add support for macos arm64

.github/actions/build-wheel/entrypoint.sh

@@ -23,7 +23,7 @@ PY_EXE=/opt/python/"${PY_VER}"/bin/python3
 sed -i "/DPYTHON_EXECUTABLE/a \                '-DPYTHON_EXECUTABLE=${PY_EXE}'," setup.py
 
 /opt/python/"${PY_VER}"/bin/pip install --upgrade --no-cache-dir pip
-/opt/python/"${PY_VER}"/bin/pip install --no-cache-dir mkl==2019 mkl-include intel-openmp numpy cmake==3.17 pybind11
+/opt/python/"${PY_VER}"/bin/pip install --no-cache-dir mkl==2019 mkl-include intel-openmp numpy 'cmake>=3.19' pybind11
 
 if [ "${PARALLEL}" = "mpi" ]; then
     yum install -y wget openssh-clients openssh-server
@@ -37,7 +37,7 @@ if [ "${PARALLEL}" = "mpi" ]; then
     export LD_LIBRARY_PATH=/usr/local/lib:$LD_LIBRARY_PATH
     /opt/python/"${PY_VER}"/bin/pip install --no-cache-dir mpi4py
     sed -i "/DUSE_MKL/a \                '-DMPI=ON'," setup.py
-    sed -i "s/name='block2'/name='block2-mpi'/g" setup.py
+    sed -i "s/name=\"block2\"/name=\"block2-mpi\"/g" setup.py
     sed -i '/for soname, src_path/a \                if any(x in soname for x in ["libmpi", "libopen-pal", "libopen-rte"]): continue' \
         $($(cat $(which auditwheel) | head -1 | awk -F'!' '{print $2}') -c "from auditwheel import repair;print(repair.__file__)")
     sed -i '/for soname, src_path/a \                if "libmpi.so" in soname: patcher.replace_needed(fn, soname, "libmpi.so")' \
@@ -52,6 +52,7 @@ ${PY_EXE} -c 'import site; x = site.getsitepackages(); x += [xx.replace("site-pa
 sed -i '/rpath_set\[rpath\]/a \    import site\n    for x in set(["../lib" + p.split("lib")[-1] for p in open("/tmp/ptmp").read().strip().split("*")]): rpath_set[rpath.replace("../..", x)] = ""' \
     $($(cat $(which auditwheel) | head -1 | awk -F'!' '{print $2}') -c "from auditwheel import repair;print(repair.__file__)")
 
+cmake --version
 /opt/python/"${PY_VER}"/bin/pip wheel . -w ./dist --no-deps
 
 find . -type f -iname "*-linux*.whl" -exec sh -c "auditwheel repair '{}' -w \$(dirname '{}') --plat '${PLAT}'" \;

.github/workflows/build.yml

@@ -40,7 +40,7 @@ jobs:
         run: |
           export PYT=$(which python)
           python -m pip install pip build twine --upgrade
-          python -m pip install mkl==2019 mkl-include intel-openmp numpy cmake==3.17 pybind11
+          python -m pip install mkl==2019 mkl-include intel-openmp numpy 'cmake>=3.19' pybind11
 
       - name: install requirements (linux / mpi)
         if: matrix.parallel == 'mpi' && matrix.os == 'ubuntu-latest'
@@ -75,6 +75,7 @@ jobs:
         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
 
@@ -85,16 +86,19 @@ jobs:
         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-latest'
         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
 
@@ -135,13 +139,17 @@ jobs:
     strategy:
       matrix:
         os: [ ubuntu-latest, macos-latest ]
-        python: [ 3.6, 3.7, 3.8, 3.9 ]
+        python: [ '3.6', '3.7', '3.8', '3.9' ]
         manylinux: [ 2010 ]
-        plat: [ x86_64 ]
+        plat: [ x86_64, arm64 ]
         parallel: [ mpi, serial ]
         exclude:
           - os: macos-latest
             parallel: mpi
+          - os: macos-latest
+            python: '3.6'
+          - os: ubuntu-latest
+            plat: arm64
       fail-fast: false
 
     steps:
@@ -156,20 +164,59 @@ jobs:
         run: |
           export PYT=$(which python)
           python -m pip install pip build twine --upgrade
-          python -m pip install mkl==2019 mkl-include intel-openmp numpy cmake==3.17 pybind11
+          python -m pip install mkl==2019 mkl-include intel-openmp numpy 'cmake>=3.19' pybind11
 
-      - name: build wheels (macos)
-        if: startsWith(github.ref, 'refs/tags/') && matrix.os == 'macos-latest'
+      - name: build wheels (macos-x86_64)
+        if: startsWith(github.ref, 'refs/tags/') && matrix.os == 'macos-latest' && matrix.plat == 'x86_64'
         env:
           TAG_STRING: ${{ github.event.ref }}
+          MACOSX_DEPLOYMENT_TARGET: '10.9'
         run: |
           brew update
           brew install libomp
+          brew install gnu-sed
+          export PATH=/usr/local/opt/gnu-sed/bin:$PATH
           echo ${TAG_STRING:11}
-          sed -i "" "s/version=.*/version='${TAG_STRING:11}',/" setup.py
+          gsed -i "s/version=.*/version='${TAG_STRING:11}',/" setup.py
+          # gsed -i "/DUSE_MKL/a \                '-DOMP_LIB=OMP'," setup.py
+          # gsed -i "/intel-openmp/d" setup.py
+          # export OMPROOT=$(brew --prefix libomp)
+          # echo ${OMPROOT}
+          cmake --version
           python -m pip install wheel
           python -m pip wheel . -w ./dist --no-deps
 
+      - name: build wheels (macos-arm64)
+        if: startsWith(github.ref, 'refs/tags/') && matrix.os == 'macos-latest' && matrix.plat == 'arm64'
+        env:
+          TAG_STRING: ${{ github.event.ref }}
+          MACOSX_DEPLOYMENT_TARGET: '10.9'
+        run: |
+          brew update
+          brew install libomp
+          brew install gnu-sed
+          export PATH=/usr/local/opt/gnu-sed/bin:$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 "/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 3.5.10 && cd ..
+          OMPGZ=$(./arm-brew/bin/brew fetch --force --bottle-tag=arm64_big_sur 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
+          export _PYTHON_HOST_PLATFORM="macosx-10.15-arm64"
+          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-latest'
         env:

CMakeLists.txt

@@ -13,6 +13,12 @@ OPTION(USE_KSYMM "KSymmetry" OFF)
 OPTION(USE_COMPLEX "ComplexNumber" OFF)
 OPTION(USE_SG "SpinGeneral" OFF)
 OPTION(USE_SINGLE_PREC "SinglePrecision" OFF)
+OPTION(ARCH_ARM64 "macOS arch arm64" OFF)
+
+IF (NOT ${USE_DMRG})
+    SET(USE_BIG_SITE OFF)
+    SET(USE_SP_DMRG OFF)
+ENDIF()
 
 # Project Name (must be python module name)
 
@@ -351,13 +357,21 @@ ELSEIF (CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
     SET(MKL_OMP_LIB_NAME mkl_intel_thread)
     SET(MKL_OMP_VALUE 2)
 ELSEIF (CMAKE_CXX_COMPILER_ID STREQUAL "AppleClang")
-    FIND_LIBRARY(OMP_LIB_NAME NAMES iomp5 PATHS /usr/local/lib /usr/lib64 ${PYTHON_LIB_PATH})
+    IF("${OMP_LIB}" STREQUAL "OMP")
+        SET(OMP_LIB_FIND_NAME omp)
+    ELSE()
+        SET(OMP_LIB_FIND_NAME iomp5)
+    ENDIF()
+    FIND_LIBRARY(OMP_LIB_NAME NAMES ${OMP_LIB_FIND_NAME} PATHS $ENV{OMPROOT} $ENV{OMPROOT}/lib NO_DEFAULT_PATH)
+    IF (NOT OMP_LIB_NAME)
+        FIND_LIBRARY(OMP_LIB_NAME NAMES ${OMP_LIB_FIND_NAME} PATHS /usr/local/lib /usr/lib64 ${PYTHON_LIB_PATH})
+    ENDIF()
     IF (NOT OMP_LIB_NAME)
         EXECUTE_PROCESS(
             COMMAND ${CMAKE_CXX_COMPILER} -print-search-dirs
             COMMAND grep "^lib" COMMAND awk -F "=" "{print $2}" COMMAND tr ":" ";"
             OUTPUT_VARIABLE OMP_LIB_HINT OUTPUT_STRIP_TRAILING_WHITESPACE)
-        FIND_LIBRARY(OMP_LIB_NAME NAMES iomp5 PATHS ${OMP_LIB_HINT})
+        FIND_LIBRARY(OMP_LIB_NAME NAMES ${OMP_LIB_FIND_NAME} PATHS ${OMP_LIB_HINT})
     ENDIF()
     SET(MKL_OMP_LIB_NAME mkl_intel_thread)
     SET(MKL_OMP_VALUE 2)
@@ -388,6 +402,14 @@ IF ((NOT APPLE) AND (NOT WIN32) AND (NOT (CMAKE_CXX_COMPILER_ID STREQUAL "Intel"
     SET(OPT_FLAG ${OPT_FLAG} -Wno-psabi)
 ENDIF()
 
+IF (${ARCH_ARM64})
+    SET(ARCH_FLAG -arch arm64)
+    SET(ARCH_LINK_FLAGS "-arch arm64")
+ELSE()
+    SET(ARCH_FLAG "")
+    SET(ARCH_LINK_FLAGS "")
+ENDIF()
+
 IF (${USE_MKL})
     SET(USE_MKL_ANY ON)
 ELSEIF(${USE_MKL64})
@@ -442,6 +464,9 @@ IF (${USE_MKL_ANY})
     MESSAGE(STATUS "MKL_INCLUDE_DIR = ${MKL_INCLUDE_DIR}")
     MESSAGE(STATUS "MKL_LIBS = ${MKL_LIBS}")
 ELSE()
+    IF (CMAKE_CXX_COMPILER_ID STREQUAL "AppleClang")
+        SET(BLA_VENDOR Apple)
+    ENDIF()
     # Check LAPACK and BLAS
     FIND_PACKAGE(BLAS REQUIRED)
     FIND_PACKAGE(LAPACK REQUIRED)
@@ -512,11 +537,12 @@ ENDIF()
 
 TARGET_LINK_LIBRARIES(${PROJECT_NAME} PUBLIC ${OMP_LIB_NAME} ${PTHREAD})
 TARGET_LINK_LIBRARIES(${PROJECT_NAME} PUBLIC ${PTHREAD} ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES} ${MKL_LIBS} ${MPI_LIBS} ${TBB_LIBS})
-SET_TARGET_PROPERTIES(${PROJECT_NAME} PROPERTIES LINK_FLAGS "${MPI_LINK_FLAGS}")
+SET_TARGET_PROPERTIES(${PROJECT_NAME} PROPERTIES LINK_FLAGS "${ARCH_LINK_FLAGS} ${MPI_LINK_FLAGS}")
 
 MESSAGE(STATUS "SRCS = ${SRCS}")
 MESSAGE(STATUS "PYBIND_SRCS = ${PYBIND_SRCS}")
 MESSAGE(STATUS "OPT_FLAG = ${OPT_FLAG}")
+MESSAGE(STATUS "ARCH_FLAG = ${ARCH_FLAG}")
 MESSAGE(STATUS "BOND_FLAG = ${BOND_FLAG}")
 MESSAGE(STATUS "MKL_FLAG = ${MKL_FLAG}")
 MESSAGE(STATUS "CORE_FLAG = ${CORE_FLAG}")
@@ -537,7 +563,7 @@ MESSAGE(STATUS "TBB_LIBS = ${TBB_LIBS}")
 
 TARGET_INCLUDE_DIRECTORIES(${PROJECT_NAME} PUBLIC ${PYTHON_INCLUDE_DIRS} ${PYBIND_INCLUDE_DIRS}
     ${MKL_INCLUDE_DIR} ${MPI_INCLUDE_DIR} ${TBB_INCLUDE_DIR})
-TARGET_COMPILE_OPTIONS(${PROJECT_NAME} BEFORE PUBLIC ${OPT_FLAG} ${MKL_FLAG} ${MPI_FLAG}
+TARGET_COMPILE_OPTIONS(${PROJECT_NAME} BEFORE PUBLIC ${ARCH_FLAG} ${OPT_FLAG} ${MKL_FLAG} ${MPI_FLAG}
     ${TMPL_FLAG} ${BOND_FLAG} ${SCI_FLAG} ${CORE_FLAG} ${DMRG_FLAG} ${BIG_SITE_FLAG}
     ${SP_DMRG_FLAG} ${IC_FLAG} ${KSYMM_FLAG} ${SG_FLAG} ${COMPLEX_FLAG} ${SINGLE_PREC_FLAG}
     ${TBB_FLAG})
@@ -557,10 +583,10 @@ IF (${BUILD_TEST})
     ADD_EXECUTABLE(${PROJECT_NAME}_tests ${TSRCS} ${SRCS})
     TARGET_INCLUDE_DIRECTORIES(${PROJECT_NAME}_tests PUBLIC src ${MKL_INCLUDE_DIR} ${MPI_INCLUDE_DIR} ${TBB_INCLUDE_DIR})
     TARGET_LINK_LIBRARIES(${PROJECT_NAME}_tests ${GTEST_BOTH_LIBRARIES} ${PTHREAD} ${MPI_LIBS} ${TBB_LIBS})
-    TARGET_COMPILE_OPTIONS(${PROJECT_NAME}_tests BEFORE PUBLIC ${OPT_FLAG} ${MKL_FLAG} ${MPI_FLAG}
+    TARGET_COMPILE_OPTIONS(${PROJECT_NAME}_tests BEFORE PUBLIC ${ARCH_FLAG} ${OPT_FLAG} ${MKL_FLAG} ${MPI_FLAG}
         ${TMPL_FLAG} ${BOND_FLAG} ${SCI_FLAG} ${CORE_FLAG} ${DMRG_FLAG} ${BIG_SITE_FLAG}
         ${SP_DMRG_FLAG} ${IC_FLAG} ${KSYMM_FLAG} ${SG_FLAG} ${COMPLEX_FLAG} ${SINGLE_PREC_FLAG} ${TBB_FLAG})
-    SET_TARGET_PROPERTIES(${PROJECT_NAME}_tests PROPERTIES LINK_FLAGS "${MPI_LINK_FLAGS}")
+    SET_TARGET_PROPERTIES(${PROJECT_NAME}_tests PROPERTIES LINK_FLAGS "${ARCH_LINK_FLAGS} ${MPI_LINK_FLAGS}")
 
     IF ((NOT APPLE) AND (NOT WIN32))
         TARGET_LINK_LIBRARIES(${PROJECT_NAME}_tests rt)

docs/source/developer/notes.rst

@@ -29,7 +29,7 @@ Edit the ``setup.py``: ::
 Instal dependencies and build: ::
 
     python3 -m pip install pip build twine --upgrade
-    python3 -m pip install mkl==2019 mkl-include intel-openmp numpy cmake==3.17 pybind11
+    python3 -m pip install mkl==2019 mkl-include intel-openmp numpy 'cmake>=3.19' pybind11
     python3 -m build
 
 Change linux tag and upload: ::