ci.yml

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/"