basictest_intel.yml

name: basictest_intel

on:
  push:
  pull_request:

jobs:
  build:
    runs-on: ubuntu-20.04
    #Note: August 2024 the intel oneapi compilers did not work on ubuntu-22.04
    #or ubuntu-latest. This is most likely because these platforms are using a
    #too new c++ library from gcc, for which the intel compilers have not been
    #updated. Or something like that.

    steps:
    - name: Checkout
      uses: actions/checkout@v4
      with:
        path: src

    - name: add oneAPI to apt
      run: |
        cd /tmp
        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 add-apt-repository "deb https://apt.repos.intel.com/oneapi all main"

    - name: apt update
      run: sudo apt update

    - name: install oneAPI dpcpp compiler
      run: sudo apt install intel-oneapi-compiler-dpcpp-cpp

    - name: install oneAPI runtime libs
      run: sudo apt install intel-oneapi-runtime-libs

      #NB: We don't test matplotlib import here in the next step, since we want
      #to make sure that our CTest infrastructure correctly avoids problems from
      #"building font cache" printouts on first imports.
    - name: pip install extra deps
      run: |
        python3 -mpip install numpy matplotlib gemmi spglib ase mpmath
        python3 -c "import numpy; print('numpy imported ok')"
        python3 -c "import gemmi; print('gemmi imported ok')"
        python3 -c "import spglib; print('spglib imported ok')"
        python3 -c "import ase; print('ase imported ok')"
        python3 -c "import mpmath; print('mpmath imported ok')"

    - name: Configure CMake
      run: |
        source /opt/intel/oneapi/setvars.sh
        #NB: We could use
        #        -DCMAKE_CXX_COMPILER=icpx
        #        -DCMAKE_C_COMPILER=icx
        #But just because it seems to be something that might be useful. we do:
        export CC=$(which icx)
        export CXX=$(which icpx)
        cmake \
        -S ${{github.workspace}}/src \
        -B ${{github.workspace}}/build \
        -DCMAKE_BUILD_TYPE=Release \
        -DCMAKE_INSTALL_PREFIX=${{github.workspace}}/install \
        -DNCRYSTAL_ENABLE_EXAMPLES=ON \
        -DNCRYSTAL_BUILD_STRICT=ON \
        -DNCRYSTAL_ENABLE_TESTING=ON \
        -DCMAKE_COMPILE_WARNING_AS_ERROR=ON \
        -DMCTOOLS_REQUIRE_ALL_TEST_DEPS=ON

#Flags that we didn't need:
#        -DIntelDPCPP_DIR="/opt/intel/oneapi/compiler/latest/linux/cmake/SYCL"
#        -DNCRYSTAL_ENABLE_SETUPSH=ON
#        -DMKL_ROOT="/opt/intel/oneapi/mkl/latest"
#        -DTBB_ROOT="/opt/intel/oneapi/tbb/latest"

    - name: Build
      run: >
        source /opt/intel/oneapi/setvars.sh &&
        cmake
        --build ${{github.workspace}}/build
        --config Release

    - name: CTest
      run: ( cd ${{github.workspace}}/build && ctest --output-on-failure --test-output-size-failed 100000 --test-output-truncation middle )

    - name: Install
      run: source /opt/intel/oneapi/setvars.sh && cmake --install ${{github.workspace}}/build

    - name: Test installed
      run: |
        source /opt/intel/oneapi/setvars.sh
        set -eux
        #Expose ncrystal-config and examples:
        export PATH="${{github.workspace}}/install/bin:${PATH:-}"
        #Add python modules and cmdline scripts:
        pip install ${{github.workspace}}/src/ncrystal_python
        ncrystal-config --summary
        nctool --test
        ncrystal-config --help
        ncrystal_example_c
        ncrystal_example_cpp
        python3 ${{github.workspace}}/src/examples/ncrystal_example_py
        nctool --help
        nctool --dump 'Al_sg225.ncmat;dcutoff=1.5'
        python3 -c 'import NCrystal; NCrystal.test()'
        ncrystal_vdos2ncmat --help
        ncrystal_cif2ncmat --help
        ncrystal_ncmat2cpp --help
        ncrystal_hfg2ncmat --help
        ncrystal_verifyatompos --help
        ncrystal_cif2ncmat codid::9008460
        ncrystal_ncmat2hkl --help
        ncrystal_ncmat2hkl --format=laz 'Al_sg225.ncmat;temp=250K;dcutoff=0.75' -o test_Al.laz
        ncrystal_ncmat2hkl --format=lau 'Al_sg225.ncmat;temp=250K;dcutoff=0.75' -o test_Al.lau
        nctool -d ./test_Al.laz
        nctool -d ./test_Al.lau
        ncrystal_ncmat2cpp $(ncrystal-config --show datadir)/Al_sg225.ncmat -o test.cpp
        cat test.cpp
        nctool --pdf Al_sg225.ncmat
        #Examples from README:
        export CC=$(which icx)
        export CXX=$(which icpx)
        cp ./src/examples/ncrystal_example_cpp.cc ./my_cpp_code.cpp
        cp ./src/examples/ncrystal_example_c.c ./my_c_code.c

        test -f $(ncrystal-config --show libpath)
        test -d $(ncrystal-config --show libdir)
        #FIXME: Why is this next line needed?!?
        #export LD_LIBRARY_PATH="$(ncrystal-config --show libdir):${LD_LIBRARY_PATH:-}"

        #NOTE: Important that build flags comes AFTER the code being
        #compiled. Otherwise ncrystal symbols will be initially ignored, leading
        #to errors later:
        $CC -std=c11 my_c_code.c $(ncrystal-config --show buildflags) -o my_c_app
        ./my_c_app
        $CXX -std=c++17 my_cpp_code.cpp $(ncrystal-config --show buildflags) -o my_cpp_app
        ./my_cpp_app
        echo "Custom compilation of downstream C/C++ code succeeded"

#    - name: install oneAPI MKL library
#      run: |
#        sudo apt install intel-oneapi-mkl-devel

#TK    - name: Add Intel package sources
#TK      run: |
#TK        wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | gpg --dearmor | sudo tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null
#TK        echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
#TK        sudo apt update
#TK
#TK    - name: Install Intel OneAPI Base Toolkit
#TK      run: |
#TK        sudo apt install intel-basekit