build.yml

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