CI.yaml

name: CI

on:
  push:
    branches:    
      - main
  pull_request:
    branches:
      - main
  schedule:
    - cron: "0 0 * * 0"

# Download links for the Intel MKL library & Fortran compiler from:
# https://www.intel.com/content/www/us/en/developer/articles/tool/oneapi-standalone-components.html
# (while MKL is available through several package managers, the compiler is not and we are grouping these dependencies for simplicity)
env:
  IFORT_LINUX_URL: https://registrationcenter-download.intel.com/akdlm/IRC_NAS/0d65c8d4-f245-4756-80c4-6712b43cf835/l_fortran-compiler_p_2023.2.1.8_offline.sh
  MKL_LINUX_URL: https://registrationcenter-download.intel.com/akdlm/IRC_NAS/adb8a02c-4ee7-4882-97d6-a524150da358/l_onemkl_p_2023.2.0.49497_offline.sh
  IFORT_MAC_URL: https://registrationcenter-download.intel.com/akdlm/IRC_NAS/2fbce033-15f4-4e13-8d14-f5a2016541ce/m_fortran-compiler-classic_p_2023.2.0.49001_offline.dmg
  MKL_MAC_URL: https://registrationcenter-download.intel.com/akdlm/IRC_NAS/9399bece-76fb-4b1c-b15c-8ac295448513/m_onemkl_p_2023.2.0.49501_offline.dmg
  IFORT_WINDOWS_URL: https://registrationcenter-download.intel.com/akdlm/IRC_NAS/1720594b-b12c-4aca-b7fb-a7d317bac5cb/w_fortran-compiler_p_2023.2.1.7_offline.exe
  MKL_WINDOWS_URL: https://registrationcenter-download.intel.com/akdlm/IRC_NAS/2b9cdf66-5291-418e-a7e8-f90515cc9098/w_onemkl_p_2023.2.0.49500_offline.exe
  IFORT_WINDOWS_VERSION: 2023.2.1
  MKL_WINDOWS_VERSION: 2023.2.0

jobs:
  linux-static:
    runs-on: ubuntu-latest
    timeout-minutes: 30

    steps:
      - name: Check number of cores
        run: |
          lscpu
          lscpu | grep "CPU(s):                       " | awk '{print $2}' > num_cores
          echo "NUM_CORES=$(cat num_cores)" >> $GITHUB_ENV

      - uses: actions/checkout@v4

      - uses: actions/setup-python@v5
        with:
          python-version: '3.x'

      - name: Install dependencies with PyPI
        run: pip install numpy

      - name: Configure MOPAC with CMake
        run: |
          cmake -B build \
            -DCMAKE_BUILD_TYPE=Debug \
            -DTHREADS_KEYWORD=OFF \
            -DSTATIC_BUILD=ON

      - name: Build MOPAC with Make
        run: |
          cmake --build build -- -j$NUM_CORES

#      - name: Run Valgrind on MOPAC API tester
#        run: |
#          sudo apt update && sudo apt install -y valgrind
#          cd build/tests
#          valgrind -s --track-origins=yes --leak-check=yes ./mopac-api-test

      - name: Test MOPAC with CTest
        run: |
          cd build
          ctest -V -j $NUM_CORES

      - name: Save test results as an artifact (on failure)
        if: ${{ failure() }}
        uses: actions/upload-artifact@v4
        with:
          name: static-test-output
          path: build/tests

  code-coverage:
    runs-on: ubuntu-latest
    timeout-minutes: 30

    steps:
      - name: Check number of cores
        run: |
          lscpu
          lscpu | grep "CPU(s):                       " | awk '{print $2}' > num_cores
          echo "NUM_CORES=$(cat num_cores)" >> $GITHUB_ENV

      - uses: actions/checkout@v4

      - uses: actions/setup-python@v5
        with:
          python-version: '3.x'

      - name: Install lcov with Ubuntu package manager
        run: sudo apt-get install lcov

      - name: Install dependencies with PyPI
        run: pip install numpy

      - name: Configure MOPAC with CMake
        run: |
          cmake -B build \
            -DCMAKE_BUILD_TYPE=Debug \
            -DTHREADS_KEYWORD=OFF \
            -DENABLE_COVERAGE=ON

      - name: Build MOPAC with Make
        run: |
          cmake --build build -- -j$NUM_CORES

#      - name: Run Valgrind on MOPAC API tester
#        run: |
#          sudo apt update && sudo apt install -y valgrind
#          cd build/tests
#          valgrind -s --track-origins=yes --leak-check=yes ./mopac-api-test

      - name: Test MOPAC with CTest
        run: |
          cd build
          ctest -V -j $NUM_CORES

      - name: Save test results as an artifact (on failure)
        if: ${{ failure() }}
        uses: actions/upload-artifact@v4
        with:
          name: coverage-test-output
          path: build/tests

      - name: Upload coverage to Codecov
        uses: codecov/codecov-action@v4
        with:
          directory: build
          files: coverage.info
          token: ${{ secrets.CODECOV_TOKEN }}

  linux-build:
    # Ubuntu 22+ switched to newer glibc (2.34) that breaks the compatibility library right now
    runs-on: ubuntu-20.04
    timeout-minutes: 30

    steps:
      - name: Check number of cores
        run: |
          lscpu
          lscpu | grep "CPU(s):                       " | awk '{print $2}' > num_cores
          echo "NUM_CORES=$(cat num_cores)" >> $GITHUB_ENV

      - uses: actions/checkout@v4

      - uses: actions/setup-python@v5
        with:
          python-version: '3.x'

      # Set up the QT installer framework
      - uses: jmarrec/setup-qtifw@v1
        with:
          qtifw-version: '4.6.x'

      - name: Cache Intel dependencies
        id: cache-intel
        uses: actions/cache@v4
        with:
          path: /opt/intel
          key: cache-${{ env.IFORT_LINUX_URL }}-${{ env.MKL_LINUX_URL }}

      - name: Download & install Intel dependencies
        if: steps.cache-intel.outputs.cache-hit != 'true'
        run: |
          curl $IFORT_LINUX_URL --output ifort_download.sh
          sudo sh ifort_download.sh -a --silent --eula accept
          curl $MKL_LINUX_URL --output mkl_download.sh
          sudo sh mkl_download.sh -a --silent --eula accept

      - name: Clone glibc compatibility library
        uses: actions/checkout@v4
        with:
          repository: wheybags/glibc_version_header
          path: glibc

      - name: Install dependencies with PyPI
        run: pip install numpy

      - name: Configure MOPAC with CMake
        run: |
          source /opt/intel/oneapi/setvars.sh
          cmake -B build \
            -DCMAKE_Fortran_COMPILER=ifort \
            -DCMAKE_Fortran_FLAGS="-static-intel" \
            -DCMAKE_C_COMPILER=gcc \
            -DCMAKE_C_FLAGS="-include $GITHUB_WORKSPACE/glibc/version_headers/x64/force_link_glibc_2.17.h" \
            -DAUTO_BLAS=OFF \
            -DMOPAC_LINK="-Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_lp64.a ${MKLROOT}/lib/intel64/libmkl_intel_thread.a ${MKLROOT}/lib/intel64/libmkl_core.a -Wl,--end-group -liomp5 -lpthread -lm -ldl"

      - name: Build MOPAC with Make
        run: |
          source /opt/intel/oneapi/setvars.sh
          cmake --build build -- -j$NUM_CORES
          ldd -v build/mopac

      - name: Test MOPAC with CTest
        run: |
          source /opt/intel/oneapi/setvars.sh
          cd build
          ctest -V -j $NUM_CORES

      - name: Save test results as an artifact (on failure)
        if: ${{ failure() }}
        uses: actions/upload-artifact@v4
        with:
          name: linux-test-output
          path: build/tests

      - name: Package MOPAC with CPack
        run: |
          source /opt/intel/oneapi/setvars.sh
          cd build
          cpack -G IFW
          ls -l

      - name: Local installation test & minimal packaging
        run: |
          cd build
          sudo make install
          sudo cpack -G TGZ

      - name: Save executable as an artifact
        uses: actions/upload-artifact@v4
        with:
          name: linux-dist
          path: build/mopac-*-linux.*

  mac-build:
    # macos-latest is now ARM-based, MOPAC is being distributed for Intel-based Macs right now, so using latest free Intel-based standard runner
    runs-on: macos-13
    timeout-minutes: 30

    steps:
      - name: Check number of cores
        run: |
          system_profiler SPHardwareDataType
          system_profiler SPHardwareDataType | grep "Total Number of Cores" | awk '{print $5}' > num_cores
          echo "NUM_CORES=$(cat num_cores)" >> $GITHUB_ENV

      - uses: actions/checkout@v4

      - uses: actions/setup-python@v5
        with:
          python-version: '3.x'

      # Set up the QT installer framework
      - uses: jmarrec/setup-qtifw@v1
        with:
          qtifw-version: '4.6.x'

      - name: Fix permissions for cache restore
        run: |
          sudo mkdir -p /opt/intel
          sudo chown $USER /opt/intel

      - name: Cache Intel Fortran compiler
        id: cache-intel
        uses: actions/cache@v4
        with:
          path: /opt/intel
          key: cache-${{ env.IFORT_MAC_URL }}-${{ env.MKL_MAC_URL }}-macos-13

      - name: Download & install Intel Fortran compiler
        if: steps.cache-intel.outputs.cache-hit != 'true'
        run: |
          curl $MKL_MAC_URL --output mkl_download.dmg
          hdiutil attach mkl_download.dmg
          sudo /Volumes/m_onemkl*/bootstrapper.app/Contents/MacOS/install.sh --silent --eula accept
          curl $IFORT_MAC_URL --output ifort_download.dmg
          hdiutil attach ifort_download.dmg
          sudo /Volumes/m_fortran-compiler*/bootstrapper.app/Contents/MacOS/install.sh --silent --eula accept

      - name: Install dependencies with PyPI
        run: pip3 install numpy

      # AUTO_BLAS=OFF because find_package(BLAS) has a bug with static BLAS libraries on Mac
      - name: Configure MOPAC with CMake
        run: |
          source /opt/intel/oneapi/setvars.sh
          cmake -B build \
            -DCMAKE_OSX_DEPLOYMENT_TARGET=10.8 \
            -DCMAKE_Fortran_COMPILER=ifort \
            -DCMAKE_Fortran_FLAGS="-static-intel" \
            -DCMAKE_C_COMPILER=gcc \
            -DAUTO_BLAS=OFF \
            -DCMAKE_SHARED_LINKER_FLAGS="-Wl,-ld_classic" \
            -DCMAKE_EXE_LINKER_FLAGS="-Wl,-ld_classic" \
            -DMOPAC_LINK="${MKLROOT}/lib/libmkl_intel_lp64.a ${MKLROOT}/lib/libmkl_intel_thread.a ${MKLROOT}/lib/libmkl_core.a -liomp5 -lpthread -lm -ldl"

      # an Intel-suggested hack is temporarily circumventing excessively slow calls to xcodebuild hidden in ifort, taken from:
      # https://community.intel.com/t5/Intel-oneAPI-HPC-Toolkit/slow-execution-of-ifort-icpc-on-MacOSX-catalina/m-p/1203190
      - name: Build MOPAC with Make
        run: |
          source /opt/intel/oneapi/setvars.sh
          mkdir xcode_hack
          echo -ne '#!/bin/bash\ncase "$4" in\n    "")\n      echo $INTEL_OSXSDK_VER;;\n     *)\n      echo $INTEL_OSXSDK_PATH;;\nesac\n' > xcode_hack/xcodebuild
          chmod 755 xcode_hack/xcodebuild
          export INTEL_OSXSDK_VER=`xcodebuild -sdk macosx -version | grep SDKVersion`
          export INTEL_OSXSDK_PATH=`xcodebuild -sdk macosx -version Path`
          export PATH=$GITHUB_WORKSPACE/xcode_hack:${PATH}
          cmake --build build -- -j$NUM_CORES

      - name: Test MOPAC with CTest
        run: |
          source /opt/intel/oneapi/setvars.sh
          cd build
          ctest -V -j $NUM_CORES

      - name: Save test results as an artifact (on failure)
        if: ${{ failure() }}
        uses: actions/upload-artifact@v4
        with:
          name: mac-test-output
          path: build/tests

      - name: Local installation test
        run: |
          cd build
          make install

      - name: Package MOPAC with CPack
        run: |
          source /opt/intel/oneapi/setvars.sh
          cd build
          cpack -G IFW
          ls -l

      - name: Local installation test & minimal packaging
        run: |
          cd build
          sudo make install
          sudo cpack -G ZIP

      - name: Save executable as an artifact
        uses: actions/upload-artifact@v4
        with:
          name: mac-dist
          path: build/mopac-*-mac.*

  windows-build:
    # NOTE: windows-latest has been switched to Visual Studio 2022, which is not yet supported by Intel development tools
    runs-on: windows-2019
    timeout-minutes: 30

    steps:
      - name: Check number of cores
        shell: bash
        run: |
          WMIC CPU Get -Format:List
          WMIC CPU Get NumberOfLogicalProcessors | head -2 | tail -1 > num_cores
          echo "NUM_CORES=$(cat num_cores)" >> $GITHUB_ENV

      - uses: actions/checkout@v4

      - uses: actions/setup-python@v5
        with:
          python-version: '3.x'

      # Set up the QT installer framework
      - uses: jmarrec/setup-qtifw@v1
        with:
          qtifw-version: '4.6.x'

      - name: Cache Intel Fortran compiler
        id: cache-intel
        uses: actions/cache@v4
        with:
          path: C:\Program Files (x86)\Intel
          key: cache-${{ env.IFORT_WINDOWS_URL }}-${{ env.MKL_WINDOWS_URL }}

      - name: Download & install Intel Fortran compiler
        if: steps.cache-intel.outputs.cache-hit != 'true'
        shell: cmd
        run: |
          curl ${{ env.IFORT_WINDOWS_URL }} --output ifort_download.exe
          ifort_download -s -x -f ifort_unpack
          ifort_unpack\bootstrapper --silent --eula accept -p=NEED_VS2019_INTEGRATION=0
          curl ${{ env.MKL_WINDOWS_URL }} --output mkl_download.exe
          mkl_download -s -x -f mkl_unpack
          mkl_unpack\bootstrapper --silent --eula accept -p=NEED_VS2019_INTEGRATION=0

      - name: Install dependencies with PyPI
        run: pip3 install numpy

      # The main Intel\oneAPI\setvars.bat script is not setting up the correct version of ifort, so using component-level scripts
      - name: Configure MOPAC with CMake
        shell: cmd
        run: |
          call "C:\Program Files (x86)\Intel\oneAPI\compiler\${{ env.IFORT_WINDOWS_VERSION }}\env\vars.bat"
          call "C:\Program Files (x86)\Intel\oneAPI\mkl\${{ env.MKL_WINDOWS_VERSION }}\env\vars.bat"
          echo %PATH%
          cmake -Bbuild ^
            -GNinja ^
            -DBUILD_BZ=ON ^
            -DCMAKE_Fortran_COMPILER=ifort ^
            -DCMAKE_Fortran_FLAGS="/libs:static" ^
            -DBLA_STATIC=ON ^
            -DBLA_VENDOR=Intel10_64lp

      - name: Build MOPAC with Ninja
        shell: cmd
        run: |
          call "C:\Program Files (x86)\Intel\oneAPI\compiler\${{ env.IFORT_WINDOWS_VERSION }}\env\vars.bat"
          call "C:\Program Files (x86)\Intel\oneAPI\mkl\${{ env.MKL_WINDOWS_VERSION }}\env\vars.bat"
          cmake --build build -- -v

      - name: Test MOPAC with CTest
        shell: cmd
        run: |
          call "C:\Program Files (x86)\Intel\oneAPI\compiler\${{ env.IFORT_WINDOWS_VERSION }}\env\vars.bat"
          call "C:\Program Files (x86)\Intel\oneAPI\mkl\${{ env.MKL_WINDOWS_VERSION }}\env\vars.bat"
          cd build
          ctest -V -j %NUM_CORES%

      - name: Save test results as an artifact (on failure)
        if: ${{ failure() }}
        uses: actions/upload-artifact@v4
        with:
          name: windows-test-output
          path: build/tests

      - name: Local installation test
        shell: cmd
        run: |
          cd build
          cmake --install .

      - name: Package MOPAC with CPack (in development)
        shell: cmd
        run: |
          call "C:\Program Files (x86)\Intel\oneAPI\compiler\${{ env.IFORT_WINDOWS_VERSION }}\env\vars.bat"
          call "C:\Program Files (x86)\Intel\oneAPI\mkl\${{ env.MKL_WINDOWS_VERSION }}\env\vars.bat"
          cd build
          cpack -G IFW
          dir

      - name: Local installation test & minimal packaging
        shell: cmd
        run: |
          call "C:\Program Files (x86)\Intel\oneAPI\compiler\${{ env.IFORT_WINDOWS_VERSION }}\env\vars.bat"
          call "C:\Program Files (x86)\Intel\oneAPI\mkl\${{ env.MKL_WINDOWS_VERSION }}\env\vars.bat"
          cd build
          make install
          cpack -G ZIP

      - name: Save executable as an artifact
        uses: actions/upload-artifact@v4
        with:
          name: windows-dist
          path: build/mopac-*-win.*