Merge remote-tracking branch 'debichem/cmake-soname' into v2.8.x #99
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| name: Build | |
| on: | |
| push: | |
| branches: | |
| - master | |
| pull_request: | |
| jobs: | |
| build_repo: | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| build_type : [ Release, Debug ] | |
| os : [ macos-latest, ubuntu-20.04 ] | |
| include: | |
| - os: ubuntu-20.04 | |
| cxx: g++-10 | |
| cc: gcc-10 | |
| - os: macos-latest | |
| cxx: clang++ | |
| cc: clang | |
| name: "Repo • ${{ matrix.os }}: ${{ matrix.cxx }} ${{ matrix.build_type }}" | |
| runs-on: ${{ matrix.os }} | |
| env: | |
| CC: ${{ matrix.cc }} | |
| 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=${{github.workspace}}/build/library/install | |
| -DPython_EXECUTABLE=${{ matrix.os == 'macos-latest' && '/usr/local/Frameworks/Python.framework/Versions/3.11/bin/python3.11' || '/usr/bin/python3.8' }} | |
| outputs: | |
| should_skip: ${{ steps.skip_check.outputs.should_skip }} | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - id: skip_check | |
| name: Check if can skip | |
| uses: fkirc/skip-duplicate-actions@v5 | |
| 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 python@3.11 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++-10 gfortran-10 liblapack-dev libboost-dev libeigen3-dev ccache python3-numpy python3-scipy | |
| echo "FC=/usr/bin/gfortran-10" >> $GITHUB_ENV | |
| echo "EIGEN3_INCLUDE_DIR=/usr/include/eigen3" >> $GITHUB_ENV | |
| - name: Prepare ccache timestamp | |
| if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
| id: ccache_cache_timestamp | |
| shell: cmake -P {0} | |
| run: | | |
| string(TIMESTAMP current_date "%Y-%m-%d-%H;%M;%S" UTC) | |
| message("\"timestamp=${current_date}\" >> $GITHUB_OUTPUT") | |
| - name: Setup ccache cache files | |
| if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
| uses: actions/cache@v3 | |
| 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 | |
| echo "ARTIFACT=`ls -1 libint*tgz`" >> $GITHUB_ENV | |
| - name: Archive Library Tarball | |
| if: ${{ steps.skip_check.outputs.should_skip != 'true' && matrix.build_type == 'Release'}} | |
| uses: actions/upload-artifact@v3 | |
| with: | |
| if-no-files-found: error | |
| name: ${{ runner.os }}-${{ matrix.cxx }} | |
| path: ${{github.workspace}}/build/compiler/${{ env.ARTIFACT }} | |
| retention-days: 1 | |
| - 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 $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 2.8.1 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: ${{github.workspace}}/build/library | |
| run: | | |
| cd libint-2* | |
| cd build | |
| cmake . -DLIBINT2_PYTHON=ON | |
| cmake --build . --target libint2-python | |
| cmake --build . --target libint2-python-test | |
| build_export: | |
| # to debug the second stage, it is handy to short-circuit the first stage down to ~6 minutes: | |
| # * run only the Linux/Release (remove items from matrix.build_type and matrix.os) | |
| # * don't generate any derivative ints (edit CPPFLAGS) | |
| # * turn off generator testing (comment out "make check" and "stdtests.pl" lines) | |
| # * suppress last two (test library and bindings) steps ("if: false") | |
| needs: build_repo | |
| if: always() && (needs.build_repo.outputs.should_skip != 'true') | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| cfg: | |
| - runs-on: ubuntu-latest | |
| lane: ubuntu-gnu | |
| libargs: > | |
| -DBUILD_SHARED_LIBS=ON | |
| testargs: "" | |
| # note full paths depend on setup-miniconda: | |
| # * Miniforge is miniconda3 vs. Miniconda is miniconda | |
| - runs-on: windows-latest | |
| lane: windows-clang-cl | |
| libargs: > | |
| -GNinja | |
| -DCMAKE_BUILD_TYPE=Release | |
| -DBUILD_SHARED_LIBS=OFF | |
| -DCMAKE_CXX_COMPILER=clang-cl | |
| -DCMAKE_C_COMPILER=clang-cl | |
| -DCMAKE_CXX_FLAGS="/source-charset:utf-8 /execution-charset:utf-8 /DUNICODE /D_UNICODE" | |
| testargs: > | |
| -GNinja | |
| -DCMAKE_BUILD_TYPE=Release | |
| -DCMAKE_CXX_COMPILER=clang-cl | |
| -DCMAKE_C_COMPILER=clang-cl | |
| - runs-on: macos-latest | |
| lane: macos-clang | |
| libargs: > | |
| -DBUILD_SHARED_LIBS=ON | |
| testargs: "" | |
| - runs-on: ubuntu-latest | |
| lane: ubuntu-intel | |
| libargs: > | |
| -DCMAKE_CXX_COMPILER=icpx | |
| -DCMAKE_CXX_FLAGS="--gcc-toolchain=${CONDA_PREFIX} --sysroot=${CONDA_PREFIX}/${HOST}/sysroot -target ${HOST}" | |
| testargs: > | |
| -DCMAKE_CXX_COMPILER=icpx | |
| -DCMAKE_CXX_FLAGS="--gcc-toolchain=${CONDA_PREFIX} --sysroot=${CONDA_PREFIX}/${HOST}/sysroot -target ${HOST}" | |
| name: "Export • ${{ matrix.cfg.lane }}" | |
| runs-on: ${{ matrix.cfg.runs-on }} | |
| steps: | |
| # Note we're not checking out the repo. All src from Linux tarball generated above. | |
| - name: Write a Conda Env File | |
| shell: bash -l {0} | |
| run: | | |
| cat > export.yaml <<EOF | |
| name: test | |
| channels: | |
| - conda-forge | |
| dependencies: | |
| - cmake | |
| - ninja | |
| - cxx-compiler | |
| - python | |
| - boost | |
| - eigen | |
| - numpy | |
| - scipy | |
| - pybind11 | |
| #- dpcpp_linux-64 | |
| EOF | |
| if [[ "${{ runner.os }}" == "Windows" ]]; then | |
| sed -i "s/- cxx/#- cxx/g" export.yaml | |
| fi | |
| if [[ "${{ matrix.cfg.lane }}" == "ubuntu-intel" ]]; then | |
| sed -i "s/#- dpcpp_linux-64/- dpcpp_linux-64/g" export.yaml | |
| fi | |
| cat export.yaml | |
| - name: Create Conda Environment | |
| uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| miniforge-variant: Mambaforge | |
| use-mamba: true | |
| python-version: "3.9" | |
| activate-environment: test | |
| channels: conda-forge | |
| environment-file: export.yaml | |
| show-channel-urls: true | |
| - name: Environment Information | |
| shell: bash -l {0} | |
| run: | | |
| conda info | |
| conda list | |
| - name: Prepare compiler environment for Windows | |
| if: ${{ runner.os == 'Windows' }} | |
| uses: ilammy/msvc-dev-cmd@v1 | |
| with: | |
| arch: x64 | |
| - uses: actions/download-artifact@v3 | |
| with: | |
| name: Linux-g++-10 | |
| - name: Extract, Build, Install Libint Library | |
| shell: bash -l {0} | |
| run: | | |
| tar -zxf libint*tgz | |
| mkdir libint && mv libint-2*/* libint/ && cd libint/ | |
| cmake \ | |
| -S. \ | |
| -Bbuild \ | |
| -GNinja \ | |
| -DCMAKE_INSTALL_PREFIX="${{github.workspace}}/installed" \ | |
| -DCMAKE_CXX_COMPILER=${CXX} \ | |
| -DLIBINT2_PYTHON=ON \ | |
| -DCMAKE_PREFIX_PATH="${CONDA_PREFIX}" \ | |
| ${{ matrix.cfg.libargs }} | |
| cmake --build build --target install libint2-python-test | |
| - name: Test Libint library - unit tests | |
| shell: bash -l {0} | |
| working-directory: ${{github.workspace}}/libint/build | |
| run: | | |
| cmake --build . --target check | |
| - name: Test Libint library - consume installation for SCF | |
| shell: bash -l {0} | |
| run: | | |
| mkdir test_installed_library && cd test_installed_library | |
| cat > CMakeLists.txt <<EOF | |
| cmake_minimum_required(VERSION 3.8) | |
| project(hf++) | |
| find_package(Libint2 2.8.1 REQUIRED) | |
| get_target_property(_l2_maxam Libint2::int2 Libint2_MAX_AM_ERI) | |
| message("Libint2_MAX_AM_ERI \${_l2_maxam}") | |
| find_package(Threads) # clang does not autolink threads even though we are using std::thread | |
| add_executable(hf++ EXCLUDE_FROM_ALL "../libint/tests/hartree-fock/hartree-fock++.cc") | |
| target_link_libraries(hf++ Libint2::cxx Threads::Threads) | |
| EOF | |
| cmake -S . -B build -DCMAKE_PREFIX_PATH="${{github.workspace}}/installed" ${{ matrix.cfg.testargs }} | |
| cmake --build build --target hf++ | |
| ./build/hf++ ../libint/tests/hartree-fock/h2o_rotated.xyz | python ../libint/tests/hartree-fock/hartree-fock++-validate.py ../libint/MakeVars.features | |
| - name: Build & Test Python bindings (again, independently) | |
| shell: bash -l {0} | |
| working-directory: ${{github.workspace}}/libint/python | |
| run: | | |
| cmake . -D CMAKE_PREFIX_PATH="${{github.workspace}}/installed" ${{ matrix.cfg.testargs }} | |
| cmake --build . --target libint2-python | |
| cmake --build . --target libint2-python-test |