Merge pull request #199 from openmopac/xyz-bug-fix #387
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| 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)" >> $GITHUB_ENV | |
| - uses: actions/checkout@v3 | |
| - uses: actions/setup-python@v4 | |
| with: | |
| python-version: '3.x' | |
| - name: Install dependencies with PyPI | |
| run: pip install numpy | |
| - name: Configure MOPAC with CMake | |
| run: | | |
| cmake -B build \ | |
| -DTHREADS_KEYWORD=OFF \ | |
| -DSTATIC_BUILD=ON | |
| - name: Build MOPAC with Make | |
| run: | | |
| cmake --build build -- -j$NUM_CORES | |
| - 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@v2 | |
| with: | |
| name: coverage-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)" >> $GITHUB_ENV | |
| - uses: actions/checkout@v3 | |
| - uses: actions/setup-python@v4 | |
| with: | |
| python-version: '3.x' | |
| - name: Install lcov with Ubuntu package manager | |
| run: sudo apt-get install lcov | |
| - name: Install dependencies with PyPI | |
| run: pip install numpy | |
| - name: Configure MOPAC with CMake | |
| run: | | |
| cmake -B build \ | |
| -DTHREADS_KEYWORD=OFF \ | |
| -DENABLE_COVERAGE=ON | |
| - name: Build MOPAC with Make | |
| run: | | |
| cmake --build build -- -j$NUM_CORES | |
| - 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@v2 | |
| with: | |
| name: coverage-test-output | |
| path: build/tests | |
| - name: Upload coverage to Codecov | |
| uses: codecov/codecov-action@v2 | |
| with: | |
| directory: build | |
| files: coverage.info | |
| 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)" >> $GITHUB_ENV | |
| - uses: actions/checkout@v3 | |
| - uses: actions/setup-python@v4 | |
| with: | |
| python-version: '3.x' | |
| # Set up the QT installer framework | |
| - uses: jmarrec/setup-qtifw@v1 | |
| with: | |
| qtifw-version: '4.6.x' | |
| - name: Cache Intel dependencies | |
| id: cache-intel | |
| uses: actions/cache@v3 | |
| with: | |
| path: /opt/intel | |
| key: cache-${{ 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@v3 | |
| 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@v2 | |
| 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@v2 | |
| with: | |
| name: linux-dist | |
| path: build/mopac-*-linux.* | |
| mac-build: | |
| runs-on: macos-latest | |
| 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@v3 | |
| - uses: actions/setup-python@v4 | |
| 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 $USER /opt/intel | |
| - name: Cache Intel Fortran compiler | |
| id: cache-intel | |
| uses: actions/cache@v3 | |
| with: | |
| path: /opt/intel | |
| key: cache-${{ env.IFORT_MAC_URL }}-${{ env.MKL_MAC_URL }} | |
| - 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 $IFORT_MAC_URL --output ifort_download.dmg | |
| hdiutil attach ifort_download.dmg | |
| sudo /Volumes/m_fortran-compiler*/bootstrapper.app/Contents/MacOS/install.sh --silent --eula accept | |
| - name: Install dependencies with PyPI | |
| run: pip3 install numpy | |
| # AUTO_BLAS=OFF because find_package(BLAS) has a bug with static BLAS libraries on Mac | |
| - name: Configure MOPAC with CMake | |
| run: | | |
| source /opt/intel/oneapi/setvars.sh | |
| cmake -B build \ | |
| -DCMAKE_OSX_DEPLOYMENT_TARGET=10.8 \ | |
| -DCMAKE_Fortran_COMPILER=ifort \ | |
| -DCMAKE_Fortran_FLAGS="-static-intel" \ | |
| -DCMAKE_C_COMPILER=gcc \ | |
| -DAUTO_BLAS=OFF \ | |
| -DMOPAC_LINK="${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: ${{ failure() }} | |
| uses: actions/upload-artifact@v2 | |
| with: | |
| name: mac-test-output | |
| path: build/tests | |
| - name: Local installation test | |
| run: | | |
| cd build | |
| make install | |
| - name: Package MOPAC with CPack | |
| run: | | |
| source /opt/intel/oneapi/setvars.sh | |
| cd build | |
| cpack -G IFW | |
| ls -l | |
| - name: Local installation test & minimal packaging | |
| run: | | |
| cd build | |
| sudo make install | |
| sudo cpack -G ZIP | |
| - name: Save executable as an artifact | |
| uses: actions/upload-artifact@v2 | |
| with: | |
| name: mac-dist | |
| path: build/mopac-*-mac.* | |
| windows-build: | |
| # NOTE: windows-latest has been switched to Visual Studio 2022, which is not yet supported by Intel development tools | |
| runs-on: windows-2019 | |
| timeout-minutes: 30 | |
| steps: | |
| - name: Check number of cores | |
| shell: bash | |
| run: | | |
| WMIC CPU Get -Format:List | |
| WMIC CPU Get NumberOfLogicalProcessors | head -2 | tail -1 > num_cores | |
| echo "NUM_CORES=$(cat num_cores)" >> $GITHUB_ENV | |
| - uses: actions/checkout@v3 | |
| - uses: actions/setup-python@v4 | |
| with: | |
| python-version: '3.x' | |
| # Set up the QT installer framework | |
| - uses: jmarrec/setup-qtifw@v1 | |
| with: | |
| qtifw-version: '4.6.x' | |
| - name: Cache Intel Fortran compiler | |
| id: cache-intel | |
| uses: actions/cache@v3 | |
| with: | |
| path: C:\Program Files (x86)\Intel | |
| key: cache-${{ 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@v2 | |
| 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@v2 | |
| with: | |
| name: windows-dist | |
| path: build/mopac-*-win.* |