cpp-hf 1.0__tar.gz

cpp_hf-1.0/.github/workflows/build-and-test.yml

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+name: build-and-test
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+    branches: [ main ]
+  # Allow manual runs even if disabled via variable
+  workflow_dispatch:
+
+jobs:
+  build:
+    # Skip on push/PR when repo variable DISABLE_BUILD_AND_TEST == 'true'.
+    # Still allow manual runs via the Actions tab.
+    if: ${{ vars.DISABLE_BUILD_AND_TEST != 'true' || github.event_name == 'workflow_dispatch' }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest, macos-latest]
+        python: ["3.10", "3.11", "3.12"]
+    runs-on: ${{ matrix.os }}
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: ${{ matrix.python }}
+
+      # System dependencies (FFTW, CMake). Eigen is fetched if missing.
+      - name: Install system deps (Linux)
+        if: runner.os == 'Linux'
+        run: |
+          sudo apt-get update
+          sudo apt-get install -y libfftw3-dev cmake ninja-build pkg-config libboost-dev
+
+      - name: Install system deps (macOS)
+        if: runner.os == 'macOS'
+        run: |
+          brew update
+          brew install fftw cmake ninja libomp boost || true
+
+      - name: Build wheel (scikit-build-core)
+        run: |
+          python -m pip install -U pip build numpy scikit-build-core 
+          python -m build -w \
+            -C cmake.define.HF_USE_OPENMP=ON \
+            -C cmake.define.HF_USE_FFTW_THREADS=ON
+
+      - name: Install and smoke test
+        run: |
+          python -m pip install dist/*.whl
+          python - << 'PY'
+          import numpy as np, cpp_hf
+          nk,d=8,2
+          w=np.ones((nk,nk))*((2/nk)*(2/nk)/(2*np.pi)**2)
+          H=np.zeros((nk,nk,d,d),np.complex128)
+          K=np.linspace(-1,1,nk)
+          V=(1.0/np.sqrt((K[:,None]**2+K[None,:]**2)+0.2)).astype(np.complex128)[...,None,None]
+          P0=np.zeros_like(H)
+          ne=0.5*d*w.sum()
+          P,F,E,mu,n=cpp_hf.hartreefock_iteration_cpp(w,H,V,P0,ne,0.2,1,1e-2,2,1.0)
+          print("cpp_hf ok: iters=", int(n), "mu=", float(mu))
+          PY

cpp_hf-1.0/.github/workflows/release.yml

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+name: release
+
+on:
+  push:
+    tags:
+      - "v*"
+  workflow_dispatch:
+
+jobs:
+  sdist:
+    name: Build sdist
+    runs-on: ubuntu-latest
+    permissions:
+      contents: read
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.12"
+
+      - name: Build source distribution
+        run: |
+          python -m pip install -U pip build
+          python -m build -s
+
+      - name: Upload sdist
+        uses: actions/upload-artifact@v4
+        with:
+          name: dist-sdist
+          path: dist/*
+          if-no-files-found: error
+
+  # ----- Linux (native x86_64 + native aarch64) -----
+  wheels-linux:
+    name: Build Linux wheels (${{ matrix.arch }})
+    strategy:
+      fail-fast: false
+      matrix:
+        include:
+          - arch: x86_64
+            runner: ubuntu-latest
+            image_var: CIBW_MANYLINUX_X86_64_IMAGE
+          - arch: aarch64
+            runner: ubuntu-24.04-arm
+            image_var: CIBW_MANYLINUX_AARCH64_IMAGE
+    runs-on: ${{ matrix.runner }}
+    permissions:
+      contents: read
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+
+      - name: Restore ccache
+        uses: actions/cache@v4
+        with:
+          path: .ccache
+          key: ccache-linux-${{ matrix.arch }}-${{ hashFiles('**/CMakeLists.txt', '**/*.cmake', '**/*.cpp', '**/*.h', 'pyproject.toml') }}
+
+      - name: Build wheels with cibuildwheel (${{ matrix.arch }})
+        uses: pypa/cibuildwheel@v2.21.3
+        env:
+          CIBW_BUILD: cp310-* cp311-* cp312-*
+          CIBW_SKIP: pp* *-musllinux_*
+          CIBW_ARCHS_LINUX: ${{ matrix.arch }}
+          ${{ matrix.image_var }}: manylinux_2_28
+
+          # Install build tools + FFTW + Boost headers; robust ccache fallback (pkg -> prebuilt -> source)
+          CIBW_BEFORE_ALL_LINUX: |
+            set -eux
+
+            pm_install() {
+              if command -v dnf >/dev/null 2>&1; then
+                dnf -y install pkgconfig ninja-build unzip make which curl ca-certificates xz tar gzip cmake gcc-c++ fftw fftw-devel boost-devel libzstd libzstd-devel || true
+              elif command -v yum >/dev/null 2>&1; then
+                yum -y install pkgconfig ninja-build unzip make which curl ca-certificates xz tar gzip cmake gcc-c++ fftw fftw-devel boost-devel libzstd libzstd-devel || true
+              elif command -v microdnf >/dev/null 2>&1; then
+                microdnf -y install pkgconfig ninja-build unzip make which curl ca-certificates xz tar gzip cmake gcc-c++ fftw fftw-devel boost-devel libzstd libzstd-devel || true
+              elif command -v apt-get >/dev/null 2>&1; then
+                apt-get update -y
+                apt-get install -y --no-install-recommends \
+                  pkg-config ninja-build unzip make curl ca-certificates xz-utils tar gzip cmake g++ \
+                  libfftw3-3 libfftw3-dev libboost-all-dev zstd libzstd-dev
+              else
+                echo "No supported package manager found" >&2
+                exit 1
+              fi
+            }
+
+            install_ccache() {
+              # 1) Try package manager
+              if command -v dnf >/devnull 2>&1; then dnf -y install ccache || true; fi
+              if command -v yum >/devnull 2>&1; then yum -y install ccache || true; fi
+              if command -v microdnf >/devnull 2>&1; then microdnf -y install ccache || true; fi
+              if command -v apt-get >/devnull 2>&1; then apt-get install -y --no-install-recommends ccache || true; fi
+              if command -v ccache >/dev/null 2>&1; then return 0; fi
+
+              # 2) Try official prebuilt tarball
+              ver="4.11.3"
+              arch="$(uname -m)"
+              url="https://github.com/ccache/ccache/releases/download/v${ver}/ccache-${ver}-linux-${arch}.tar.xz"
+              if curl -fsSL "$url" -o /tmp/ccache.tar.xz; then
+                mkdir -p /usr/local/ccache
+                tar -xJf /tmp/ccache.tar.xz -C /usr/local/ccache --strip-components=1
+                ln -sf /usr/local/ccache/bin/ccache /usr/local/bin/ccache
+              fi
+              if command -v ccache >/dev/null 2>&1; then return 0; fi
+
+              # 3) Build from source with CMake (last resort)
+              src="4.11.3"
+              tmpd="$(mktemp -d)"
+              curl -fsSL "https://github.com/ccache/ccache/releases/download/v${src}/ccache-${src}.tar.gz" -o "${tmpd}/ccache.tar.gz"
+              tar -xzf "${tmpd}/ccache.tar.gz" -C "${tmpd}"
+              cmake -S "${tmpd}/ccache-${src}" -B "${tmpd}/build" -DCMAKE_BUILD_TYPE=Release
+              cmake --build "${tmpd}/build" -j"$(nproc)"
+              cmake --install "${tmpd}/build"
+              ln -sf /usr/local/bin/ccache /usr/local/ccache/bin/ccache || true
+            }
+
+            pm_install
+            install_ccache
+            command -v ccache >/dev/null || { echo "ccache still missing"; exit 1; }
+
+          CIBW_ENVIRONMENT_LINUX: >
+            CC=gcc
+            CXX=g++
+            CCACHE_DIR=/project/.ccache
+            CMAKE_ARGS="-G Ninja -DHF_USE_OPENMP=ON -DHF_USE_FFTW_THREADS=ON -DBOOST_INCLUDEDIR=/usr/include -DCMAKE_CXX_COMPILER_LAUNCHER=ccache"
+            CMAKE_BUILD_PARALLEL_LEVEL=$(nproc)
+
+          CIBW_REPAIR_WHEEL_COMMAND_LINUX: >
+            bash -lc 'auditwheel repair -w {dest_dir} {wheel}'
+
+          CIBW_TEST_REQUIRES: numpy
+          CIBW_TEST_COMMAND: |
+            python - <<'PY'
+            import numpy as np, cpp_hf
+            nk,d=4,2
+            w=np.ones((nk,nk))*((2/nk)*(2/nk)/(2*np.pi)**2)
+            H=np.zeros((nk,nk,d,d),np.complex128)
+            K=np.linspace(-1,1,nk)
+            V=(1.0/np.sqrt((K[:,None]**2+K[None,:]**2)+0.2)).astype(np.complex128)[...,None,None]
+            P0=np.zeros_like(H)
+            ne=0.5*d*w.sum()
+            P,F,E,mu,n=cpp_hf.hartreefock_iteration_cpp(w,H,V,P0,ne,0.2,1,1e-2,2,1.0)
+            print("wheel ok", int(n), float(mu))
+            PY
+
+      - name: Upload Linux ${{ matrix.arch }} wheels
+        uses: actions/upload-artifact@v4
+        with:
+          name: dist-wheels-linux-${{ matrix.arch }}
+          path: wheelhouse/*
+          if-no-files-found: error
+
+  # ----- macOS (Intel/Apple Silicon) -----
+  wheels-macos:
+    name: Build macOS wheels (Intel/Apple Silicon)
+    strategy:
+      fail-fast: false
+      matrix:
+        runner: [macos-13, macos-14]
+    runs-on: ${{ matrix.runner }}
+    env:
+      MACOSX_DEPLOYMENT_TARGET: ${{ matrix.runner == 'macos-14' && '14.0' || '13.0' }}
+    permissions:
+      contents: read
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+
+      - name: Install Homebrew deps
+        env:
+          HOMEBREW_NO_AUTO_UPDATE: "1"
+        run: |
+          rm -f "$HOME/Library/Caches/Homebrew/downloads/"*libomp* || true
+          brew install fftw libomp boost cmake ninja || true
+
+      - name: Build wheels with cibuildwheel
+        uses: pypa/cibuildwheel@v2.21.3
+        env:
+          CIBW_BUILD: cp310-* cp311-* cp312-*
+          CIBW_SKIP: pp*
+          CIBW_ARCHS_MACOS: native
+          CIBW_ENVIRONMENT_MACOS: >
+            PKG_CONFIG_PATH=/opt/homebrew/lib/pkgconfig:/usr/local/lib/pkgconfig
+            CMAKE_ARGS="-DHF_USE_OPENMP=ON -DHF_USE_FFTW_THREADS=ON -DCMAKE_OSX_DEPLOYMENT_TARGET=${MACOSX_DEPLOYMENT_TARGET}"
+          CIBW_REPAIR_WHEEL_COMMAND_MACOS: >
+            bash -lc 'delocate-listdeps -d {wheel} || true; MACOSX_DEPLOYMENT_TARGET=${MACOSX_DEPLOYMENT_TARGET} delocate-wheel -L /opt/homebrew/lib -L /usr/local/lib --require-archs {delocate_archs} -w {dest_dir} -v {wheel}'
+          CIBW_TEST_REQUIRES: numpy
+          CIBW_TEST_COMMAND: |
+            python - <<'PY'
+            import numpy as np, cpp_hf
+            nk,d=4,2
+            w=np.ones((nk,nk))*((2/nk)*(2/nk)/(2*np.pi)**2)
+            H=np.zeros((nk,nk,d,d),np.complex128)
+            K=np.linspace(-1,1,nk)
+            V=(1.0/np.sqrt((K[:,None]**2+K[None,:]**2)+0.2)).astype(np.complex128)[...,None,None]
+            P0=np.zeros_like(H)
+            ne=0.5*d*w.sum()
+            P,F,E,mu,n=cpp_hf.hartreefock_iteration_cpp(w,H,V,P0,ne,0.2,1,1e-2,2,1.0)
+            print("wheel ok", int(n), float(mu))
+            PY
+
+      - name: Upload macOS wheels
+        uses: actions/upload-artifact@v4
+        with:
+          name: dist-wheels-${{ matrix.runner }}
+          path: wheelhouse/*
+          if-no-files-found: error
+
+  # ----- Publish to PyPI -----
+  publish:
+    name: Publish to PyPI
+    needs: [sdist, wheels-linux, wheels-macos]
+    runs-on: ubuntu-latest
+    environment: cpp_hf_env
+    permissions:
+      contents: read
+      id-token: write
+    steps:
+      - name: Download all artifacts
+        uses: actions/download-artifact@v4
+        with:
+          pattern: dist-*
+          merge-multiple: true
+          path: dist
+
+      - name: Publish to PyPI via OIDC (Trusted Publisher)
+        if: startsWith(github.ref, 'refs/tags/v')
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          packages-dir: dist/

cpp_hf-1.0/.gitignore

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+# Build artifacts
+build/
+dist/
+wheelhouse/
+*.egg-info/
+__pycache__/
+
+# Local outputs and generated images
+outputs/
+
+# Local tests and dev-only scripts
+tests/
+compare_cpp_vs_jax_bilayer.py
+quick_sanity_check.py
+
+# Editor/OS
+.DS_Store
+.vscode/
+.idea/
+

cpp_hf-1.0/CMakeLists.txt

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+cmake_minimum_required(VERSION 3.21)
+
+# Prefer the project version provided by scikit-build-core when building wheels.
+# This lets you set the version in one place (pyproject.toml), and CMake picks it up
+# via the SKBUILD_PROJECT_VERSION cache variable. Fallback used for direct CMake builds.
+if (DEFINED SKBUILD_PROJECT_VERSION AND NOT "${SKBUILD_PROJECT_VERSION}" STREQUAL "")
+  set(CPP_HF_VERSION "${SKBUILD_PROJECT_VERSION}")
+else()
+  # Fallback for plain CMake builds without scikit-build-core
+  set(CPP_HF_VERSION "0.0")
+endif()
+
+project(cpp_hf VERSION ${CPP_HF_VERSION} LANGUAGES CXX)
+
+# Prefer CONFIG packages for Boost on newer CMake
+if (POLICY CMP0167)
+  cmake_policy(SET CMP0167 NEW)
+endif()
+
+# Options
+option(HF_USE_OPENMP "Enable OpenMP parallelization over k-points" ON)
+option(HF_USE_FFTW_THREADS "Link FFTW threads and enable fftw_init_threads()" ON)
+
+# Python + NumPy
+find_package(Python REQUIRED COMPONENTS Interpreter Development.Module NumPy)
+
+# pybind11
+find_package(pybind11 CONFIG QUIET)
+if (NOT pybind11_FOUND)
+  include(FetchContent)
+  FetchContent_Declare(
+    pybind11
+    GIT_REPOSITORY https://github.com/pybind/pybind11.git
+    GIT_TAG v2.12.0
+  )
+  FetchContent_MakeAvailable(pybind11)
+endif()
+
+# Eigen3
+find_package(Eigen3 QUIET NO_MODULE)
+if (NOT Eigen3_FOUND)
+  include(FetchContent)
+  FetchContent_Declare(
+    Eigen
+    GIT_REPOSITORY https://gitlab.com/libeigen/eigen.git
+    GIT_TAG 3.4.0
+  )
+  FetchContent_MakeAvailable(Eigen)
+  # Some Eigen builds already define Eigen3::Eigen; only create an interface
+  # target if it is missing (header-only include target).
+  if (NOT TARGET Eigen3::Eigen)
+    add_library(Eigen3::Eigen INTERFACE IMPORTED)
+    target_include_directories(Eigen3::Eigen INTERFACE "${eigen_SOURCE_DIR}")
+  endif()
+endif()
+
+# Boost headers (for Boost.Math). Try CONFIG first; fallback to include path.
+set(BOOST_HEADERS_TARGET "")
+find_package(Boost 1.70 QUIET CONFIG COMPONENTS headers)
+if (Boost_FOUND)
+  if (TARGET Boost::headers)
+    set(BOOST_HEADERS_TARGET Boost::headers)
+  elseif (TARGET Boost::boost)
+    set(BOOST_HEADERS_TARGET Boost::boost)
+  endif()
+else()
+  find_path(BOOST_INCLUDE_DIR
+            NAMES boost/math/tools/toms748_solve.hpp
+            PATHS /opt/homebrew/include /usr/local/include
+            DOC "Path to Boost headers")
+  if (NOT BOOST_INCLUDE_DIR)
+    message(FATAL_ERROR "Boost headers not found; install Boost (brew install boost) or set CMAKE_PREFIX_PATH.")
+  endif()
+endif()
+
+# FFTW (pkg-config preferred; fallback to CMake config and manual find)
+set(HF_FFTW_LIBS "")
+set(HF_HAVE_FFTW_THREADS FALSE)
+find_package(PkgConfig QUIET)
+if (PkgConfig_FOUND)
+  pkg_check_modules(FFTW3 QUIET IMPORTED_TARGET fftw3)
+  if (FFTW3_FOUND)
+    list(APPEND HF_FFTW_LIBS PkgConfig::FFTW3)
+  endif()
+  if (HF_USE_FFTW_THREADS)
+    pkg_check_modules(FFTW3_THREADS QUIET IMPORTED_TARGET fftw3_threads)
+    if (FFTW3_THREADS_FOUND)
+      list(APPEND HF_FFTW_LIBS PkgConfig::FFTW3_THREADS)
+      set(HF_HAVE_FFTW_THREADS TRUE)
+    endif()
+  endif()
+endif()
+if (HF_FFTW_LIBS STREQUAL "")
+  find_package(FFTW3 CONFIG QUIET)
+  if (FFTW3_FOUND)
+    if (TARGET FFTW3::fftw3)
+      list(APPEND HF_FFTW_LIBS FFTW3::fftw3)
+    endif()
+    if (HF_USE_FFTW_THREADS AND TARGET FFTW3::fftw3_threads)
+      list(APPEND HF_FFTW_LIBS FFTW3::fftw3_threads)
+      set(HF_HAVE_FFTW_THREADS TRUE)
+    endif()
+  endif()
+endif()
+if (HF_FFTW_LIBS STREQUAL "")
+  message(FATAL_ERROR "FFTW3 not found. Install with 'brew install fftw' or set PKG_CONFIG_PATH/FFTW3_DIR.")
+endif()
+if (HF_USE_FFTW_THREADS AND NOT HF_HAVE_FFTW_THREADS)
+  find_library(FFTW3_THREADS_LIB NAMES fftw3_threads fftw_threads PATHS /opt/homebrew/lib /usr/local/lib ENV LIBRARY_PATH)
+  if (FFTW3_THREADS_LIB)
+    list(APPEND HF_FFTW_LIBS ${FFTW3_THREADS_LIB})
+    set(HF_HAVE_FFTW_THREADS TRUE)
+  else()
+    message(WARNING "Requested HF_USE_FFTW_THREADS=ON but libfftw3_threads not found; building without FFTW threading.")
+  endif()
+endif()
+
+# OpenMP (optional)
+set(HF_OPENMP_LIB "")
+if (HF_USE_OPENMP)
+  find_package(OpenMP QUIET)
+  if (OpenMP_CXX_FOUND)
+    set(HF_OPENMP_LIB OpenMP::OpenMP_CXX)
+  endif()
+endif()
+
+# Build module (Python name: cpp_hf)
+pybind11_add_module(cpp_hf cpp_hf_module.cpp)
+target_compile_features(cpp_hf PRIVATE cxx_std_17)
+if (MSVC)
+  target_compile_options(cpp_hf PRIVATE /O2 /DNDEBUG)
+  target_compile_definitions(cpp_hf PRIVATE _SILENCE_CXX17_RESULT_OF_DEPRECATION_WARNING)
+else()
+  target_compile_options(cpp_hf PRIVATE -O3 -DNDEBUG -fvisibility=hidden)
+endif()
+if (APPLE)
+  set_target_properties(cpp_hf PROPERTIES MACOSX_RPATH ON)
+endif()
+
+# Headers
+target_include_directories(cpp_hf PRIVATE ${Python_NumPy_INCLUDE_DIRS})
+if (DEFINED BOOST_INCLUDE_DIR)
+  target_include_directories(cpp_hf PRIVATE ${BOOST_INCLUDE_DIR})
+endif()
+
+# Link
+target_link_libraries(cpp_hf PRIVATE
+  Eigen3::Eigen
+  ${BOOST_HEADERS_TARGET}
+  ${HF_FFTW_LIBS}
+  ${HF_OPENMP_LIB}
+)
+if (HF_HAVE_FFTW_THREADS)
+  target_compile_definitions(cpp_hf PRIVATE FFTW3_THREADS=1)
+endif()
+
+# Install
+if (NOT DEFINED SKBUILD_PLATLIB_DIR OR SKBUILD_PLATLIB_DIR STREQUAL "")
+  set(SKBUILD_PLATLIB_DIR "${CMAKE_CURRENT_BINARY_DIR}/python" CACHE PATH "Python package output dir")
+endif()
+install(TARGETS cpp_hf
+  LIBRARY DESTINATION ${SKBUILD_PLATLIB_DIR}
+  RUNTIME DESTINATION ${SKBUILD_PLATLIB_DIR}
+  ARCHIVE DESTINATION ${SKBUILD_PLATLIB_DIR}
+)