Merge branch 'py313-pre'

block-hczhai · Oct 11, 2024 · 4f2ddd4 · 4f2ddd4
2 parents 3edef35 + 44b7b18
commit 4f2ddd4
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Showing 110 changed files with 2,043 additions and 42 deletions.
diff --git a/.github/actions/build-wheel/entrypoint.sh b/.github/actions/build-wheel/entrypoint.sh
@@ -21,6 +21,8 @@ elif [ "${PYTHON_VERSION}" = "3.11" ]; then
     PY_VER=cp311-cp311
 elif [ "${PYTHON_VERSION}" = "3.12" ]; then
     PY_VER=cp312-cp312
+elif [ "${PYTHON_VERSION}" = "3.13-dev" ]; then
+    PY_VER=cp313-cp313
 fi
 
 PY_EXE=/opt/python/"${PY_VER}"/bin/python3
@@ -35,9 +37,9 @@ $(cat $(which auditwheel) | head -1 | awk -F'!' '{print $2}') -m pip install set
 
 if [ "${PARALLEL}" = "mpi" ]; then
     yum install -y wget openssh-clients openssh-server
-    wget https://download.open-mpi.org/release/open-mpi/v4.1/openmpi-4.1.6.tar.gz
-    tar zxf openmpi-4.1.6.tar.gz
-    cd openmpi-4.1.6
+    wget https://download.open-mpi.org/release/open-mpi/v5.0/openmpi-5.0.5.tar.gz
+    tar zxf openmpi-5.0.5.tar.gz
+    cd openmpi-5.0.5
     ./configure --prefix=/usr/local |& tee config.out
     make -j 4 |& tee make.out
     make install |& tee install.out

diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
@@ -23,12 +23,14 @@ jobs:
 
     strategy:
       matrix:
-        os: [ ubuntu-20.04, macos-12, windows-2022 ]
-        python: [ 3.12 ]
+        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 ]
+        parallel: [ mpi, serial, serial-pytest, any-symm-pytest, main-test ]
         exclude:
-          - os: macos-12
+          - os: macos-13
+            parallel: mpi
+          - os: macos-14
             parallel: mpi
           - os: windows-2022
             parallel: mpi
@@ -41,13 +43,19 @@ jobs:
           python-version: ${{ matrix.python }}
 
       - name: install requirements (linux / macos)
-        if: matrix.os == 'macos-12' || matrix.os == 'ubuntu-20.04'
+        if: matrix.os == 'macos-13' || matrix.os == 'ubuntu-20.04'
         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 / 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: |
@@ -110,7 +118,7 @@ jobs:
           getconf LONG_BIT
 
       - name: build gtest (macos)
-        if: matrix.os == 'macos-12'
+        if: matrix.os == 'macos-13'
         env:
           HOMEBREW_NO_INSTALLED_DEPENDENTS_CHECK: 1
         run: |
@@ -123,11 +131,25 @@ jobs:
           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.os == 'ubuntu-20.04' || matrix.os == 'macos-12')
+        if: (matrix.parallel == 'serial-pytest' || matrix.parallel == 'main-test') && (matrix.os == 'ubuntu-20.04' || matrix.os == 'macos-13')
         env:
           MKLROOT: ~/.local
-          MACOSX_DEPLOYMENT_TARGET: '10.9'
+          MACOSX_DEPLOYMENT_TARGET: '11.0'
           CC: gcc-9
           CXX: g++-9
         run: |
@@ -137,8 +159,24 @@ jobs:
           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.os == 'windows-2022'
+        if: (matrix.parallel == 'serial-pytest' || matrix.parallel == 'main-test') && matrix.os == 'windows-2022'
         env:
           BLAS_ROOT: D:\a\openblas
         run: |
@@ -150,10 +188,10 @@ jobs:
           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-12')
+        if: matrix.parallel == 'any-symm-pytest' && (matrix.os == 'ubuntu-20.04' || matrix.os == 'macos-13')
         env:
           MKLROOT: ~/.local
-          MACOSX_DEPLOYMENT_TARGET: '10.9'
+          MACOSX_DEPLOYMENT_TARGET: '11.0'
           CC: gcc-9
           CXX: g++-9
         run: |
@@ -163,6 +201,22 @@ jobs:
           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:
@@ -201,17 +255,32 @@ jobs:
           make -j 2
 
       - name: build test (serial, macos)
-        if: matrix.parallel == 'serial' && matrix.os == 'macos-12'
+        if: matrix.parallel == 'serial' && matrix.os == 'macos-13'
         env:
           MKLROOT: ~/.local
-          MACOSX_DEPLOYMENT_TARGET: '10.9'
+          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:
@@ -238,7 +307,7 @@ jobs:
           ./block2_tests
 
       - name: run test (serial, macos)
-        if: matrix.parallel == 'serial' && matrix.os == 'macos-12'
+        if: matrix.parallel == 'serial' && (matrix.os == 'macos-13' || matrix.os == 'macos-14')
         run: |
           cd build_test
           ./block2_tests
@@ -250,7 +319,7 @@ jobs:
         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.cp312-win_amd64.pyd
+          & $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;" + $env:PATH
@@ -263,7 +332,7 @@ jobs:
       - name: run test (serial-pytest, linux)
         if: matrix.parallel == 'serial-pytest' && matrix.os == 'ubuntu-20.04'
         run: |
-          python -m pip install pytest 'pyscf==2.5.0' 'scipy==1.12.0'
+          python -m pip install pytest 'pyscf==2.6.2' 'scipy==1.14.1'
           export PYTHONPATH=$(pwd)/build:$(pwd):${PYTHONPATH}
           export CPUTYPE=$(lscpu | grep 'Vendor ID' | awk '{print $3}')
           if [ "$CPUTYPE" = "AuthenticAMD" ]; then
@@ -273,20 +342,62 @@ jobs:
           py.test -s pyblock2/unit_test/*.py
 
       - name: run test (serial-pytest, macos)
-        if: matrix.parallel == 'serial-pytest' && matrix.os == 'macos-12'
+        if: matrix.parallel == 'serial-pytest' && (matrix.os == 'macos-13' || matrix.os == 'macos-14')
         run: |
-          python -m pip install pytest 'pyscf==2.5.0' 'scipy==1.12.0'
+          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.cp312-win_amd64.pyd
+          & $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;" + $env:PATH
@@ -299,7 +410,7 @@ jobs:
       - name: run test (any-symm-pytest, linux)
         if: matrix.parallel == 'any-symm-pytest' && matrix.os == 'ubuntu-20.04'
         run: |
-          python -m pip install pytest 'pyscf==2.5.0' 'scipy==1.12.0'
+          python -m pip install pytest 'pyscf==2.6.2' 'scipy==1.14.1'
           export PYTHONPATH=$(pwd)/build:$(pwd):${PYTHONPATH}
           export CPUTYPE=$(lscpu | grep 'Vendor ID' | awk '{print $3}')
           if [ "$CPUTYPE" = "AuthenticAMD" ]; then
@@ -309,9 +420,9 @@ jobs:
           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'
+        if: matrix.parallel == 'any-symm-pytest' && (matrix.os == 'macos-13' || matrix.os == 'macos-14')
         run: |
-          python -m pip install pytest 'pyscf==2.5.0' 'scipy==1.12.0'
+          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
 
@@ -342,17 +453,17 @@ jobs:
 
     strategy:
       matrix:
-        os: [ ubuntu-20.04, macos-12, windows-2022, macos-14 ]
-        python: [ '3.7', '3.8', '3.9', '3.10', '3.11', '3.12' ]
+        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-12
+          - os: macos-13
             parallel: mpi
           - os: macos-14
             parallel: mpi
-          - os: macos-12
+          - os: macos-13
             plat: arm64
           - os: macos-14
             plat: x86_64
@@ -373,7 +484,7 @@ jobs:
           python-version: ${{ matrix.python }}
 
       - name: install requirements (linux / macos)
-        if: matrix.os == 'macos-12' || matrix.os == 'ubuntu-20.04'
+        if: matrix.os == 'macos-13' || matrix.os == 'ubuntu-20.04'
         env:
           MKLROOT: ~/.local
         run: |
@@ -430,10 +541,10 @@ jobs:
           delvewheel repair "$($rr[0].FullName)" -v -w dist
 
       - name: build wheels (macos-x86_64)
-        if: startsWith(github.ref, 'refs/tags/') && matrix.os == 'macos-12' && matrix.plat == '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: '10.9'
+          MACOSX_DEPLOYMENT_TARGET: '11.0'
           HOMEBREW_NO_INSTALLED_DEPENDENTS_CHECK: 1
         run: |
           brew update
@@ -534,7 +645,7 @@ jobs:
       - uses: actions/checkout@v4
       - uses: actions/setup-python@v5
         with:
-          python-version: 3.12
+          python-version: '3.13-dev'
 
       - name: build source dist (serial)
         env:
@@ -596,7 +707,7 @@ jobs:
       - uses: actions/checkout@v4
       - uses: actions/setup-python@v5
         with:
-          python-version: 3.12
+          python-version: '3.13-dev'
 
       - name: build source dist (serial)
         env:

diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -27,6 +27,7 @@ OPTION(USE_PCH "Build precompiled headers" ON)
 OPTION(FORCE_LIB_ABS_PATH "Using absolute path when linking libraries" ON)
 # For BUILD_CLIB, local static variables may vaiolate ODR in .so and .exe.
 OPTION(USE_GLOBAL_VARIABLE "Use global variable instead of local static ones" ON)
+OPTION(SIMPLE_TEST "Only compile basic unit tests" OFF)
 
 IF (NOT ${USE_DMRG})
     SET(USE_BIG_SITE OFF)
@@ -785,7 +786,11 @@ IF (${BUILD_TEST})
     FIND_PACKAGE(GTest REQUIRED)
     INCLUDE_DIRECTORIES(${GTEST_INCLUDE_DIRS})
 
-    FILE(GLOB TSRCS unit_test/test_*.cpp)
+    IF (${SIMPLE_TEST})
+        FILE(GLOB TSRCS unit_test/test_wick_*.cpp unit_test/test_npdm_*.cpp unit_test/test_dmrg_*.cpp)
+    ELSE()
+        FILE(GLOB TSRCS unit_test/test_*.cpp)
+    ENDIF()
     MESSAGE(STATUS "TSRCS = ${TSRCS}")
 
     IF ((NOT APPLE) AND (NOT WIN32))