sany: spin-dependent sgf #644
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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.plat }} ${{ matrix.parallel }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| os: [ ubuntu-20.04, macos-12 ] | |
| python: [ 3.12 ] | |
| plat: [ x86_64 ] | |
| parallel: [ mpi, serial, serial-pytest, any-symm-pytest ] | |
| exclude: | |
| - os: macos-12 | |
| parallel: mpi | |
| fail-fast: false | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python }} | |
| - name: install requirements | |
| env: | |
| MKLROOT: ~/.local | |
| run: | | |
| export PYT=$(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 / mpi) | |
| if: matrix.parallel == 'mpi' && matrix.os == 'ubuntu-20.04' | |
| run: | | |
| sudo apt-get install libopenmpi-dev | |
| python -m pip install mpi4py | |
| - name: build gtest (linux) | |
| if: matrix.os == 'ubuntu-20.04' | |
| 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' | |
| 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-12' | |
| 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 test (serial-pytest) | |
| if: matrix.parallel == 'serial-pytest' | |
| env: | |
| MKLROOT: ~/.local | |
| MACOSX_DEPLOYMENT_TARGET: '10.9' | |
| 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 (any-symm-pytest) | |
| if: matrix.parallel == 'any-symm-pytest' | |
| env: | |
| MKLROOT: ~/.local | |
| MACOSX_DEPLOYMENT_TARGET: '10.9' | |
| 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 (serial, linux) | |
| if: matrix.parallel == 'serial' && matrix.os == 'ubuntu-20.04' | |
| 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-12' | |
| env: | |
| MKLROOT: ~/.local | |
| MACOSX_DEPLOYMENT_TARGET: '10.9' | |
| 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: run test (serial, linux) | |
| if: matrix.parallel == 'serial' && matrix.os == 'ubuntu-20.04' | |
| run: | | |
| export CPUTYPE=$(lscpu | grep 'Vendor ID' | awk '{print $3}') | |
| if [ "$CPUTYPE" = "AuthenticAMD" ]; then | |
| export LD_PRELOAD=$PWD/libfixcpu.so | |
| fi | |
| cd build_test | |
| ./block2_tests | |
| - name: run test (serial, macos) | |
| if: matrix.parallel == 'serial' && matrix.os == 'macos-12' | |
| run: | | |
| cd build_test | |
| ./block2_tests | |
| - name: run test (serial-pytest, linux) | |
| if: matrix.parallel == 'serial-pytest' && matrix.os == 'ubuntu-20.04' | |
| run: | | |
| python -m pip install pytest 'pyscf==2.5.0' 'scipy==1.12.0' | |
| export PYTHONPATH=$(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 $LD_PRELOAD | |
| py.test -s pyblock2/unit_test/*.py | |
| - name: run test (serial-pytest, macos) | |
| if: matrix.parallel == 'serial-pytest' && matrix.os == 'macos-12' | |
| run: | | |
| python -m pip install pytest 'pyscf==2.5.0' 'scipy==1.12.0' | |
| export PYTHONPATH=$(pwd)/build:$(pwd):${PYTHONPATH} | |
| py.test -s pyblock2/unit_test/*.py | |
| - 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==2.5.0' 'scipy==1.12.0' | |
| 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 $LD_PRELOAD | |
| py.test -s pyblock2/unit_test/*.py --symm sany | |
| - name: run test (any-symm-pytest, macos) | |
| if: matrix.parallel == 'any-symm-pytest' && matrix.os == 'macos-12' | |
| run: | | |
| python -m pip install pytest 'pyscf==2.5.0' 'scipy==1.12.0' | |
| export PYTHONPATH=$(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-12 ] | |
| python: [ '3.7', '3.8', '3.9', '3.10', '3.11', '3.12' ] | |
| manylinux: [ 2014 ] | |
| plat: [ x86_64, arm64 ] | |
| parallel: [ mpi, serial ] | |
| exclude: | |
| - os: macos-12 | |
| parallel: mpi | |
| - os: ubuntu-20.04 | |
| plat: arm64 | |
| fail-fast: false | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python }} | |
| - name: install requirements | |
| env: | |
| MKLROOT: ~/.local | |
| run: | | |
| export PYT=$(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: build wheels (macos-x86_64) | |
| if: startsWith(github.ref, 'refs/tags/') && matrix.os == 'macos-12' && matrix.plat == 'x86_64' | |
| env: | |
| TAG_STRING: ${{ github.event.ref }} | |
| MACOSX_DEPLOYMENT_TARGET: '10.9' | |
| HOMEBREW_NO_INSTALLED_DEPENDENTS_CHECK: 1 | |
| run: | | |
| brew update | |
| brew install libomp | |
| cp /usr/local/opt/libomp/include/*.h /usr/local/include/ | |
| brew install gnu-sed | |
| export PATH=/usr/local/opt/gnu-sed/bin:$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-12' && matrix.plat == 'arm64' | |
| env: | |
| TAG_STRING: ${{ github.event.ref }} | |
| MACOSX_DEPLOYMENT_TARGET: '11.0' | |
| HOMEBREW_NO_INSTALLED_DEPENDENTS_CHECK: 1 | |
| run: | | |
| brew update | |
| brew install libomp | |
| cp /usr/local/opt/libomp/include/*.h /usr/local/include/ | |
| brew install gnu-sed | |
| export PATH=/usr/local/opt/gnu-sed/bin:$PATH | |
| echo ${TAG_STRING:11} | |
| gsed -i "s/version=.*/version='${TAG_STRING:11}',/" setup.py | |
| 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 "/mkl/d" setup.py | |
| gsed -i "/intel-openmp/d" setup.py | |
| gsed -i "/DUSE_MKL/c \ '-DUSE_MKL=OFF'," setup.py | |
| git clone https://github.com/Homebrew/brew arm-brew | |
| cd arm-brew && git checkout 3.6.16 && cd .. | |
| ./arm-brew/bin/brew update | |
| OMPGZ=$(./arm-brew/bin/brew fetch --force --bottle-tag=arm64_monterey libomp | grep "Downloaded to" | awk '{print $3}') | |
| ./arm-brew/bin/brew install ${OMPGZ} | |
| export OMPROOT=$(./arm-brew/bin/brew --prefix libomp) | |
| echo ${OMPROOT} | |
| cmake --version | |
| python -m pip install wheel delocate==0.10.7 | |
| export _PYTHON_HOST_PLATFORM="macosx-12.0-arm64" | |
| export SDKROOT=/Applications/Xcode_13.2.1.app/Contents/Developer/Platforms/MacOSX.platform/Developer/SDKs/MacOSX12.1.sdk | |
| export CROSS_COMPILE=1 | |
| 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: 3.12 | |
| - 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: 3.12 | |
| - 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 |