Merge pull request #268 from loriab/ci_pb11 #554
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| name: Linux/MacOS Build | |
| on: [push, pull_request] | |
| #env: | |
| jobs: | |
| build: | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| build_type : [ Release, Debug ] | |
| os : [ macos-latest, ubuntu-20.04 ] | |
| include: | |
| - os: ubuntu-20.04 | |
| cxx: /usr/bin/g++-9 | |
| - os: macos-latest | |
| cxx: clang++ | |
| name: "${{ matrix.os }}: ${{ matrix.cxx }} ${{ matrix.build_type }}" | |
| runs-on: ${{ matrix.os }} | |
| env: | |
| CXX : ${{ matrix.cxx }} | |
| CCACHE_DIR : ${{github.workspace}}/build/.ccache | |
| CCACHE_COMPRESS : true | |
| CCACHE_COMPRESSLEVEL : 6 | |
| BUILD_CONFIG : > | |
| -G Ninja | |
| -DCMAKE_BUILD_TYPE=${{ matrix.build_type }} | |
| -DCMAKE_PREFIX_PATH=/usr/local/Cellar/eigen/3.3.9;/usr/local/opt/bison | |
| -DBUILD_SHARED_LIBS=OFF | |
| -DCMAKE_POSITION_INDEPENDENT_CODE=ON | |
| -DMPIEXEC_PREFLAGS='--bind-to;none;--allow-run-as-root' | |
| -DENABLE_FORTRAN=ON | |
| -DCMAKE_INSTALL_PREFIX=${{github.workspace}}/build/library/install | |
| outputs: | |
| should_skip: ${{ steps.skip_check.outputs.should_skip }} | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - id: skip_check | |
| name: Check if can skip | |
| uses: fkirc/[email protected] | |
| with: | |
| cancel_others: 'true' | |
| - name: Create Build Environment | |
| if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
| # Some projects don't allow in-source building, so create a separate build directory | |
| # We'll use this as our working directory for all subsequent commands | |
| run: | | |
| cmake -E make_directory ${{github.workspace}}/build/compiler | |
| cmake -E make_directory ${{github.workspace}}/build/library | |
| cmake -E make_directory ${{github.workspace}}/build/library_test | |
| - name: Install prerequisite MacOS packages | |
| if: ${{ steps.skip_check.outputs.should_skip != 'true' && matrix.os == 'macos-latest' }} | |
| run: | | |
| brew install ninja gcc@10 boost eigen bison ccache automake python3 numpy scipy | |
| echo "FC=/usr/local/bin/gfortran-10" >> $GITHUB_ENV | |
| echo "EIGEN3_INCLUDE_DIR=/usr/local/include/eigen3" >> $GITHUB_ENV | |
| - name: Install prerequisites Ubuntu packages | |
| if: ${{ steps.skip_check.outputs.should_skip != 'true' && matrix.os == 'ubuntu-20.04' }} | |
| run: | | |
| sudo apt-get update | |
| sudo apt-get install ninja-build g++-9 gfortran-9 liblapack-dev libboost-dev libeigen3-dev ccache python3-numpy python3-scipy | |
| echo "FC=/usr/bin/gfortran-9" >> $GITHUB_ENV | |
| echo "EIGEN3_INCLUDE_DIR=/usr/include/eigen3" >> $GITHUB_ENV | |
| - name: Prepare ccache timestamp | |
| if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
| id: ccache_cache_timestamp | |
| shell: cmake -P {0} | |
| run: | | |
| string(TIMESTAMP current_date "%Y-%m-%d-%H;%M;%S" UTC) | |
| message("::set-output name=timestamp::${current_date}") | |
| - name: Setup ccache cache files | |
| if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
| uses: actions/[email protected] | |
| with: | |
| path: ${{github.workspace}}/build/.ccache | |
| key: ${{ matrix.config.name }}-ccache-${{ steps.ccache_cache_timestamp.outputs.timestamp }} | |
| restore-keys: | | |
| ${{ matrix.config.name }}-ccache- | |
| - name: Generate configure script | |
| if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
| shell: bash | |
| working-directory: ${{github.workspace}} | |
| run: ./autogen.sh && ls -l ${{github.workspace}}/configure | |
| - name: Generate Libint library | |
| if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
| # Use a bash shell so we can use the same syntax for environment variable | |
| # access regardless of the host operating system | |
| shell: bash | |
| working-directory: ${{github.workspace}}/build/compiler | |
| run: | | |
| CPPFLAGS="-I$EIGEN3_INCLUDE_DIR" CXXFLAGS="-std=c++11 -Wno-enum-compare" ${{github.workspace}}/configure --with-max-am=2,2 --with-eri-max-am=2,2 --with-eri3-max-am=3,2 --enable-eri=1 --enable-eri3=1 --enable-1body=1 --disable-1body-property-derivs --with-multipole-max-order=2 | |
| make -j3 | |
| make check | |
| cd src/bin/test_eri && ./stdtests.pl && cd ../../.. | |
| make export | |
| - name: Build+test+install Libint library | |
| if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
| shell: bash | |
| working-directory: ${{github.workspace}}/build/library | |
| run: | | |
| tar -xzf ../compiler/libint-2*.tgz | |
| cd libint-2* | |
| echo "LIBINT_EXPORTED_DIR=`pwd`" >> $GITHUB_ENV | |
| cmake -S . -B build -DCMAKE_BUILD_TYPE=$BUILD_TYPE -DPYTHON_EXECUTABLE=`which python3` $BUILD_CONFIG | |
| cmake --build build --target check | |
| cmake --build build --target install | |
| - name: Test installed Libint library | |
| if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
| shell: bash | |
| working-directory: ${{github.workspace}}/build/library_test | |
| run: | | |
| cat > CMakeLists.txt <<EOF | |
| cmake_minimum_required(VERSION 3.8) | |
| project(hf++) | |
| find_package(Libint2 2.8.0 REQUIRED) | |
| find_package(Threads) # clang does not autolink threads even though we are using std::thread | |
| add_executable(hf++ EXCLUDE_FROM_ALL $LIBINT_EXPORTED_DIR/tests/hartree-fock/hartree-fock++.cc) | |
| target_link_libraries(hf++ Libint2::cxx Threads::Threads) | |
| EOF | |
| cmake . -DCMAKE_PREFIX_PATH=${{github.workspace}}/build/library/install -DCMAKE_BUILD_TYPE=$BUILD_TYPE | |
| cmake --build . --target hf++ | |
| ./hf++ $LIBINT_EXPORTED_DIR/tests/hartree-fock/h2o_rotated.xyz | python $LIBINT_EXPORTED_DIR/tests/hartree-fock/hartree-fock++-validate.py $LIBINT_EXPORTED_DIR/MakeVars.features | |
| - name: Build Python bindings | |
| if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
| shell: bash | |
| working-directory: ${{github.workspace}}/build/library | |
| run: | | |
| cd libint-2* | |
| cd build | |
| cmake . -DLIBINT2_PYTHON=ON | |
| cmake --build . --target libint2-python | |
| cmake --build . --target libint2-python-test | |