Update .gitignore #64
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| name: CI | |
| on: | |
| push: | |
| branches: | |
| - master | |
| pull_request: | |
| jobs: | |
| build: | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| cfg: | |
| - label: L-Gnu | |
| runs-on: ubuntu-latest | |
| python-version: "3.10" | |
| blas: MKL | |
| build_type: Release | |
| cmargs: > | |
| -D BUILD_SHARED_LIBS=ON | |
| -D LIBEFP_ENABLE_OPENMP=ON | |
| pytest-marker-expr: "test" # i.e., all | |
| - label: L-Gnu | |
| runs-on: ubuntu-latest | |
| python-version: "3.10" | |
| blas: OBL | |
| build_type: Release | |
| cmargs: > | |
| -D BUILD_SHARED_LIBS=ON | |
| -D LIBEFP_ENABLE_OPENMP=ON | |
| pytest-marker-expr: "test" | |
| - label: L-Intel | |
| runs-on: ubuntu-latest | |
| python-version: "3.10" | |
| blas: MKL | |
| build_type: Release | |
| cmargs: > | |
| -D CMAKE_C_COMPILER=icx | |
| -D CMAKE_CXX_COMPILER=icpx | |
| -D CMAKE_C_FLAGS="--gcc-toolchain=${CONDA_PREFIX} --sysroot=${CONDA_PREFIX}/${HOST}/sysroot -target ${HOST}" | |
| -D CMAKE_CXX_FLAGS="--gcc-toolchain=${CONDA_PREFIX} --sysroot=${CONDA_PREFIX}/${HOST}/sysroot -target ${HOST}" | |
| -D BUILD_SHARED_LIBS=ON | |
| -D LIBEFP_ENABLE_OPENMP=OFF | |
| pytest-marker-expr: "not dict_5" # the forced fail fails? | |
| - label: M-Clang | |
| # NaNs in tests on macos-latest (macos-12) | |
| runs-on: macos-13 | |
| python-version: "3.10" | |
| blas: OBL | |
| build_type: Release | |
| cmargs: > | |
| -D BUILD_SHARED_LIBS=ON | |
| -D LIBEFP_ENABLE_OPENMP=ON | |
| pytest-marker-expr: "test" | |
| - label: M-Clang | |
| # NaNs in tests on macos-latest (macos-12) | |
| runs-on: macos-13 | |
| python-version: "3.10" | |
| blas: ACC | |
| build_type: Release | |
| cmargs: > | |
| -D BUILD_SHARED_LIBS=ON | |
| -D LIBEFP_ENABLE_OPENMP=ON | |
| pytest-marker-expr: "test" | |
| - label: W-MinGW | |
| runs-on: windows-latest | |
| python-version: "3.10" | |
| blas: MKL | |
| build_type: Release | |
| cmargs: > | |
| -D CMAKE_C_COMPILER="gcc.exe" | |
| -D CMAKE_CXX_COMPILER="g++.exe" | |
| -D CMAKE_Fortran_COMPILER="gfortran.exe" | |
| -D BUILD_SHARED_LIBS=OFF | |
| -D LIBEFP_ENABLE_OPENMP=ON | |
| # using gnu, not clang-cl, for consistent compiler stack incl. Fortran | |
| pytest-marker-expr: "test" | |
| name: "Build • 🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }} • ${{ matrix.cfg.blas }}" | |
| runs-on: ${{ matrix.cfg.runs-on }} | |
| defaults: | |
| run: | |
| shell: bash -el {0} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Write a Conda Env File | |
| run: | | |
| cat > export.yaml <<EOF | |
| name: libefp-dev | |
| dependencies: | |
| - cmake | |
| - ninja | |
| - c-compiler | |
| - fortran-compiler | |
| #- dpcpp_linux-64 | |
| - blas-devel | |
| #MKL- libblas=*=*mkl | |
| #ACC- libblas=*=*accelerate | |
| #OBL- libblas=*=*openblas | |
| #OBL- openblas=*=*openmp* | |
| # pylibefp | |
| - cxx-compiler | |
| - pybind11 | |
| - qcelemental | |
| #- libpython | |
| - pytest | |
| EOF | |
| if [[ "${{ runner.os }}" == "Linux" ]]; then | |
| : | |
| sed -i "s;#${{ matrix.cfg.blas }};;g" export.yaml | |
| if [[ "${{ matrix.cfg.label }}" == "L-Intel" ]]; then | |
| sed -i "s/#- dpcpp_linux-64/- dpcpp_linux-64/g" export.yaml | |
| fi | |
| fi | |
| if [[ "${{ runner.os }}" == "macOS" ]]; then | |
| : | |
| sed -E -i.bak "s;#${{ matrix.cfg.blas }};;g" export.yaml | |
| fi | |
| if [[ "${{ runner.os }}" == "Windows" ]]; then | |
| : | |
| sed -i "s;fortran-compiler;m2w64-gcc-fortran;g" export.yaml | |
| sed -i "s;#${{ matrix.cfg.blas }};;g" export.yaml | |
| sed -i "s;openmp;pthreads;g" export.yaml # W openblas is pthreads | |
| sed -i "s;#- libpython;- libpython;g" export.yaml | |
| fi | |
| # model sed for L/W | |
| # sed -i "s;;;g" export.yaml | |
| # model sed for M | |
| # sed -E -i.bak "s;;;g" export.yaml | |
| cat export.yaml | |
| - name: Install dependencies | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| activate-environment: libefp-dev | |
| environment-file: export.yaml | |
| python-version: ${{ matrix.cfg.python-version }} | |
| miniforge-variant: Mambaforge | |
| use-mamba: true | |
| channels: conda-forge,nodefaults | |
| - name: Environment Information | |
| run: | | |
| mamba info | |
| mamba list | |
| - name: Configure CMake | |
| run: | | |
| cmake \ | |
| -S . \ | |
| -B "${{ github.workspace }}/build" \ | |
| -G Ninja \ | |
| -D CMAKE_INSTALL_PREFIX="${{ github.workspace }}/installed" \ | |
| -D CMAKE_PREFIX_PATH="${CONDA_PREFIX}" \ | |
| ${{ matrix.cfg.cmargs }} | |
| - name: Build & Install | |
| run: cmake --build "${{ github.workspace }}/build" --config ${{ matrix.cfg.build_type }} --target install | |
| - name: Inspect linkage | |
| run: | | |
| if [[ "${{ runner.os }}" == "Linux" ]]; then | |
| ldd "${{ github.workspace }}/installed/lib/libefp.so" | |
| ldd "${{ github.workspace }}/installed/bin/efpmd" | |
| fi | |
| if [[ "${{ runner.os }}" == "macOS" ]]; then | |
| otool -L "${{ github.workspace }}/installed/lib/libefp.dylib" | |
| otool -L "${{ github.workspace }}/installed/bin/efpmd" | |
| fi | |
| if [[ "${{ runner.os }}" == "Windows" ]]; then | |
| # library is static | |
| objdump.exe -p "${{ github.workspace }}\\installed\\bin\\efpmd.exe" | grep "dll" | |
| fi | |
| - name: Test (CTest) - unit tests | |
| run: ctest --output-on-failure --test-dir "${{ github.workspace }}/build" | |
| - name: Test (find_package) - consume installation | |
| run: | | |
| mkdir test_installed_library && cd test_installed_library | |
| cat > CMakeLists.txt <<EOF | |
| cmake_minimum_required(VERSION 3.16) | |
| project(sample) | |
| find_package(libefp REQUIRED) | |
| include(CMakePrintHelpers) | |
| cmake_print_properties( | |
| TARGETS | |
| libefp::efp | |
| libefp::efpmd | |
| tgt::lapack | |
| OpenMP::OpenMP_C | |
| PROPERTIES | |
| IMPORTED_LINK_DEPENDENT_LIBRARIES | |
| IMPORTED_LOCATION | |
| INTERFACE_LOCATION | |
| INTERFACE_LINK_LIBRARIES | |
| INTERFACE_INCLUDE_DIRECTORIES | |
| INTERFACE_COMPILE_DEFINITIONS | |
| INTERFACE_COMPILE_OPTIONS | |
| INTERFACE_SYSTEM_INCLUDE_DIRECTORIES | |
| ) | |
| add_executable(hello "hello.c") | |
| target_link_libraries(hello libefp::efp) | |
| EOF | |
| cat > hello.c <<EOF | |
| #include <stdio.h> | |
| #include <efp.h> | |
| int main() { | |
| printf("Hello World"); | |
| return 0; | |
| } | |
| EOF | |
| cmake -S . -B build -G Ninja --log-level verbose -DCMAKE_BUILD_TYPE=Release -DCMAKE_PREFIX_PATH="${CONDA_PREFIX};${{ github.workspace }}/installed" | |
| cmake --build build | |
| ./build/hello | |
| # Step is unnecessary; remove for debugging. | |
| - name: Confound Environment - test fetched pybind11 | |
| if: ${{ matrix.cfg.blas == 'OBL' }} | |
| run: mamba remove pybind11 | |
| - name: Build & Install Python bindings | |
| run: | | |
| cd python | |
| cmake \ | |
| -S . \ | |
| -B build \ | |
| -G Ninja \ | |
| -D CMAKE_PREFIX_PATH="${CONDA_PREFIX};${{ github.workspace }}/installed" \ | |
| -D CMAKE_INSTALL_PREFIX="${{ github.workspace }}/installed" \ | |
| ${{ matrix.cfg.cmargs }} | |
| cmake --build build --target install | |
| # psi4 with MKL avail for qmefp test | |
| - name: Install Psi4 for QM/EFP testing | |
| if: ${{ matrix.cfg.blas == 'MKL' }} | |
| run: conda install psi4 -c conda-forge | |
| - name: Test (pytest) -- unit tests Python bindings | |
| run: | | |
| PYTHONPATH="${{ github.workspace }}/installed/lib" \ | |
| pytest --cache-clear -v -rws --color=yes \ | |
| --durations=50 --durations-min=1 --strict-markers \ | |
| -k "${{ matrix.cfg.pytest-marker-expr }}" \ | |
| "${{ github.workspace }}/installed/" |