CI: Run ncrystal_example_py from src dir #387
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| 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 | |
| ${{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: | |
| cp ./src/examples/ncrystal_example_cpp.cc ./my_cpp_code.cpp | |
| cp ./src/examples/ncrystal_example_c.c ./my_c_code.c | |
| cc -std=c11 $(ncrystal-config --show buildflags) my_c_code.c -o my_c_app | |
| ./my_c_app | |
| c++ -std=c++17 $(ncrystal-config --show buildflags)${LDFLAGS} ${CXXFLAGS} my_cpp_code.cpp -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 |