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Refactor release workflow and update project metadata for improved build process and licensing clarity
1 parent 09c3935 commit e0f5363

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Lines changed: 148 additions & 12 deletions

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‎.github/workflows/release.yml‎

Lines changed: 141 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -1,32 +1,164 @@
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name: publish-sdist
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name: release
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on:
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push:
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tags:
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- "v*"
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workflow_dispatch:
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jobs:
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publish:
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sdist:
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name: Build sdist
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runs-on: ubuntu-latest
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permissions:
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contents: read
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id-token: write
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steps:
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- uses: actions/checkout@v4
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- uses: actions/setup-python@v5
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with:
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python-version: "3.12"
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- name: Install system deps
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- name: Build source distribution
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run: |
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sudo apt-get update
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sudo apt-get install -y libfftw3-dev cmake ninja-build pkg-config
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python -m pip install -U pip build
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python -m build -s
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- name: Upload sdist
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uses: actions/upload-artifact@v4
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with:
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name: dist-sdist
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path: dist/*
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wheels-linux:
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name: Build Linux wheels (x86_64, aarch64)
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runs-on: ubuntu-latest
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permissions:
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contents: read
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steps:
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- uses: actions/checkout@v4
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- name: Build wheels with cibuildwheel
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uses: pypa/cibuildwheel@v2.21.3
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env:
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# CPython versions to build (match CI tests)
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CIBW_BUILD: cp310-* cp311-* cp312-*
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CIBW_SKIP: pp* *-musllinux_*
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CIBW_ARCHS_LINUX: x86_64 aarch64
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# Build FFTW from source and stage Boost headers for CMake
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CIBW_BEFORE_ALL_LINUX: |
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set -eux
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# Ensure pkg-config is present in the manylinux container
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if command -v yum >/dev/null 2>&1; then
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yum -y install pkgconfig || true
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fi
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FFTW_V=3.3.10
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curl -fsSL -o fftw.tar.gz http://www.fftw.org/fftw-${FFTW_V}.tar.gz
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tar -xzf fftw.tar.gz
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pushd fftw-${FFTW_V}
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./configure --prefix=/opt/fftw --enable-shared --enable-threads
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make -j"$(nproc)"
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make install
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popd
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# Boost headers (header-only; no build needed)
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BOOST_V=1_84_0
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curl -fsSL -o boost.tar.bz2 https://boostorg.jfrog.io/artifactory/main/release/1.84.0/source/boost_${BOOST_V}.tar.bz2
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tar -xjf boost.tar.bz2
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mkdir -p /opt/boost/include
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cp -r boost_${BOOST_V}/boost /opt/boost/include/
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# Help CMake find FFTW via pkg-config and Boost headers via define
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CIBW_ENVIRONMENT_LINUX: >
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PKG_CONFIG_PATH=/opt/fftw/lib/pkgconfig
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CMAKE_PREFIX_PATH=/opt/fftw
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CMAKE_ARGS="-DHF_USE_OPENMP=ON -DHF_USE_FFTW_THREADS=ON -DBOOST_INCLUDE_DIR=/opt/boost/include"
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# Quick import + tiny run test inside the wheel env
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CIBW_TEST_COMMAND: >
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python - <<'PY'
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import numpy as np, cpp_hf
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nk,d=4,2
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w=np.ones((nk,nk))*((2/nk)*(2/nk)/(2*np.pi)**2)
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H=np.zeros((nk,nk,d,d),np.complex128)
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K=np.linspace(-1,1,nk)
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V=(1.0/np.sqrt((K[:,None]**2+K[None,:]**2)+0.2)).astype(np.complex128)[...,None,None]
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P0=np.zeros_like(H)
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ne=0.5*d*w.sum()
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P,F,E,mu,n=cpp_hf.hartreefock_iteration_cpp(w,H,V,P0,ne,0.2,1,1e-2,2,1.0)
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print("wheel ok", int(n), float(mu))
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PY
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- name: Upload Linux wheels
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uses: actions/upload-artifact@v4
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with:
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name: dist-wheels-linux
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path: wheelhouse/*
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if-no-files-found: error
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- name: Build distribution (sdist)
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wheels-macos:
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name: Build macOS wheels (Intel/Apple Silicon)
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strategy:
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fail-fast: false
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matrix:
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runner: [macos-13, macos-14]
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runs-on: ${{ matrix.runner }}
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permissions:
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contents: read
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steps:
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- uses: actions/checkout@v4
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- name: Install Homebrew deps
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run: |
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python -m pip install -U pip build numpy scikit-build-core
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python -m build -s
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brew update
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brew install fftw libomp boost cmake ninja pkg-config || true
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- name: Build wheels with cibuildwheel
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uses: pypa/cibuildwheel@v2.21.3
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env:
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CIBW_BUILD: cp310-* cp311-* cp312-*
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CIBW_SKIP: pp*
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# Let cibuildwheel build for the host arch on each runner
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CIBW_ARCHS_MACOS: native
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# Ensure pkg-config sees Homebrew's .pc files across both arch locations
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CIBW_ENVIRONMENT_MACOS: >
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PKG_CONFIG_PATH=/opt/homebrew/lib/pkgconfig:/usr/local/lib/pkgconfig
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CMAKE_ARGS="-DHF_USE_OPENMP=ON -DHF_USE_FFTW_THREADS=ON"
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CIBW_TEST_COMMAND: >
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python - <<'PY'
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import numpy as np, cpp_hf
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nk,d=4,2
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w=np.ones((nk,nk))*((2/nk)*(2/nk)/(2*np.pi)**2)
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H=np.zeros((nk,nk,d,d),np.complex128)
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K=np.linspace(-1,1,nk)
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V=(1.0/np.sqrt((K[:,None]**2+K[None,:]**2)+0.2)).astype(np.complex128)[...,None,None]
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P0=np.zeros_like(H)
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ne=0.5*d*w.sum()
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P,F,E,mu,n=cpp_hf.hartreefock_iteration_cpp(w,H,V,P0,ne,0.2,1,1e-2,2,1.0)
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print("wheel ok", int(n), float(mu))
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PY
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- name: Upload macOS wheels
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uses: actions/upload-artifact@v4
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with:
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name: dist-wheels-${{ matrix.runner }}
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path: wheelhouse/*
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if-no-files-found: error
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publish:
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name: Publish to PyPI
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needs: [sdist, wheels-linux, wheels-macos]
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runs-on: ubuntu-latest
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permissions:
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contents: read
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id-token: write
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steps:
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- name: Download all artifacts
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uses: actions/download-artifact@v4
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with:
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pattern: dist-*
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merge-multiple: true
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path: dist
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- name: Publish to PyPI via OIDC (Trusted Publisher)
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uses: pypa/gh-action-pypi-publish@release/v1

‎cpp_hf_module.cpp‎

Lines changed: 5 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -521,12 +521,16 @@ struct HFKernel {
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522522
if (v_is_scalar) {
523523
#ifdef _OPENMP
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#pragma omp parallel for collapse(3) schedule(static)
524+
// GCC requires strictly nested loops for collapse; use collapse(2) and SIMD on inner loop
525+
#pragma omp parallel for collapse(2) schedule(static)
525526
#endif
526527
for (long long k1=0;k1<(long long)nk1;++k1)
527528
for (long long k2=0;k2<(long long)nk2;++k2) {
528529
const cxd v = Vhat_scalar[(size_t)k1*nk2 + (size_t)k2];
529530
const size_t base = (((size_t)k1*nk2 + (size_t)k2) * d) * d;
531+
#ifdef _OPENMP
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#pragma omp simd
533+
#endif
530534
for (long long t=0; t<(long long)(d*d); ++t)
531535
scratch_fft[base + (size_t)t] *= v;
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}

‎pyproject.toml‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -9,10 +9,10 @@ description = "Hartree–Fock (k-grid) with FFTW + Eigen via pybind11"
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readme = "Readme.md"
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requires-python = ">=3.8"
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authors = [{name = "ContiMod contributors"}]
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license = {text = "MIT License"}
12+
license = {file = "LICENSE"}
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keywords = ["hartree-fock", "fftw", "eigen", "pybind11", "condensed-matter", "physics"]
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classifiers = [
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"License :: OSI Approved :: MIT License",
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"License :: OSI Approved :: GNU General Public License v2 or later (GPLv2+)",
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"Programming Language :: Python",
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"Programming Language :: Python :: 3",
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"Programming Language :: C++",

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