PR[1]: build: migrate from setuptools to scikit-build-core

.github/workflows/pytest.yaml

@@ -33,7 +33,7 @@ jobs:
         if: ${{ matrix.py == '3.9'}}
         # Ensure these versions are consistent with the minimal version requirements
         # in pyproject.toml
-        run: pip install numpy==1.22 scipy==1.11.1
+        run: pip install numpy==2.0 scipy==1.13.0
       - name: Install development version
         run: |
           # Need editable mode in order to include the test files

CMakeLists.txt

@@ -0,0 +1,101 @@
+# CMakeLists.txt — Build C extension for GBasis libcint integration  (Issue: #229)
+
+# Usage:
+#   Default (all platforms):  pip install qc-gbasis
+#   qcint (x86+AVX2 only):   pip install qc-gbasis -C cmake.args="-DUSE_QCINT=ON"
+
+
+cmake_minimum_required(VERSION 3.17)
+project(gbasis_libcint C)
+
+# Python and NumPy are required to build the C extension module
+
+find_package(Python COMPONENTS Interpreter Development.Module REQUIRED)
+find_package(Python COMPONENTS NumPy REQUIRED)
+
+# Get NumPy include path for C extension (numpy/arrayobject.h)
+
+execute_process(
+    COMMAND "${Python_EXECUTABLE}" "-c"
+            "import numpy; print(numpy.get_include())"
+    OUTPUT_VARIABLE NumPy_INCLUDE_DIRS
+    OUTPUT_STRIP_TRAILING_WHITESPACE
+)
+
+# ── Platform Detection — x86 vs ARM ──────────────────────
+# Detect platform: use qcint on x86+AVX2, libcint on ARM/non-AVX
+# qcint is an optimized version of libcint for x86 with SIMD support
+include(CheckCCompilerFlag)
+
+if(MSVC)
+    check_c_compiler_flag("/arch:AVX2" HAS_AVX2)
+else()
+    check_c_compiler_flag("-mavx2" HAS_AVX2)
+endif()
+
+# Respect user override via -DUSE_QCINT=ON/OFF; otherwise auto-detect
+if(NOT DEFINED USE_QCINT)
+    if(HAS_AVX2 AND NOT CMAKE_SYSTEM_PROCESSOR MATCHES "arm")
+        set(USE_QCINT ON CACHE BOOL "Use qcint instead of libcint" FORCE)
+        message(STATUS "Architecture: x86 + AVX2 detected — use qcint")
+    else()
+        set(USE_QCINT OFF CACHE BOOL "Use qcint instead of libcint" FORCE)
+        message(STATUS "Architecture: ARM/non-AVX detected — use libcint")
+    endif()
+endif()
+
+
+# Download libcint or qcint based on platform detection
+# Both are pinned to v6.1.2 for stability
+# qcint: optimized for x86+AVX2
+# libcint: generic, works on all platforms
+
+include(FetchContent)
+
+if(USE_QCINT)
+    FetchContent_Declare(
+        libcint
+        GIT_REPOSITORY https://github.com/sunqm/qcint.git
+        GIT_TAG        v6.1.2
+    )
+else()
+    FetchContent_Declare(
+        libcint
+        GIT_REPOSITORY https://github.com/sunqm/libcint.git
+        GIT_TAG        v6.1.2
+    )
+endif()
+
+# Compile libcint — Fortran disabled, range-separated Coulomb enabled
+
+set(WITH_FORTRAN OFF CACHE BOOL "" FORCE)
+# Enable range-separated Coulomb integrals
+set(WITH_RANGE_COULOMB ON CACHE BOOL "" FORCE)
+
+# Redirect libcint's install to build directory to avoid permission issues
+set(CMAKE_INSTALL_PREFIX "${CMAKE_BINARY_DIR}/local" CACHE PATH "" FORCE)
+set(SKIP_INSTALL_ALL ON CACHE BOOL "" FORCE)
+FetchContent_MakeAvailable(libcint)
+
+# Build Python C extension module from libcint_wrap.c
+python_add_library(libcint_bindings MODULE
+    gbasis/integrals/src/libcint_wrap.c
+    WITH_SOABI
+)
+
+# Include NumPy and libcint headers
+target_include_directories(libcint_bindings PRIVATE
+    ${NumPy_INCLUDE_DIRS}
+    ${libcint_SOURCE_DIR}/include
+)
+
+# Link C extension with libcint
+target_link_libraries(libcint_bindings PRIVATE cint)
+
+# Prevent libcint from installing to system directories
+set(CINT_INSTALL_DIR ${CMAKE_CURRENT_BINARY_DIR}/cint_install CACHE PATH "" FORCE)
+
+# Install only the Python extension into the wheel
+install(TARGETS libcint_bindings
+    LIBRARY DESTINATION ${SKBUILD_PLATLIB_DIR}/gbasis/integrals/lib
+)

gbasis/integrals/src/libcint_wrap.c

@@ -0,0 +1,6 @@
+
+
+ /* libcint Python/C API bindings.
+  * The full bindings will be implemented in a follow-up PR.
+  */
+

pyproject.toml

@@ -1,6 +1,12 @@
+# Replaced setuptools with scikit-build-core
+# Reason: use a CMake-based build (via scikit-build-core) to compile and bundle libcint/qcint
+# as part of the Python wheel build
+
 [build-system]
-requires = ["setuptools>=64", "setuptools-scm>=8"]
-build-backend = "setuptools.build_meta"
+requires = ["numpy>=2.0", "scikit-build-core>=0.9","setuptools-scm>=8"]
+build-backend = "scikit_build_core.build"
+
+
 
 [project]
 name = "qc-gbasis"
@@ -31,18 +37,38 @@ classifiers = [
     "Programming Language :: Python :: 3.12",
 ]
 dependencies = [
-    # Ensure the minimal versions are kept consistent with those in .github/workflows/pytest.yaml
-    "numpy >=1.22, <2.0.0; platform_system=='Windows'",
-    "numpy >=1.22; platform_system=='Linux'",
-    "scipy>=1.11.1",
+    # Updated to numpy>=2.0 required for scikit-build-core C extension support
+    # Note: Keep consistent with .github/workflows/pytest.yaml
+    "numpy>=2.0",
+    "scipy>=1.13.0",
     "importlib_resources",
     "sympy",
 ]
 dynamic = ["version"]
 
+[tool.scikit-build]
+# Build type: Release for optimized production build (no debug symbols)
+cmake.build-type = "Release"
+
+# Replaces [tool.setuptools.packages.find] from old setuptools config
+# Only pack gbasis folder in the wheel
+wheel.packages = ["gbasis"]
+
+
+
+[tool.scikit-build.metadata.version]
+# Automatically get version from git tags via setuptools_scm
+provider = "scikit_build_core.metadata.setuptools_scm"
+
+# Required to activate setuptools_scm for automatic versioning from git tags
 [tool.setuptools_scm]
 
+
+
 [project.optional-dependencies]
+
+# Install with: pip install qc-gbasis[dev]
+
 dev = [
     "tox",
     "pre-commit",
@@ -56,29 +82,36 @@ dev = [
     "sphinx_autodoc_typehints",
     "sphinx-copybutton",
 ]
+
+# Install with: pip install qc-gbasis[doc]
+
 doc = [
     "numpydoc",
     "sphinx_copybutton",
     "sphinx-autoapi",
     "nbsphinx",
     "sphinx_rtd_theme",
     "sphinx_autodoc_typehints",
-    "docutils==0.16",  # Needed to show bullet points in sphinx_rtd_theme
+    "docutils==0.16", # Needed to show bullet points in sphinx_rtd_theme
     "nbsphinx-link"
 ]
+
 # iodata = [
 #  "qc-iodata@git+https://github.com/theochem/iodata.git@main"
 # ]
+
+# Install with: pip install qc-gbasis[iodata]
+
 iodata = [
     "qc-iodata>=1.0.0a5"
 ]
+
+# Install with: pip install qc-gbasis[pyscf]
+
 pyscf = [
     "pyscf>=1.6.1"
 ]
 
-[tool.setuptools.packages.find]
-where = ["."]  # list of folders that contain the packages (["."] by default)
-include = ["gbasis"]  # package names should match these glob patterns (["*"] by default)
 
 [project.urls]
 Documentation = "https://gbasis.qcdevs.org"
@@ -112,7 +145,4 @@ addopts = "-v"
 #[tool.setuptools_scm]
 #write_to = "src/gbasis/_version.py"
 #version_scheme = "post-release"
-#local_scheme = "no-local-version"
-
-[tool.setuptools.package-data]
-gbasis = ["integrals/include/cint*.h", "integrals/lib/libcint.so*"]
+#local_scheme = "no-local-version"