core: mps_dir #766
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| 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 |