[DRAFT] Using pyproject.toml and Cmake to build wheels

.github/workflows/generate_matrix.py

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+import json
+
+matrix = {
+    "include": []
+}
+
+python_versions = ["3.8", "3.11"]
+
+combinations = {
+    "ubuntu-22.04": {
+        "compiler": ["llvm", "gcc"],
+        "arch_flags": ["-march=native", "-march=x86-64"]
+    },
+    "windows-2022": {
+        "compiler": ["msvc", "llvm"],
+        "arch_flags": ["/arch:AVX2", "/arch:SSE2"]
+    },
+    "macos-13": {
+        "compiler": ["llvm", "gcc-14"],
+        "arch_flags": ["-march=native", "-march=x86-64"]
+    }
+}
+
+for platform in combinations.keys():
+    for python_version in python_versions:
+        for compiler in combinations[platform]["compiler"]:
+            for arch_flag in combinations[platform]["arch_flags"]:
+                matrix["include"].append({
+                    "os": platform,
+                    "python-version": python_version,
+                    "compiler": compiler,
+                    "arch_flags": arch_flag
+                })
+
+json_str = json.dumps(matrix, ensure_ascii=False)
+print(json_str)

.github/workflows/python_build_wheels.yml

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+name: Build and test Python wheels
+
+on: [push, pull_request]
+
+jobs:
+  build_wheels_unix:
+    name: Build wheels on ${{ matrix.os }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+      matrix:
+        os: [ubuntu-latest, macos-13]
+
+    steps:
+      - uses: actions/checkout@v4
+
+      - name: Build wheels
+        uses: pypa/[email protected]
+        with:
+          package-dir: 'python/finufft'
+        env:
+          CIBW_BEFORE_ALL_MACOS: brew install gcc@14 fftw
+          CIBW_ARCHS_MACOS: "x86_64"
+          # Need following versions of GCC for compatibility with fftw
+          # installed by homebrew. Similarly, we set the macOS version
+          # for compatibility with those libraries.
+          CIBW_ENVIRONMENT_MACOS: >
+            CC=gcc-14
+            CXX=g++-14
+            MACOSX_DEPLOYMENT_TARGET=13
+
+      - uses: actions/upload-artifact@v4
+        with:
+          name: cibw-wheels-${{ matrix.os }}
+          path: ./wheelhouse/*.whl
+
+  build_wheels_macos_arm64:
+    name: Build wheels on macos-14
+    runs-on: macos-14
+
+    steps:
+      - uses: actions/checkout@v4
+
+      - name: Build wheels
+        uses: pypa/[email protected]
+        with:
+          package-dir: 'python/finufft'
+        env:
+          CIBW_ARCHS_MACOS: "arm64"
+          # Make sure to install the ARM64-specific versions of FFTW and GCC.
+          # Perhaps this is done automatically on the macos-14 image. We should
+          # look into this further.
+          CIBW_BEFORE_ALL_MACOS: |
+            pkg=$(brew fetch --force --bottle-tag=arm64_ventura fftw | grep 'Downloaded to' | cut -d' ' -f3)
+            brew install $pkg
+            pkg=$(brew fetch --force --bottle-tag=arm64_ventura gcc | grep 'Downloaded to' | cut -d' ' -f3)
+            brew install $pkg
+          CIBW_ENVIRONMENT_MACOS: >
+            CC=gcc-14
+            CXX=g++-14
+            MACOSX_DEPLOYMENT_TARGET=14
+
+      - uses: actions/upload-artifact@v4
+        with:
+          name: cibw-wheels-macos-arm64
+          path: ./wheelhouse/*.whl
+
+  build_wheels_win:
+    name: Build wheels on windows
+    runs-on: windows-latest
+
+    steps:
+      - uses: actions/checkout@v4
+
+      - name: Install dependencies
+        run: |
+          # Here we install the mingw64 versions of gcc and FFTW that we will
+          # use to compile the library. We also need pkg-config so that cmake
+          # can easily find FFTW when configurating the build.
+          c:\msys64\usr\bin\pacman.exe -Sy --noconfirm mingw-w64-x86_64-gcc mingw-w64-x86_64-fftw mingw-w64-x86_64-pkgconf
+          # This particular install of mingw64 *is not* in the path by default
+          # (another one at c:\mingw64 is, however), so we add it to the path.
+          echo "c:\msys64\mingw64\bin;" >> $env:GITHUB_PATH
+
+      - name: Build wheels
+        uses: pypa/[email protected]
+        with:
+          package-dir: 'python/finufft'
+        env:
+          # This is required to force cmake to avoid using MSVC (the default).
+          # By setting the generator to Ninja, cmake will pick gcc (mingw64)
+          # as the compiler.
+          CIBW_CONFIG_SETTINGS: "cmake.args='-G Ninja'"
+
+      - uses: actions/upload-artifact@v4
+        with:
+          name: cibw-wheels-windows
+          path: ./wheelhouse/*.whl

.github/workflows/python_cmake.yml

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+name: Test python skbuild with CMake
+
+on: [push, pull_request]
+
+jobs:
+  prepare:
+    runs-on: ubuntu-latest
+    outputs:
+      matrix: ${{ steps.generate_matrix.outputs.matrix }}
+    steps:
+      - name: Checkout code
+        uses: actions/checkout@v4
+      - name: Generate matrix
+        id: generate_matrix
+        run: |
+          echo "MACOSX_DEPLOYMENT_TARGET=11.0" >> $GITHUB_ENV 
+          MATRIX=$(python3 ${{ github.workspace }}/.github/workflows/generate_matrix.py)
+          echo "matrix=$MATRIX" >> $GITHUB_OUTPUT
+  build:
+    name: Build with Pip
+    runs-on: ${{ matrix.os }}
+    needs: prepare
+    strategy:
+      fail-fast: false
+      matrix: ${{ fromJSON(needs.prepare.outputs.matrix) }}
+    steps:
+      - name: Checkout code
+        uses: actions/checkout@v4
+      - name: Setup Cpp
+        uses: aminya/setup-cpp@v1
+        with:
+          compiler: ${{ matrix.compiler }}
+          vcvarsall: ${{ contains(matrix.os, 'windows') }}
+          cmake: false
+          ninja: false
+          vcpkg: false
+          cppcheck: false
+          clangtidy: false
+      - name: Set min macOS version and install fftw
+        if: runner.os == 'macOS'
+        run: |
+          brew install fftw
+      - name: Install fftw
+        if: runner.os == 'linux'
+        run: |
+          sudo apt update
+          sudo apt install -y libfftw3-dev
+      - name: Setup Python
+        uses: actions/setup-python@v5
+        with:
+          python-version: ${{ matrix.python-version }}
+      - name: Install pytest
+        run: |
+          python3 -m pip install --upgrade pip
+          python3 -m pip install pytest
+      - name: Set compiler flags
+        run: |
+          echo CMAKE_ARGS="-DFINUFFT_ARCH_FLAGS=${{ matrix.arch_flags }}" >> $GITHUB_ENV
+        shell: bash
+      - name: Build
+        run: python3 -m pip install ${{ github.workspace }}/python/finufft --verbose
+      - name: Test
+        run: python3 -m pytest ${{ github.workspace }}/python/finufft/test