CC=mpiicx FCFLAGS=-O2 CFLAGS=-O2 CXX=icpx --enable-static --enable-shared --enable-fortran --enable-parallel --prefix=$HOME | |
| make -j$(nproc) | |
| make install | |
| - name: Clone and Install TREXIO | |
| run: | | |
| source /opt/intel/oneapi/setvars.sh | |
| git clone https://github.com/TREX-CoE/trexio.git | |
| cd trexio | |
| export LD_LIBRARY_PATH=$HOME/lib:$LD_LIBRARY_PATH | |
| cmake -S. -Bbuild \ | |
| -DCMAKE_Fortran_COMPILER=mpiifx \ | |
| -DCMAKE_C_COMPILER=mpiicx \ | |
| -DCMAKE_INSTALL_PREFIX=$HOME | |
| cmake --build build -- -j$(nproc) | |
| cd build | |
| ctest --output-on-failure --verbose | |
| make install | |
| - name: Clone and Install QMCKL | |
| run: | | |
| source /opt/intel/oneapi/setvars.sh | |
| git clone https://github.com/TREX-CoE/qmckl.git | |
| cd qmckl | |
| export LD_LIBRARY_PATH=$HOME/lib:$LD_LIBRARY_PATH | |
| ./autogen.sh | |
| ./configure --prefix=$HOME --with-icx --with-ifort --enable-hpc --with-hdf5=$HOME --with-trexio=$HOME --with-openmp --disable-python | |
| make -j$(nproc) | |
| make check -j$(nproc) | |
| make install | |
| - name: Clone the CHAMP code from GitHub | |
| uses: actions/checkout@v4 | |
| - name: Compile the CHAMP code with TREXIO and QMCkl using Intel and run all tests | |
| run: | | |
| source /opt/intel/oneapi/setvars.sh | |
| export LD_LIBRARY_PATH=$HOME/lib:$LD_LIBRARY_PATH | |
| cmake -H. -Bbuild \ | |
| -DCMAKE_Fortran_COMPILER=mpiifx \ | |
| -DCMAKE_C_COMPILER=mpiicx \ | |
| -DENABLE_TREXIO=ON \ | |
| -DTREXIO_INCLUDE_DIR=$HOME/include \ | |
| -DTREXIO_LIBRARY=$HOME/lib/libtrexio.so \ | |
| -DENABLE_QMCKL=ON \ | |
| -DQMCKL_INCLUDE_DIR=$HOME/include \ | |
| -DQMCKL_LIBRARY=$HOME/lib/libqmckl.so | |
| cmake --build build -- -j$(nproc) | |
| cd build | |
| ctest --output-on-failure --verbose -L "QMCKL" | |
| - name: Clean and Re-Compile CHAMP with TREXIO only | |
| run: | | |
| source /opt/intel/oneapi/setvars.sh | |
| rm -rf build bin | |
| export LD_LIBRARY_PATH=$HOME/lib:$LD_LIBRARY_PATH | |
| cmake -H. -Bbuild \ | |
| -DCMAKE_Fortran_COMPILER=mpiifx \ | |
| -DCMAKE_C_COMPILER=mpiicx \ | |
| -DENABLE_TREXIO=ON \ | |
| -DTREXIO_INCLUDE_DIR=$HOME/include \ | |
| -DTREXIO_LIBRARY=$HOME/lib/libtrexio.so \ | |
| -DENABLE_QMCKL=OFF | |
| cmake --build build -- -j$(nproc) | |
| cd build | |
| ctest --output-on-failure --verbose -L "TREXIO" -LE "QMCKL" |