cmake: intel llvm openmp #757
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| name: build | |
| on: | |
| push: | |
| branches: [ master ] | |
| tags: | |
| - v* | |
| - p* | |
| pull_request: | |
| branches: [ master ] | |
| workflow_dispatch: | |
| permissions: | |
| contents: write | |
| pages: write | |
| id-token: write | |
| jobs: | |
| test: | |
| name: test ${{ matrix.python }} ${{ matrix.os }} ${{ matrix.parallel }} ${{ matrix.plat }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| os: [ ubuntu-20.04, macos-13, macos-14, windows-2022 ] | |
| python: [ '3.13-dev' ] | |
| plat: [ x86_64 ] | |
| parallel: [ mpi, serial, serial-pytest, any-symm-pytest, main-test ] | |
| exclude: | |
| - os: macos-13 | |
| parallel: mpi | |
| - os: macos-14 | |
| parallel: mpi | |
| - os: windows-2022 | |
| parallel: mpi | |
| include: | |
| - os: ubuntu-20.04 | |
| python: '3.12' | |
| plat: wasm | |
| parallel: serial | |
| fail-fast: false | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python }} | |
| - name: install requirements (linux / macos) | |
| if: (matrix.os == 'macos-13' || matrix.os == 'ubuntu-20.04') && matrix.plat == 'x86_64' | |
| env: | |
| MKLROOT: ~/.local | |
| run: | | |
| python -m pip install pip build twine setuptools --upgrade | |
| python -m pip install mkl==2021.4 mkl-include intel-openmp numpy 'cmake>=3.19' pybind11==2.12.0 | |
| - name: install requirements (linux emscripten) | |
| if: matrix.os == 'ubuntu-20.04' && matrix.plat == 'wasm' | |
| run: | | |
| python -m pip install pip build twine setuptools --upgrade | |
| python -m pip install pyodide-build numpy 'cmake>=3.19' pybind11==2.12.0 | |
| - name: setup emscripten (linux emscripten) | |
| if: matrix.os == 'ubuntu-20.04' && matrix.plat == 'wasm' | |
| run: | | |
| git clone -b main https://github.com/emscripten-core/emsdk.git | |
| cd emsdk | |
| PYODIDE_EMSCRIPTEN_VERSION=$(pyodide config get emscripten_version) | |
| echo $PYODIDE_EMSCRIPTEN_VERSION | |
| ./emsdk install ${PYODIDE_EMSCRIPTEN_VERSION} | |
| ./emsdk activate ${PYODIDE_EMSCRIPTEN_VERSION} | |
| source ./emsdk_env.sh | |
| cd .. | |
| em++ -v | |
| - name: install requirements (linux / macos) | |
| if: matrix.os == 'macos-14' | |
| run: | | |
| python -m pip install pip build twine setuptools --upgrade | |
| python -m pip install numpy 'cmake>=3.19' pybind11==2.12.0 | |
| - name: install requirements (linux / mpi) | |
| if: matrix.parallel == 'mpi' && matrix.os == 'ubuntu-20.04' | |
| run: | | |
| sudo apt-get install libopenmpi-dev | |
| python -m pip install mpi4py | |
| - name: install requirements (windows) | |
| if: matrix.os == 'windows-2022' | |
| run: | | |
| python -m pip install pip build twine setuptools --upgrade | |
| python -m pip install intel-openmp==2024.1.0 numpy 'cmake>=3.19' pybind11==2.12.0 | |
| - name: Download OpenBLAS (linux emscripten) | |
| if: matrix.os == 'ubuntu-20.04' && matrix.plat == 'wasm' | |
| run: | | |
| wget -q https://github.com/pyodide/pyodide/releases/download/0.26.3/xbuildenv-0.26.3.tar.bz2 | |
| tar xjf xbuildenv-0.26.3.tar.bz2 | |
| - name: build gtest (linux emscripten) | |
| if: matrix.os == 'ubuntu-20.04' && matrix.plat == 'wasm' | |
| env: | |
| GTESTROOT: ~/gtest | |
| run: | | |
| source emsdk/emsdk_env.sh | |
| git clone -b release-1.8.0 https://github.com/google/googletest | |
| cd googletest | |
| export GTEST_ROOT=$PWD/googletest/install | |
| CC=emcc CXX=em++ emcmake cmake CMakeLists.txt -DCMAKE_INSTALL_PREFIX=${GTESTROOT} -Dgtest_disable_pthreads=ON | |
| emmake make -j 4 | |
| emmake make install | |
| - name: Download OpenBLAS (windows) | |
| if: matrix.os == 'windows-2022' | |
| env: | |
| BLAS_ROOT: D:\a\openblas | |
| run: | | |
| $file = "https://github.com/OpenMathLib/OpenBLAS/releases/download/v0.3.27/OpenBLAS-0.3.27-x64.zip" | |
| Invoke-WebRequest -Uri $file -OutFile "OpenBLAS-0.3.27-x64.zip" | |
| Expand-Archive -Path "OpenBLAS-0.3.27-x64.zip" -DestinationPath $env:BLAS_ROOT | |
| - name: build gtest (windows) | |
| if: matrix.os == 'windows-2022' && matrix.parallel == 'serial' | |
| env: | |
| GTEST_ROOT: D:\a\gtest | |
| run: | | |
| Get-WmiObject -Class Win32_Processor | |
| git clone -b release-1.8.0 https://github.com/google/googletest.git | |
| cd googletest | |
| cmake -G "Visual Studio 17 2022" -S . -B . -DCMAKE_CXX_FLAGS="-D_SILENCE_TR1_NAMESPACE_DEPRECATION_WARNING" -Dgtest_force_shared_crt=ON | |
| cmake --build . -j 2 --config Release | |
| cmake --install . --prefix $env:GTEST_ROOT | |
| - name: build gtest (linux) | |
| if: matrix.os == 'ubuntu-20.04' && matrix.plat == 'x86_64' | |
| env: | |
| CC: gcc-9 | |
| CXX: g++-9 | |
| run: | | |
| lscpu | |
| sudo apt-get install libgtest-dev | |
| cd /usr/src/gtest | |
| sudo cmake CMakeLists.txt | |
| sudo make | |
| sudo cp lib/*.a /usr/lib | |
| - name: fix mkl for amd cpu | |
| if: matrix.os == 'ubuntu-20.04' && matrix.plat == 'x86_64' | |
| env: | |
| CC: gcc-9 | |
| CXX: g++-9 | |
| run: | | |
| lscpu | |
| export CPUTYPE=$(lscpu | grep 'Vendor ID' | awk '{print $3}') | |
| echo $CPUTYPE | |
| if [ "$CPUTYPE" = "AuthenticAMD" ]; then | |
| echo "int mkl_serv_intel_cpu_true() { return 1; }" > fixcpu.c | |
| $CC -shared -fPIC -o libfixcpu.so fixcpu.c | |
| fi | |
| getconf LONG_BIT | |
| - name: build gtest (macos) | |
| if: matrix.os == 'macos-13' | |
| env: | |
| HOMEBREW_NO_INSTALLED_DEPENDENTS_CHECK: 1 | |
| run: | | |
| git clone -b release-1.8.0 https://github.com/google/googletest | |
| cd googletest | |
| cmake CMakeLists.txt | |
| make | |
| make install | |
| brew update | |
| brew install libomp | |
| cp /usr/local/opt/libomp/include/*.h /usr/local/include/ | |
| - name: build gtest (macos) | |
| if: matrix.os == 'macos-14' | |
| env: | |
| GTESTROOT: ~/gtest | |
| HOMEBREW_NO_INSTALLED_DEPENDENTS_CHECK: 1 | |
| run: | | |
| git clone -b release-1.8.0 https://github.com/google/googletest | |
| cd googletest | |
| cmake CMakeLists.txt -DCMAKE_INSTALL_PREFIX=${GTESTROOT} | |
| make | |
| make install | |
| brew update | |
| brew install libomp | |
| - name: build test (serial-pytest, linux | macos) | |
| if: | | |
| (matrix.parallel == 'serial-pytest' || matrix.parallel == 'main-test') && | |
| (matrix.os == 'ubuntu-20.04' || matrix.os == 'macos-13') && matrix.plat == 'x86_64' | |
| env: | |
| MKLROOT: ~/.local | |
| MACOSX_DEPLOYMENT_TARGET: '11.0' | |
| CC: gcc-9 | |
| CXX: g++-9 | |
| run: | | |
| mkdir build | |
| cd build | |
| cmake --version | |
| cmake .. -DUSE_MKL=ON -DBUILD_LIB=ON -DLARGE_BOND=ON -DUSE_COMPLEX=ON -DUSE_SG=ON | |
| make -j 2 | |
| - name: build test (serial-pytest, macos-arm64) | |
| if: (matrix.parallel == 'serial-pytest' || matrix.parallel == 'main-test') && matrix.os == 'macos-14' | |
| env: | |
| MACOSX_DEPLOYMENT_TARGET: '11.0' | |
| CC: gcc-9 | |
| CXX: g++-9 | |
| run: | | |
| mkdir build | |
| cd build | |
| cmake --version | |
| export OMPROOT=$(brew --prefix libomp) | |
| cmake .. -DUSE_MKL=OFF -DARCH_ARM64=ON -DCMAKE_CXX_FLAGS=-I${OMPROOT}/include -DOMP_LIB=OMP \ | |
| -DBUILD_LIB=ON -DLARGE_BOND=ON -DUSE_COMPLEX=ON -DUSE_SG=ON -DFORCE_LIB_ABS_PATH=OFF \ | |
| -DAPPLE_ACC_SINGLE_PREC=OFF | |
| make -j 2 | |
| - name: build test (serial-pytest, windows) | |
| if: (matrix.parallel == 'serial-pytest' || matrix.parallel == 'main-test') && matrix.os == 'windows-2022' | |
| env: | |
| BLAS_ROOT: D:\a\openblas | |
| run: | | |
| ${env:OMPROOT} = "${env:Python_ROOT_DIR}\Library" | |
| mkdir build | |
| cd build | |
| cmake --version | |
| cmake -G "Visual Studio 17 2022" -S .. -B . -DUSE_MKL=OFF -DBUILD_LIB=ON -DLARGE_BOND=ON -DUSE_COMPLEX=ON -DUSE_SG=ON | |
| cmake --build . -j 2 --config Release -- '/v:d' | |
| - name: build test (any-symm-pytest, linux | macos) | |
| if: matrix.parallel == 'any-symm-pytest' && (matrix.os == 'ubuntu-20.04' || matrix.os == 'macos-13') && matrix.plat == 'x86_64' | |
| env: | |
| MKLROOT: ~/.local | |
| MACOSX_DEPLOYMENT_TARGET: '11.0' | |
| CC: gcc-9 | |
| CXX: g++-9 | |
| run: | | |
| mkdir build | |
| cd build | |
| cmake --version | |
| cmake .. -DUSE_MKL=ON -DBUILD_LIB=ON -DLARGE_BOND=ON -DUSE_COMPLEX=ON -DUSE_SU2SZ=OFF -DUSE_SANY=ON | |
| make -j 2 | |
| - name: build test (any-symm-pytest, macos-arm64) | |
| if: matrix.parallel == 'any-symm-pytest' && matrix.os == 'macos-14' | |
| env: | |
| MACOSX_DEPLOYMENT_TARGET: '11.0' | |
| CC: gcc-9 | |
| CXX: g++-9 | |
| run: | | |
| mkdir build | |
| cd build | |
| cmake --version | |
| export OMPROOT=$(brew --prefix libomp) | |
| cmake .. -DUSE_MKL=OFF -DARCH_ARM64=ON -DCMAKE_CXX_FLAGS=-I${OMPROOT}/include -DBUILD_LIB=ON -DOMP_LIB=OMP \ | |
| -DLARGE_BOND=ON -DUSE_COMPLEX=ON -DUSE_SU2SZ=OFF -DUSE_SANY=ON -DFORCE_LIB_ABS_PATH=OFF \ | |
| -DAPPLE_ACC_SINGLE_PREC=OFF | |
| make -j 2 | |
| - name: build test (any-symm-pytest, windows) | |
| if: matrix.parallel == 'any-symm-pytest' && matrix.os == 'windows-2022' | |
| env: | |
| BLAS_ROOT: D:\a\openblas | |
| run: | | |
| ${env:OMPROOT} = "${env:Python_ROOT_DIR}\Library" | |
| mkdir build | |
| cd build | |
| cmake --version | |
| cmake -G "Visual Studio 17 2022" -S .. -B . -DUSE_MKL=OFF -DBUILD_LIB=ON -DLARGE_BOND=ON -DUSE_COMPLEX=ON -DUSE_SU2SZ=OFF -DUSE_SANY=ON | |
| cmake --build . -j 2 --config Release -- '/v:d' | |
| - name: build test (serial, windows) | |
| if: matrix.parallel == 'serial' && matrix.os == 'windows-2022' | |
| env: | |
| GTEST_ROOT: D:\a\gtest | |
| BLAS_ROOT: D:\a\openblas | |
| run: | | |
| ${env:OMPROOT} = "${env:Python_ROOT_DIR}\Library" | |
| mkdir build_test | |
| cd build_test | |
| cmake -G "Visual Studio 17 2022" -S .. -B . -DUSE_MKL=OFF -DBUILD_TEST=ON -DLARGE_BOND=ON -DUSE_COMPLEX=ON -DUSE_SG=ON | |
| cmake --build . -j 2 --config Release -- '/v:d' | |
| - name: build test (serial, linux emscripten) | |
| if: matrix.parallel == 'serial' && matrix.os == 'ubuntu-20.04' && matrix.plat == 'wasm' | |
| env: | |
| GTESTROOT: ~/gtest | |
| run: | | |
| source emsdk/emsdk_env.sh | |
| export BLAS_ROOT=$PWD/xbuildenv/pyodide-root/packages/.libs | |
| mkdir build_test | |
| cd build_test | |
| cmake --version | |
| CC=emcc CXX=em++ cmake .. -DUSE_MKL=OFF -DARCH_EMSCRIPTEN=ON -DF77UNDERSCORE=ON -DBUILD_TEST=ON \ | |
| -DGTEST_ROOT=${GTESTROOT} -DLARGE_BOND=ON -DUSE_COMPLEX=OFF -DUSE_DMRG=ON \ | |
| -DSIMPLE_TEST=ON -DCMAKE_BUILD_TYPE=Release -DOMP_LIB=NONE | |
| emmake make -j 2 | |
| - name: build test (serial, linux) | |
| if: matrix.parallel == 'serial' && matrix.os == 'ubuntu-20.04' && matrix.plat == 'x86_64' | |
| env: | |
| MKLROOT: ~/.local | |
| CC: gcc-9 | |
| CXX: g++-9 | |
| run: | | |
| mkdir build_test | |
| cd build_test | |
| cmake --version | |
| cmake .. -DUSE_MKL=ON -DBUILD_TEST=ON -DLARGE_BOND=ON -DUSE_COMPLEX=ON -DUSE_SINGLE_PREC=ON -DUSE_SG=ON | |
| make -j 2 | |
| - name: build test (serial, macos) | |
| if: matrix.parallel == 'serial' && matrix.os == 'macos-13' | |
| env: | |
| MKLROOT: ~/.local | |
| MACOSX_DEPLOYMENT_TARGET: '11.0' | |
| run: | | |
| mkdir build_test | |
| cd build_test | |
| cmake --version | |
| cmake .. -DUSE_MKL=ON -DBUILD_TEST=ON -DLARGE_BOND=ON -DUSE_COMPLEX=ON -DUSE_SINGLE_PREC=ON -DUSE_SG=ON | |
| make -j 2 | |
| - name: build test (serial, macos-arm64) | |
| if: matrix.parallel == 'serial' && matrix.os == 'macos-14' | |
| env: | |
| GTESTROOT: ~/gtest | |
| MACOSX_DEPLOYMENT_TARGET: '11.0' | |
| run: | | |
| mkdir build_test | |
| cd build_test | |
| cmake --version | |
| export OMPROOT=$(brew --prefix libomp) | |
| cmake .. -DUSE_MKL=OFF -DARCH_ARM64=ON -DCMAKE_CXX_FLAGS=-I${OMPROOT}/include -DBUILD_TEST=ON -DOMP_LIB=OMP \ | |
| -DLARGE_BOND=ON -DUSE_COMPLEX=ON -DUSE_SINGLE_PREC=OFF -DUSE_SG=ON -DGTEST_ROOT=${GTESTROOT} \ | |
| -DFORCE_LIB_ABS_PATH=OFF -DSIMPLE_TEST=ON | |
| make -j 2 | |
| - name: run test (serial, windows) | |
| if: matrix.parallel == 'serial' && matrix.os == 'windows-2022' | |
| env: | |
| GTEST_ROOT: D:\a\gtest | |
| BLAS_ROOT: D:\a\openblas | |
| run: | | |
| cd build_test/Release | |
| Copy-Item -Path "..\data" -Destination ".\" -Recurse | |
| $env:PATH = "${env:BLAS_ROOT}\bin;" + $env:PATH | |
| $env:PATH = "${env:Python_ROOT_DIR}\Library\bin;" + $env:PATH | |
| $vcpath = Get-ChildItem 'C:\Program Files\Microsoft Visual Studio\2022\Enterprise\VC\Tools\MSVC' | |
| $dumpbin = "$($vcpath[0].FullName)\bin\Hostx64\x64\dumpbin.exe" | |
| & $dumpbin /DEPENDENTS .\block2_tests.exe | |
| .\block2_tests.exe | |
| - name: run test (serial, linux emscripten) | |
| if: matrix.parallel == 'serial' && matrix.os == 'ubuntu-20.04' && matrix.plat == 'wasm' | |
| run: | | |
| source emsdk/emsdk_env.sh | |
| cd build_test | |
| node block2_tests.js | |
| - name: run test (serial, linux) | |
| if: matrix.parallel == 'serial' && matrix.os == 'ubuntu-20.04' && matrix.plat == 'x86_64' | |
| run: | | |
| export CPUTYPE=$(lscpu | grep 'Vendor ID' | awk '{print $3}') | |
| if [ "$CPUTYPE" = "AuthenticAMD" ]; then | |
| export LD_PRELOAD=$PWD/libfixcpu.so | |
| fi | |
| cd build_test | |
| ./block2_tests | |
| - name: run test (serial, macos) | |
| if: matrix.parallel == 'serial' && (matrix.os == 'macos-13' || matrix.os == 'macos-14') | |
| run: | | |
| cd build_test | |
| ./block2_tests | |
| - name: run test (serial-pytest, windows) | |
| if: matrix.parallel == 'serial-pytest' && matrix.os == 'windows-2022' | |
| env: | |
| BLAS_ROOT: D:\a\openblas | |
| run: | | |
| $vcpath = Get-ChildItem 'C:\Program Files\Microsoft Visual Studio\2022\Enterprise\VC\Tools\MSVC' | |
| $dumpbin = "$($vcpath[0].FullName)\bin\Hostx64\x64\dumpbin.exe" | |
| & $dumpbin /DEPENDENTS .\build\Release\block2.cp313-win_amd64.pyd | |
| $xpwd = Get-Location | |
| $env:PYTHONPATH = "${xpwd};${xpwd}\build\Release;" + $env:PYTHONPATH | |
| $env:PATH = "${env:BLAS_ROOT}\bin;" + $env:PATH | |
| $env:PATH = "${env:Python_ROOT_DIR}\Library\bin;" + $env:PATH | |
| $env:PATH = "${env:Python_ROOT_DIR};" + $env:PATH | |
| $env:PATH = "$($vcpath[0].FullName)\bin\Hostx64\x64;" + $env:PATH | |
| python -m pip install pytest | |
| python -m pytest -s pyblock2/unit_test/dmrg.py pyblock2/unit_test/dmrg_mpo.py pyblock2/unit_test/dmrg_npdm.py --fd_data=${xpwd}/data | |
| - name: run test (serial-pytest, linux) | |
| if: matrix.parallel == 'serial-pytest' && matrix.os == 'ubuntu-20.04' | |
| run: | | |
| python -m pip install pytest 'pyscf==2.6.2' 'scipy==1.14.1' | |
| export PYTHONPATH=$(pwd)/build:$(pwd):${PYTHONPATH} | |
| export CPUTYPE=$(lscpu | grep 'Vendor ID' | awk '{print $3}') | |
| if [ "$CPUTYPE" = "AuthenticAMD" ]; then | |
| export LD_PRELOAD=$PWD/libfixcpu.so | |
| fi | |
| echo $LD_PRELOAD | |
| py.test -s pyblock2/unit_test/*.py | |
| - name: run test (serial-pytest, macos) | |
| if: matrix.parallel == 'serial-pytest' && (matrix.os == 'macos-13' || matrix.os == 'macos-14') | |
| run: | | |
| python -m pip install pytest 'pyscf==2.6.2' 'scipy==1.14.1' | |
| export PYTHONPATH=$(pwd)/build:$(pwd):${PYTHONPATH} | |
| py.test -s pyblock2/unit_test/*.py | |
| - name: run test (main-test, windows) | |
| if: matrix.parallel == 'main-test' && matrix.os == 'windows-2022' | |
| env: | |
| BLAS_ROOT: D:\a\openblas | |
| run: | | |
| $vcpath = Get-ChildItem 'C:\Program Files\Microsoft Visual Studio\2022\Enterprise\VC\Tools\MSVC' | |
| $dumpbin = "$($vcpath[0].FullName)\bin\Hostx64\x64\dumpbin.exe" | |
| & $dumpbin /DEPENDENTS .\build\Release\block2.cp313-win_amd64.pyd | |
| $xpwd = Get-Location | |
| $env:PYTHONPATH = "${xpwd};${xpwd}\build\Release;" + $env:PYTHONPATH | |
| $env:PATH = "${env:BLAS_ROOT}\bin;" + $env:PATH | |
| $env:PATH = "${env:Python_ROOT_DIR}\Library\bin;" + $env:PATH | |
| $env:PATH = "${env:Python_ROOT_DIR};" + $env:PATH | |
| $env:PATH = "$($vcpath[0].FullName)\bin\Hostx64\x64;" + $env:PATH | |
| $env:block2main = "${xpwd}\pyblock2\driver\block2main" | |
| python -m pip install 'scipy==1.14.1' | |
| cd pyblock2\main_test | |
| .\run-test.ps1 | |
| - name: run test (main-test, linux) | |
| if: matrix.parallel == 'main-test' && matrix.os == 'ubuntu-20.04' | |
| run: | | |
| python -m pip install pytest 'pyscf==2.6.2' 'scipy==1.14.1' | |
| export PYTHONPATH=$(pwd)/build:$(pwd):${PYTHONPATH} | |
| export PATH=$(pwd)/pyblock2/driver:$PATH | |
| export CPUTYPE=$(lscpu | grep 'Vendor ID' | awk '{print $3}') | |
| if [ "$CPUTYPE" = "AuthenticAMD" ]; then | |
| export LD_PRELOAD=$PWD/libfixcpu.so | |
| fi | |
| echo $LD_PRELOAD | |
| cd pyblock2/main_test | |
| ./run-test.sh | |
| - name: run test (main-test, macos) | |
| if: matrix.parallel == 'main-test' && (matrix.os == 'macos-13' || matrix.os == 'macos-14') | |
| run: | | |
| python -m pip install pytest 'pyscf==2.6.2' 'scipy==1.14.1' | |
| export PYTHONPATH=$(pwd)/build:$(pwd):${PYTHONPATH} | |
| export PATH=$(pwd)/pyblock2/driver:$PATH | |
| cd pyblock2/main_test | |
| ./run-test.sh | |
| - name: run test (any-symm-pytest, windows) | |
| if: matrix.parallel == 'any-symm-pytest' && matrix.os == 'windows-2022' | |
| env: | |
| BLAS_ROOT: D:\a\openblas | |
| run: | | |
| $vcpath = Get-ChildItem 'C:\Program Files\Microsoft Visual Studio\2022\Enterprise\VC\Tools\MSVC' | |
| $dumpbin = "$($vcpath[0].FullName)\bin\Hostx64\x64\dumpbin.exe" | |
| & $dumpbin /DEPENDENTS .\build\Release\block2.cp313-win_amd64.pyd | |
| $xpwd = Get-Location | |
| $env:PYTHONPATH = "${xpwd};${xpwd}\build\Release;" + $env:PYTHONPATH | |
| $env:PATH = "${env:BLAS_ROOT}\bin;" + $env:PATH | |
| $env:PATH = "${env:Python_ROOT_DIR}\Library\bin;" + $env:PATH | |
| $env:PATH = "${env:Python_ROOT_DIR};" + $env:PATH | |
| $env:PATH = "$($vcpath[0].FullName)\bin\Hostx64\x64;" + $env:PATH | |
| python -m pip install pytest | |
| python -m pytest -s pyblock2/unit_test/dmrg.py pyblock2/unit_test/dmrg_mpo.py pyblock2/unit_test/dmrg_npdm.py --symm sany --fd_data=${xpwd}/data | |
| - name: run test (any-symm-pytest, linux) | |
| if: matrix.parallel == 'any-symm-pytest' && matrix.os == 'ubuntu-20.04' | |
| run: | | |
| python -m pip install pytest 'pyscf==2.6.2' 'scipy==1.14.1' | |
| export PYTHONPATH=$(pwd)/build:$(pwd):${PYTHONPATH} | |
| export CPUTYPE=$(lscpu | grep 'Vendor ID' | awk '{print $3}') | |
| if [ "$CPUTYPE" = "AuthenticAMD" ]; then | |
| export LD_PRELOAD=$PWD/libfixcpu.so | |
| fi | |
| echo $LD_PRELOAD | |
| py.test -s pyblock2/unit_test/*.py --symm sany | |
| - name: run test (any-symm-pytest, macos) | |
| if: matrix.parallel == 'any-symm-pytest' && (matrix.os == 'macos-13' || matrix.os == 'macos-14') | |
| run: | | |
| python -m pip install pytest 'pyscf==2.6.2' 'scipy==1.14.1' | |
| export PYTHONPATH=$(pwd)/build:$(pwd):${PYTHONPATH} | |
| py.test -s pyblock2/unit_test/*.py --symm sany | |
| - name: build test (mpi) | |
| if: matrix.parallel == 'mpi' | |
| env: | |
| MKLROOT: ~/.local | |
| run: | | |
| sed -i "s|unit_test/test_|unit_test/mpi/test_|" CMakeLists.txt | |
| mkdir build_test | |
| cd build_test | |
| cmake .. -DUSE_MKL=ON -DBUILD_TEST=ON -DLARGE_BOND=ON -DMPI=ON -DUSE_COMPLEX=ON -DUSE_SINGLE_PREC=ON -DUSE_SG=ON | |
| make -j 1 # memory issue of mpi compiler | |
| - name: run test (mpi) | |
| if: matrix.parallel == 'mpi' | |
| run: | | |
| export CPUTYPE=$(lscpu | grep 'Vendor ID' | awk '{print $3}') | |
| if [ "$CPUTYPE" = "AuthenticAMD" ]; then | |
| export LD_PRELOAD=$PWD/libfixcpu.so | |
| fi | |
| cd build_test | |
| mpirun -n 2 ./block2_tests | |
| build: | |
| name: build ${{ matrix.python }} ${{ matrix.os }} ${{ matrix.plat }} ${{ matrix.parallel }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| os: [ ubuntu-20.04, macos-13, windows-2022, macos-14 ] | |
| python: [ '3.7', '3.8', '3.9', '3.10', '3.11', '3.12', '3.13-dev' ] | |
| manylinux: [ 2014 ] | |
| plat: [ x86_64, arm64 ] | |
| parallel: [ mpi, serial ] | |
| exclude: | |
| - os: macos-13 | |
| parallel: mpi | |
| - os: macos-14 | |
| parallel: mpi | |
| - os: macos-13 | |
| plat: arm64 | |
| - os: macos-14 | |
| plat: x86_64 | |
| - os: macos-14 | |
| python: '3.7' | |
| - os: ubuntu-20.04 | |
| plat: arm64 | |
| - os: windows-2022 | |
| parallel: mpi | |
| - os: windows-2022 | |
| plat: arm64 | |
| fail-fast: false | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python }} | |
| - name: install requirements (linux / macos) | |
| if: matrix.os == 'macos-13' || matrix.os == 'ubuntu-20.04' | |
| env: | |
| MKLROOT: ~/.local | |
| run: | | |
| export PYT=$(which python) | |
| python -m pip install pip build twine setuptools --upgrade | |
| python -m pip install mkl==2021.4 mkl-include intel-openmp numpy 'cmake>=3.19' pybind11==2.12.0 | |
| - name: install requirements (linux / macos) | |
| if: matrix.os == 'macos-14' | |
| env: | |
| MKLROOT: ~/.local | |
| run: | | |
| export PYT=$(which python) | |
| python -m pip install pip build twine setuptools --upgrade | |
| python -m pip install numpy 'cmake>=3.19' pybind11==2.12.0 | |
| - name: install requirements (windows) | |
| if: matrix.os == 'windows-2022' | |
| env: | |
| BLAS_ROOT: D:\a\openblas | |
| run: | | |
| python -m pip install pip build twine setuptools --upgrade | |
| python -m pip install intel-openmp==2024.1.0 numpy 'cmake>=3.19' pybind11==2.12.0 | |
| $file = "https://github.com/OpenMathLib/OpenBLAS/releases/download/v0.3.27/OpenBLAS-0.3.27-x64.zip" | |
| Invoke-WebRequest -Uri $file -OutFile "OpenBLAS-0.3.27-x64.zip" | |
| Expand-Archive -Path "OpenBLAS-0.3.27-x64.zip" -DestinationPath $env:BLAS_ROOT | |
| - name: build wheels (windows) | |
| if: startsWith(github.ref, 'refs/tags/') && matrix.os == 'windows-2022' | |
| env: | |
| TAG_STRING: ${{ github.event.ref }} | |
| BLAS_ROOT: D:\a\openblas | |
| run: | | |
| $tagstr = ${env:TAG_STRING}.Substring(11) | |
| echo $tagstr | |
| sed -i "s/version=.*/version=`"${tagstr}`",/" setup.py | |
| sed -i "/mkl/d" setup.py | |
| sed -i "/scipy/d" setup.py | |
| sed -i "/DUSE_SINGLE_PREC/d" setup.py | |
| sed -i "/DUSE_MKL/c \ '-DUSE_MKL=OFF'," setup.py | |
| sed -i "/DBUILD_EXE/c \ '-DBUILD_EXE=OFF'," setup.py | |
| sed -i "/ `"block2`"/d" setup.py | |
| ${env:OMPROOT} = "${env:Python_ROOT_DIR}\Library" | |
| cmake --version | |
| python -m pip install wheel delvewheel==1.7.1 | |
| python -m pip wheel . -w ./dist --no-deps | |
| $env:PATH = "${env:BLAS_ROOT}\bin;" + $env:PATH | |
| $env:PATH = "${env:Python_ROOT_DIR}\Library\bin;" + $env:PATH | |
| $env:PATH = "${env:Python_ROOT_DIR};" + $env:PATH | |
| $vcpath = Get-ChildItem 'C:\Program Files\Microsoft Visual Studio\2022\Enterprise\VC\Tools\MSVC' | |
| $env:PATH = "$($vcpath[0].FullName)\bin\Hostx64\x64;" + $env:PATH | |
| $rr = Get-ChildItem -Path dist/*.whl | |
| Write-Output "$($rr[0].FullName)" | |
| delvewheel repair "$($rr[0].FullName)" -v -w dist | |
| - name: build wheels (macos-x86_64) | |
| if: startsWith(github.ref, 'refs/tags/') && matrix.os == 'macos-13' && matrix.plat == 'x86_64' | |
| env: | |
| TAG_STRING: ${{ github.event.ref }} | |
| MACOSX_DEPLOYMENT_TARGET: '11.0' | |
| HOMEBREW_NO_INSTALLED_DEPENDENTS_CHECK: 1 | |
| run: | | |
| brew update | |
| brew install libomp | |
| cp /usr/local/opt/libomp/include/*.h /usr/local/include/ | |
| brew install gnu-sed | |
| export PATH=/usr/local/opt/gnu-sed/bin:$PATH | |
| echo ${TAG_STRING:11} | |
| gsed -i "s/version=.*/version='${TAG_STRING:11}',/" setup.py | |
| # if use mkl, will need iomp5 | |
| gsed -i "/DUSE_MKL/a \ '-DOMP_LIB=OMP'," setup.py | |
| gsed -i "/mkl/d" setup.py | |
| gsed -i "/intel-openmp/d" setup.py | |
| gsed -i "/DUSE_MKL/c \ '-DUSE_MKL=OFF'," setup.py | |
| gsed -i "/DUSE_MKL/a \ '-DFORCE_LIB_ABS_PATH=OFF'," setup.py | |
| export OMPROOT=$(brew --prefix libomp) | |
| echo ${OMPROOT} | |
| cmake --version | |
| python -m pip install wheel delocate==0.10.7 | |
| python -m pip wheel . -w ./dist --no-deps | |
| export DYLD_LIBRARY_PATH=$(python -c "import site;print(':'.join(x+'/../..' for x in site.getsitepackages()))") | |
| # prevent delocating libomp | |
| export DELO_PY=$(cat $(which delocate-wheel) | head -1 | awk -F'!' '{print $2}') | |
| export DELO_DE=$(${DELO_PY} -c "from delocate import delocating;print(delocating.__file__)") | |
| gsed -i '/r_ed_base = base/a \ if "libomp" in required: needs_delocating.add(required); continue' ${DELO_DE} | |
| gsed -i '/new_install_name =/a \ if "libomp" in required: new_install_name = "/usr/local/opt/libomp/lib/libomp.dylib"' ${DELO_DE} | |
| delocate-wheel -k dist/*.whl | |
| - name: build wheels (macos-arm64) | |
| if: startsWith(github.ref, 'refs/tags/') && matrix.os == 'macos-14' && matrix.plat == 'arm64' | |
| env: | |
| TAG_STRING: ${{ github.event.ref }} | |
| MACOSX_DEPLOYMENT_TARGET: '11.0' | |
| HOMEBREW_NO_INSTALLED_DEPENDENTS_CHECK: 1 | |
| run: | | |
| brew update | |
| brew install libomp | |
| brew install gnu-sed | |
| export PATH=/opt/homebrew/opt/gnu-sed/libexec/gnubin:$PATH | |
| echo ${TAG_STRING:11} | |
| export OMPROOT=$(brew --prefix libomp) | |
| echo ${OMPROOT} | |
| gsed -i "s/version=.*/version='${TAG_STRING:11}',/" setup.py | |
| gsed -i "/DUSE_MKL/a \ '-DOMP_LIB=OMP'," setup.py | |
| gsed -i "/DUSE_MKL/a \ '-DARCH_ARM64=ON'," setup.py | |
| gsed -i "/DUSE_MKL/a \ '-DFORCE_LIB_ABS_PATH=OFF'," setup.py | |
| gsed -i "/DUSE_MKL/a \ '-DCMAKE_CXX_FLAGS=-I${OMPROOT}/include'," setup.py | |
| gsed -i "/mkl/d" setup.py | |
| gsed -i "/intel-openmp/d" setup.py | |
| gsed -i "/DUSE_MKL/c \ '-DUSE_MKL=OFF'," setup.py | |
| cmake --version | |
| python -m pip install wheel delocate==0.10.7 | |
| export _PYTHON_HOST_PLATFORM="macosx-14.0-arm64" | |
| export SDKROOT=/Applications/Xcode_14.3.1.app/Contents/Developer/Platforms/MacOSX.platform/Developer/SDKs/MacOSX.sdk | |
| export PLAT="arm64" | |
| python -m pip wheel . -w ./dist --no-deps | |
| delocate-wheel --require-archs=arm64 -k dist/*.whl | |
| - name: prepare build wheels (manylinux) | |
| if: startsWith(github.ref, 'refs/tags/') && matrix.os == 'ubuntu-20.04' | |
| env: | |
| TAG_STRING: ${{ github.event.ref }} | |
| run: | | |
| echo ${TAG_STRING:11} | |
| sed -i "s/version=.*/version='${TAG_STRING:11}',/" setup.py | |
| cp ./.github/actions/build-wheel/Dockerfile.manylinux${{ matrix.manylinux }} ./.github/actions/build-wheel/Dockerfile | |
| - name: build wheels (manylinux) | |
| if: startsWith(github.ref, 'refs/tags/') && matrix.os == 'ubuntu-20.04' | |
| uses: ./.github/actions/build-wheel | |
| with: | |
| python-version: ${{ matrix.python }} | |
| parallel: ${{ matrix.parallel }} | |
| - name: release | |
| if: startsWith(github.ref, 'refs/tags/') | |
| uses: softprops/action-gh-release@v2 | |
| with: | |
| files: dist/* | |
| - name: upload artifacts | |
| if: startsWith(github.ref, 'refs/tags/') | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: dist-${{ matrix.parallel }}-${{ matrix.python }}-${{ matrix.os }}-${{ matrix.plat }} | |
| path: dist | |
| retention-days: 2 | |
| pypi: | |
| name: pypi | |
| needs: [build, test] | |
| runs-on: ubuntu-20.04 | |
| if: startsWith(github.ref, 'refs/tags/') | |
| environment: | |
| name: github-pages | |
| url: ${{ steps.deployment.outputs.page_url }} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: actions/setup-python@v5 | |
| with: | |
| python-version: '3.13-dev' | |
| - name: build source dist (serial) | |
| env: | |
| TAG_STRING: ${{ github.event.ref }} | |
| run: | | |
| echo ${TAG_STRING:11} | |
| sed -i "s/version=.*/version='${TAG_STRING:11}',/" setup.py | |
| python -m pip install pip build twine setuptools --upgrade | |
| python -m build --sdist | |
| - name: release (serial) | |
| if: startsWith(github.ref, 'refs/tags/') | |
| uses: softprops/action-gh-release@v2 | |
| with: | |
| files: dist/* | |
| - name: build source dist (mpi) | |
| env: | |
| TAG_STRING: ${{ github.event.ref }} | |
| run: | | |
| rm -r dist | |
| echo ${TAG_STRING:11} | |
| sed -i "/DUSE_MKL/a \ '-DMPI=ON'," setup.py | |
| sed -i "s/name=\"block2\"/name=\"block2-mpi\"/g" setup.py | |
| sed -i "s/version=.*/version='${TAG_STRING:11}',/" setup.py | |
| python -m build --sdist | |
| stat dist/block2_mpi-${TAG_STRING:11}.tar.gz | |
| - name: release (mpi) | |
| if: startsWith(github.ref, 'refs/tags/') | |
| uses: softprops/action-gh-release@v2 | |
| with: | |
| files: dist/* | |
| - name: build index | |
| env: | |
| REPO: ${{ github.repository }} | |
| run: | | |
| python .github/workflows/build_pypi.py ${REPO} ./idx-dist/pypi | |
| - name: setup pages | |
| uses: actions/configure-pages@v5 | |
| - name: upload artifacts | |
| uses: actions/upload-pages-artifact@v3 | |
| with: | |
| path: './idx-dist' | |
| - name: deploy to gitHub pages | |
| id: deployment | |
| uses: actions/deploy-pages@v4 | |
| publish: | |
| name: publish | |
| needs: [build, test] | |
| runs-on: ubuntu-20.04 | |
| if: startsWith(github.ref, 'refs/tags/v') | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: actions/setup-python@v5 | |
| with: | |
| python-version: '3.13-dev' | |
| - name: build source dist (serial) | |
| env: | |
| TAG_STRING: ${{ github.event.ref }} | |
| run: | | |
| echo ${TAG_STRING:11} | |
| sed -i "s/version=.*/version='${TAG_STRING:11}',/" setup.py | |
| python -m pip install pip build twine setuptools --upgrade | |
| python -m build --sdist | |
| - name: download wheels (serial) | |
| uses: actions/download-artifact@v4 | |
| with: | |
| pattern: dist-serial-* | |
| path: dist | |
| merge-multiple: true | |
| - name: publish to pypi (serial) | |
| uses: pypa/gh-action-pypi-publish@release/v1 | |
| - name: build source dist (mpi) | |
| env: | |
| TAG_STRING: ${{ github.event.ref }} | |
| run: | | |
| rm -r dist | |
| echo ${TAG_STRING:11} | |
| sed -i "/DUSE_MKL/a \ '-DMPI=ON'," setup.py | |
| sed -i "s/name=\"block2\"/name=\"block2-mpi\"/g" setup.py | |
| sed -i "s/version=.*/version='${TAG_STRING:11}',/" setup.py | |
| python -m build --sdist | |
| - name: download wheels (mpi) | |
| uses: actions/download-artifact@v4 | |
| with: | |
| pattern: dist-mpi-* | |
| path: dist | |
| merge-multiple: true | |
| - name: publish to pypi (mpi) | |
| uses: pypa/gh-action-pypi-publish@release/v1 |