full cmake 7/N: library #59
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| name: BuildCM | |
| on: | |
| push: | |
| branches: | |
| - master | |
| pull_request: | |
| jobs: | |
| build_repo: | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| build_type : [ Release, Debug ] | |
| os : [ macos-latest, ubuntu-20.04 ] | |
| #os : [ ubuntu-20.04 ] | |
| subproject : [ ON, OFF ] | |
| exclude: | |
| - build_type: Release | |
| subproject: ON | |
| include: | |
| - os: ubuntu-20.04 | |
| cxx: g++-10 | |
| cc: gcc-10 | |
| compressor: gzip | |
| - os: macos-latest | |
| cxx: clang++ | |
| cc: clang | |
| compressor: bzip2 | |
| - build_type: Debug | |
| build_shared_libs: OFF | |
| do_fortran: ON | |
| - build_type: Release | |
| build_shared_libs: ON | |
| os: ubuntu-20.04 | |
| do_fortran: ON | |
| - build_type: Release | |
| build_shared_libs: ON | |
| os: macos-latest | |
| do_fortran: OFF | |
| # someday when mac+fortran+shared is fixed (plus universal do_fortran: ON) | |
| #- build_type: Release | |
| # build_shared_libs: ON | |
| name: "Repo • ${{ matrix.os }}: ${{ matrix.cxx }} ${{ matrix.build_type }} shared=${{ matrix.build_shared_libs }} fetch=${{ matrix.subproject }}" | |
| runs-on: ${{ matrix.os }} | |
| env: | |
| CC: ${{ matrix.cc }} | |
| CXX : ${{ matrix.cxx }} | |
| CCACHE_DIR : ${{github.workspace}}/build/.ccache | |
| CCACHE_COMPRESS : true | |
| CCACHE_COMPRESSLEVEL : 6 | |
| BUILD_CONFIG : > | |
| -G Ninja | |
| -D CMAKE_BUILD_TYPE=${{ matrix.build_type }} | |
| -D BUILD_SHARED_LIBS=${{ matrix.build_shared_libs }} | |
| -D LIBINT_BUILD_LIBRARY_AS_SUBPROJECT=${{ matrix.subproject }} | |
| -D MPIEXEC_PREFLAGS='--bind-to;none;--allow-run-as-root' | |
| -D CMAKE_INSTALL_PREFIX=${{github.workspace}}/build/library | |
| -D WITH_MAX_AM=2;2 | |
| -D WITH_ERI_MAX_AM=2;2 | |
| -D WITH_ERI3_MAX_AM=3;2 | |
| -D ENABLE_ERI=1 | |
| -D ENABLE_ERI3=1 | |
| -D ENABLE_ONEBODY=1 | |
| -D DISABLE_ONEBODY_PROPERTY_DERIVS=ON | |
| -D MULTIPOLE_MAX_ORDER=2 | |
| -D LIBINT2_ENABLE_FORTRAN=${{ matrix.do_fortran }} | |
| -D LIBINT2_ENABLE_PYTHON=ON | |
| -D Python_EXECUTABLE=${{ matrix.os == 'macos-latest' && '/usr/local/Frameworks/Python.framework/Versions/3.11/bin/python3.11' || '/usr/bin/python3.8' }} | |
| -D EXPORT_COMPRESSOR=${{ matrix.compressor }} | |
| outputs: | |
| should_skip: ${{ steps.skip_check.outputs.should_skip }} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| fetch-depth: 0 | |
| # fetch-depth: 0 for git history to compute version | |
| - 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 ccache [email protected] numpy scipy | |
| echo "FC=/usr/local/bin/gfortran-10" >> $GITHUB_ENV | |
| echo "EIGEN3_INCLUDE_DIR=/usr/local/include/eigen3" >> $GITHUB_ENV | |
| - name: Install prerequisite 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: Build Libint generator | |
| 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: | | |
| git describe --tags | |
| cmake -S ../.. -B build $BUILD_CONFIG --log-level=DEBUG | |
| cmake --build build --target check-libint2compiler | |
| - name: Generate Libint library tarball | |
| if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
| shell: bash | |
| working-directory: ${{github.workspace}}/build/compiler | |
| run: | | |
| cmake --build build --target export | |
| cd build && echo "ARTIFACT=`ls -1 libint*z*`" >> $GITHUB_ENV | |
| - name: Archive Libint 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: ${{github.workspace}}/build/compiler/build/${{ env.ARTIFACT }} | |
| retention-days: 1 | |
| - name: Build Libint library (FetchContent=${{ matrix.subproject }}) | |
| if: ${{ steps.skip_check.outputs.should_skip }} | |
| shell: bash | |
| working-directory: ${{github.workspace}}/build/compiler | |
| run: cmake --build build | |
| - name: Test Libint library - unit tests | |
| if: false | |
| shell: bash | |
| working-directory: ${{github.workspace}}/build/compiler | |
| run: CTEST_PARALLEL_LEVEL=2 cmake --build build --target check-libint2 | |
| - name: Build & Test Python bindings | |
| if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
| shell: bash | |
| working-directory: ${{github.workspace}}/build/compiler | |
| run: cmake --build build --target check-python | |
| #rm -rf buildcm/ && cmake -S. -Bbuildcm -GNinja -DEXPORT_COMPRESSOR=bzip2 -DWITH_MAX_AM="2;2" -DWITH_ERI_MAX_AM="2;2" -DWITH_ERI3_MAX_AM="3;2" -DENABLE_ERI=1 -DENABLE_ERI3=1 -DMULTIPOLE_MAX_ORDER=2 -DBUILD_SHARED_LIBS=ON && time cmake --build buildcm --target check-libint2 | |
| build_export: | |
| # to debug the second stage, it is handy to short-circuit the first stage: | |
| # * suppress steps beyond "Archive Library Tarball" with "if: false" | |
| # * for further reduction, run mostly Linux lanes with "os : [ ubuntu-20.04 ]" | |
| needs: build_repo | |
| if: always() && (needs.build_repo.outputs.should_skip != 'true') | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| cfg: | |
| - runs-on: ubuntu-latest | |
| lane: ubuntu-gnu | |
| libargs: > | |
| -D BUILD_SHARED_LIBS=ON | |
| -D LIBINT2_ENABLE_FORTRAN=ON | |
| testargs: "" | |
| - runs-on: windows-latest | |
| lane: windows-clang-cl | |
| libargs: > | |
| -G Ninja | |
| -D CMAKE_BUILD_TYPE=Release | |
| -D BUILD_SHARED_LIBS=OFF | |
| -D CMAKE_CXX_COMPILER=clang-cl | |
| -D CMAKE_C_COMPILER=clang-cl | |
| testargs: > | |
| -G Ninja | |
| -D CMAKE_BUILD_TYPE=Release | |
| -D CMAKE_CXX_COMPILER=clang-cl | |
| -D CMAKE_C_COMPILER=clang-cl | |
| - runs-on: macos-latest | |
| lane: macos-clang | |
| libargs: > | |
| -D BUILD_SHARED_LIBS=OFF | |
| -D LIBINT2_ENABLE_FORTRAN=ON | |
| # return to shared when mac+fortran+shared is fixed | |
| testargs: "" | |
| - runs-on: ubuntu-latest | |
| lane: ubuntu-intel | |
| libargs: > | |
| -D CMAKE_CXX_COMPILER=icpx | |
| -D CMAKE_CXX_FLAGS="--gcc-toolchain=${CONDA_PREFIX} --sysroot=${CONDA_PREFIX}/${HOST}/sysroot -target ${HOST}" | |
| testargs: > | |
| -D CMAKE_CXX_COMPILER=icpx | |
| -D CMAKE_CXX_FLAGS="--gcc-toolchain=${CONDA_PREFIX} --sysroot=${CONDA_PREFIX}/${HOST}/sysroot -target ${HOST}" | |
| name: "Export • ${{ matrix.cfg.lane }}" | |
| runs-on: ${{ matrix.cfg.runs-on }} | |
| steps: | |
| # Note we're not checking out the repo. All src from Linux tarball generated above. | |
| - name: Write a Conda Env File | |
| shell: bash -l {0} | |
| run: | | |
| cat > export.yaml <<EOF | |
| name: test | |
| channels: | |
| - conda-forge | |
| dependencies: | |
| - cmake | |
| - ninja | |
| - cxx-compiler | |
| - fortran-compiler | |
| - python | |
| - boost | |
| - eigen | |
| - numpy | |
| - scipy | |
| - pybind11 | |
| #- dpcpp_linux-64 | |
| EOF | |
| if [[ "${{ runner.os }}" == "Windows" ]]; then | |
| sed -i "s/- cxx/#- cxx/g" export.yaml | |
| sed -i "s/- fortran/#- fortran/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: ${{ runner.os == 'Windows' }} | |
| uses: ilammy/msvc-dev-cmd@v1 | |
| with: | |
| arch: x64 | |
| - uses: actions/download-artifact@v3 | |
| with: | |
| name: Linux-g++-10 | |
| - name: Extract, Build, Install Libint Library | |
| shell: bash -l {0} | |
| run: | | |
| tar -zxf libint*tgz | |
| mkdir libint && mv libint-2*/* libint/ && cd libint/ | |
| cmake \ | |
| -S . \ | |
| -B build \ | |
| -G Ninja \ | |
| -D CMAKE_INSTALL_PREFIX="${{github.workspace}}/installed" \ | |
| -D CMAKE_CXX_COMPILER=${CXX} \ | |
| -D LIBINT2_ENABLE_PYTHON=ON \ | |
| -D CMAKE_PREFIX_PATH="${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 | |