build_champ_trexio_qmckl.yml

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/intel-oneapi-github-actions@v2.0.0
        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"