Merge pull request #57 from Qulacs-Osaka/nb-test

nanobind

.devcontainer/cpu/Dockerfile

@@ -32,7 +32,7 @@ RUN apt-get update && \
     && apt-get autoremove -y && apt-get clean -y && rm -rf /var/lib/apt/lists/*
 
 RUN pip install -U pip \
-    && pip install black flake8 openfermion mypy pybind11-stubgen
+    && pip install black flake8 isort openfermion mypy nanobind scikit_build nanobind-stubgen
 
 RUN wget https://github.com/Kitware/CMake/releases/download/v3.28.0/cmake-3.28.0-Linux-x86_64.sh -q -O /tmp/cmake-install.sh && \
     chmod u+x /tmp/cmake-install.sh && \

.devcontainer/cpu/devcontainer.json

@@ -33,7 +33,8 @@
 					"/usr/local/include/python3.9",
 					"build/_deps/eigen_fetch-src",
 					"build/_deps/googletest_fetch-src/googletest/include",
-					"build/_deps/pybind11_fetch-src/include"
+					"/usr/local/lib/python3.10/dist-packages/nanobind/include",
+					"/usr/include/python3.10"
 				],
 				"C_Cpp.default.cppStandard": "c++20"
 			},

.devcontainer/gpu/Dockerfile

@@ -31,7 +31,7 @@ RUN apt-get update && \
     && apt-get autoremove -y && apt-get clean -y && rm -rf /var/lib/apt/lists/*
 
 RUN pip install -U pip \
-    && pip install black flake8 openfermion mypy pybind11-stubgen
+    && pip install black flake8 isort openfermion mypy nanobind scikit_build nanobind-stubgen
 
 RUN wget https://github.com/Kitware/CMake/releases/download/v3.28.0/cmake-3.28.0-Linux-x86_64.sh -q -O /tmp/cmake-install.sh && \
     chmod u+x /tmp/cmake-install.sh && \

.devcontainer/gpu/devcontainer.json

@@ -35,7 +35,8 @@
 					"/usr/include/python3.8",
 					"build/_deps/eigen_fetch-src",
 					"build/_deps/googletest_fetch-src/googletest/include",
-					"build/_deps/pybind11_fetch-src/include"
+					"/usr/local/lib/python3.10/dist-packages/nanobind/include",
+					"/usr/include/python3.10"
 				],
 				"C_Cpp.default.cppStandard": "c++20"
 			},

.github/workflows/ci_ubuntu.yml

@@ -52,6 +52,16 @@ jobs:
       - name: Install qulacs for Ubuntu
         run: CMAKE_BUILD_TYPE=Debug ./script/build_gcc.sh
 
+      - name: Install qulacs Python module
+        run: pip install .[ci]
+
+      - name: Check stubs
+        run: |
+          ./script/update_stubs.sh
+          diff=$(git diff)
+          echo -n "$diff"
+          test $(echo -n "$diff" | wc -l) -eq 0
+
       - name: Test in Ubuntu
         run: |
           ninja test -C build -j $(nproc)

.gitignore

@@ -36,3 +36,4 @@
 /.vscode
 /bin
 /build
+/typings

CMakeLists.txt

@@ -11,17 +11,14 @@ endif(NOT DEFINED QULACS_USE_OMP)
 if(NOT DEFINED QULACS_USE_CUDA)
     set(QULACS_USE_CUDA OFF)
 endif(NOT DEFINED QULACS_USE_CUDA)
-if(NOT DEFINED QULACS_USE_PYTHON)
-    set(QULACS_USE_PYTHON OFF)
-endif(NOT DEFINED QULACS_USE_PYTHON)
 if(NOT DEFINED QULACS_USE_TEST)
     set(QULACS_USE_TEST ON)
 endif(NOT DEFINED QULACS_USE_TEST)
 if(NOT DEFINED QULACS_USE_EXE)
     set(QULACS_USE_EXE ON)
 endif(NOT DEFINED QULACS_USE_EXE)
 
-message(STATUS "QULACS_USE_PYTHON = ${QULACS_USE_PYTHON}")
+message(STATUS "SKBUILD = ${SKBUILD}")
 message(STATUS "QULACS_USE_TEST = ${QULACS_USE_TEST}")
 
 ### Kokkos options ###
@@ -53,6 +50,7 @@ if(NOT kokkos_fetch_POPULATED)
     message(STATUS "Fetch Kokkos for parallel execution")
     FetchContent_Populate(kokkos_fetch)
     add_subdirectory(${kokkos_fetch_SOURCE_DIR})
+    set_property(TARGET kokkoscore PROPERTY POSITION_INDEPENDENT_CODE ON)
 endif(NOT kokkos_fetch_POPULATED)
 
 # Eigen
@@ -68,20 +66,22 @@ if(NOT eigen_fetch_POPULATED)
     add_subdirectory(${eigen_fetch_SOURCE_DIR})
 endif(NOT eigen_fetch_POPULATED)
 
-# pybind11
-if(QULACS_USE_PYTHON)
-    FetchContent_Declare(
-        pybind11_fetch
-        GIT_REPOSITORY https://github.com/pybind/pybind11
-        GIT_TAG v2.10.0
-    )
-    FetchContent_GetProperties(pybind11_fetch)
-    if(NOT pybind11_fetch_POPULATED)
-        message(STATUS "Fetch pybind11 for python-binding")
-        FetchContent_Populate(pybind11_fetch)
-        add_subdirectory(${pybind11_fetch_SOURCE_DIR})
-    endif(NOT pybind11_fetch_POPULATED)
-endif(QULACS_USE_PYTHON)
+# nanobind
+if(SKBUILD)
+    find_package(Python 3.8
+        REQUIRED COMPONENTS Interpreter Development.Module
+        OPTIONAL_COMPONENTS Development.SABIModule)
+    if (NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CONFIGURATION_TYPES)
+        set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build." FORCE)
+        set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release" "MinSizeRel" "RelWithDebInfo")
+    endif()
+
+    execute_process(
+        COMMAND "${Python_EXECUTABLE}" -m nanobind --cmake_dir
+        OUTPUT_STRIP_TRAILING_WHITESPACE OUTPUT_VARIABLE NB_DIR)
+    list(APPEND CMAKE_PREFIX_PATH "${NB_DIR}")
+    find_package(nanobind CONFIG REQUIRED)
+endif(SKBUILD)
 
 # Google test
 if(QULACS_USE_TEST)
@@ -101,6 +101,7 @@ else()
 endif(QULACS_USE_TEST)
 
 add_library(qulacs)
+set_property(TARGET qulacs PROPERTY POSITION_INDEPENDENT_CODE ON)
 
 ### Compiler options ###
 if ((${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU") OR (${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang") OR (${CMAKE_CXX_COMPILER_ID} STREQUAL "AppleClang"))
@@ -109,8 +110,15 @@ if ((${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU") OR (${CMAKE_CXX_COMPILER_ID} STREQ
 
     # Warning
     target_compile_options(qulacs PUBLIC
-        -Wall -Wextra -Wunused-parameter -Wshadow -pedantic
-        -Wsign-compare -Wtype-limits -Wuninitialized)
+        -Wall
+        -Wextra
+        -Wunused-parameter
+        # -Wshadow
+        # -pedantic
+        -Wsign-compare
+        -Wtype-limits
+        -Wuninitialized
+    )
 
     # Enable pthread
     target_compile_options(qulacs PUBLIC -pthread)
@@ -128,17 +136,24 @@ endif()
 
 ### Add subdirectories ###
 add_subdirectory(qulacs)
-if(QULACS_USE_PYTHON)
+if(SKBUILD)
     add_subdirectory(python)
-endif(QULACS_USE_PYTHON)
+endif(SKBUILD)
 if(QULACS_USE_TEST)
     add_subdirectory(tests)
 endif(QULACS_USE_TEST)
 if(QULACS_USE_EXE)
     add_subdirectory(exe)
 endif(QULACS_USE_EXE)
 
-### Custom target ###
+# python
+if(SKBUILD)
+    add_custom_target(
+        python
+        DEPENDS qulacs_core
+    )
+endif(SKBUILD)
+
 # test
 if(QULACS_USE_TEST)
     add_custom_target(

exe/main.py

@@ -0,0 +1,9 @@
+from qulacs2023 import *
+
+def main():
+    a = PauliOperator([0, 60, 2], [2, 3, 1])
+    print(a.get_XZ_mask_representation())
+
+initialize(InitializationSettings().set_num_threads(8))
+main()
+finalize()

pyproject.toml

@@ -1,17 +1,21 @@
 [build-system]
-requires = ["wheel", "setuptools", "setuptools_scm[toml]"]
-build-backend = "setuptools.build_meta"
+requires = ["scikit-build-core >=0.4.3", "nanobind >=1.3.2"]
+build-backend = "scikit_build_core.build"
 
 [project]
-dynamic = ["version"]
 name = "qulacs2023"
+version = "1.0.0"
 description = "Quantum circuit simulator for research"
 authors = [
     { name = "Qulacs-Osaka", email = "[email protected]" }
 ]
 readme = "README.md"
+requires-python = ">=3.8"
 license = { file = "LICENSE" }
-dependencies = []
+dependencies = [
+    "scikit_build",
+    "nanobind"
+]
 classifiers = [
     "Development Status :: 3 - Alpha",
     "Environment :: Console",
@@ -24,11 +28,12 @@ classifiers = [
     "Topic :: Communications :: Email"
 ]
 
-[tool.setuptools.dynamic]
-version = {attr = "qulacs._version.__version__"}
-
-[tool.setuptools_scm]
-write_to = "pysrc/qulacs/_version.py"
+[tool.scikit-build]
+minimum-version = "0.4"
+# Setuptools-style build caching in a local directory
+build-dir = "build/{wheel_tag}"
+# Build stable ABI wheels for CPython 3.12+
+wheel.py-api = "cp312"
 
 [project.urls]
 homepage = "http://www.qulacs.org"
@@ -37,19 +42,24 @@ homepage = "http://www.qulacs.org"
 dev = [
     "black",
     "flake8",
-    "openfermion",
+    "isort",
     "mypy",
-    "pybind11-stubgen"
+    "nanobind",
+    "nanobind-stubgen",
+    "openfermion"
 ]
 
 test = [
     "openfermion"
 ]
 
 ci = [
-    "openfermion",
+    "black",
+    "flake8",
+    "isort",
     "mypy",
-    "pybind11-stubgen"
+    "nanobind-stubgen",
+    "openfermion"
 ]
 
 doc = [
@@ -63,7 +73,3 @@ doc = [
     "ipykernel == 6.17.*",
     "sphinx-autoapi == 2.0.*"
 ]
-
-[tool.setuptools]
-include-package-data = true
-zip-safe = false

python/CMakeLists.txt

@@ -1,6 +1,9 @@
 cmake_minimum_required(VERSION 3.21)
 
-pybind11_add_module(qulacs_core SHARED EXCLUDE_FROM_ALL binding.cpp)
-target_link_libraries(qulacs_core PRIVATE Kokkos::kokkos)
-target_link_libraries(qulacs_core PUBLIC qulacs)
+
+message(STATUS "Building library for python...")
+
+nanobind_add_module(qulacs_core STABLE_ABI binding.cpp)
+target_link_libraries(qulacs_core PRIVATE qulacs Kokkos::kokkos)
 target_include_directories(qulacs_core PRIVATE ${PROJECT_SOURCE_DIR}/qulacs)
+install(TARGETS qulacs_core LIBRARY DESTINATION qulacs2023)