Use cibuildwheel for building PyPI releases

.github/workflows/pypi_release.yaml

@@ -1,7 +1,5 @@
-# This workflow is adapted from:
-# https://packaging.python.org/en/latest/guides/publishing-package-distribution-releases-using-github-actions-ci-cd-workflows/
-
 name: PyPI Release
+
 on:
   push:
     tags:
@@ -22,150 +20,133 @@ jobs:
     runs-on: ${{ matrix.os }}
     strategy:
       matrix:
-        # os: [ubuntu-latest, macos-latest]
-        # python-version: ["3.9", "3.10", "3.11", "3.12"]
-        os: [ubuntu-latest]
-        python-version: ["3.12"]
+        os: [ubuntu-latest, windows-latest, macos-13, macos-14]
+        python-version: ["3.9", "3.10", "3.11", "3.12", "3.13"]
 
     steps:
-    #   # TODO: Add C++ compliers
-    #   # Fetch CUDA toolkit using Jimver/cuda-toolkit
-    #   - name: Fetch CUDA toolkit
-    #     uses: Jimver/[email protected]
-    #     id: cuda-toolkit
-    #     with:
-    #       cuda: "12.1.0"
-
-    #   - name: Check nvcc version
-    #     run: nvcc -V
-
+      # Checkout the repository
       - uses: actions/checkout@v4
-        with:
-          fetch-depth: 0
 
+      # Set up Python
       - name: Set up Python
         uses: actions/setup-python@v5
-        # with:
-        #   python-version: "3.12"
         with:
           python-version: ${{ matrix.python-version }}
 
-      - name: Install system dependencies (Ubuntu)
-        if: runner.os == 'Linux'
-        run: |
-          sudo apt-get update
-          sudo apt-get install -y make gcc g++ python3-dev
+      # # Install build dependencies
+      # - name: Install build dependencies (Linux)
+      #   if: runner.os == 'Linux'
+      #   run: sudo apt-get update && sudo apt-get install -y make gcc g++
 
-      - name: Install system dependencies (macOS)
-        if: runner.os == 'macOS'
-        run: |
-          brew install gcc make
+      # - name: Install build dependencies (macOS)
+      #   if: runner.os == 'macOS'
+      #   run: brew install make gcc
 
-      - name: Install development and distributions version
-        run: |
-          pip install --upgrade pip
-          pip install -v .
-          pip install pytest build
-
-      - name: Build Source Distribution
+      # - name: Install build dependencies (Windows)
+      #   if: runner.os == 'Windows'
+      #   run: choco install make mingw
+      - uses: actions/checkout@v4
+      - name: Install build dependencies (All)
         run: |
-          make
-          make test
-          python -m build --sdist
+          # TODO: use requirements.txt later
+          python -m pip install numpy>=1.13 scipy>=1.0.0
+          python -m pip install --upgrade pip setuptools wheel
+
+      - name: Build wheels
+        uses: pypa/[email protected]
+        # env:
+        #   CIBW_SOME_OPTION: value
+        #    ...
+        with:
+          package-dir: .
+          output-dir: dist
+          config-file: "{package}/pyproject.toml"
 
-      - name: Store the distribution packages
+      # Upload built artifacts
+      - name: Upload wheels as artifact
         uses: actions/upload-artifact@v4
         with:
           name: python-package-distributions
           path: dist/
 
   publish-to-pypi:
     name: Publish Python distribution to PyPI
-    # only publish to PyPI on tag pushes
-    if: startsWith(github.ref, 'refs/tags/')
-    needs:
-      - build
+    needs: build
     runs-on: ubuntu-latest
-    environment:
-      name: PyPI-Release
-      url: https://pypi.org/project/${{ env.PYPI_NAME }}
-    permissions:
-      id-token: write
-
+    if: startsWith(github.ref, 'refs/tags/')
     steps:
-      - name: Download all the dists
+      # Download all artifacts
+      - name: Download all artifacts
         uses: actions/download-artifact@v4
         with:
           name: python-package-distributions
           path: dist/
+
+      # Publish distribution to PyPI
       - name: Publish distribution to PyPI
         uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          packages_dir: dist
         env:
           TWINE_USERNAME: "__token__"
           TWINE_PASSWORD: ${{ secrets.PYPI_TOKEN }}
 
+  publish-to-testpypi:
+    name: Publish Python distribution to TestPyPI
+    needs: build
+    runs-on: ubuntu-latest
+    steps:
+      # Download all artifacts
+      - name: Download all artifacts
+        uses: actions/download-artifact@v4
+        with:
+          name: python-package-distributions
+          path: dist/
+
+      # Publish distribution to TestPyPI
+      - name: Publish distribution to TestPyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          repository-url: https://test.pypi.org/legacy/
+          packages_dir: dist
+        env:
+          TWINE_USERNAME: "__token__"
+          TWINE_PASSWORD: ${{ secrets.TEST_PYPI_TOKEN }}
+
   github-release:
     name: Sign the Python distribution with Sigstore and upload them to GitHub Release
-    needs:
-      - publish-to-pypi
+    needs: publish-to-pypi
     runs-on: ubuntu-latest
 
     permissions:
       contents: write
       id-token: write
 
     steps:
-      - name: Download all the dists
+      # Download all artifacts
+      - name: Download all artifacts
         uses: actions/download-artifact@v4
         with:
           name: python-package-distributions
           path: dist/
+
+      # Sign the dists with Sigstore
       - name: Sign the dists with Sigstore
         uses: sigstore/[email protected]
         with:
           inputs: >-
             ./dist/*.tar.gz
 
+      # Create GitHub Release
       - name: Create GitHub Release
         env:
           GITHUB_TOKEN: ${{ github.token }}
-        run: >-
-          gh release create
-          "${{ github.ref_name }}"
-          --repo "${{ github.repository }}"
-          --notes ""
+        run: |
+          gh release create "${{ github.ref_name }}" --repo "${{ github.repository }}" --notes ""
+
+      # Upload artifact signatures to GitHub Release
       - name: Upload artifact signatures to GitHub Release
         env:
           GITHUB_TOKEN: ${{ github.token }}
-        run: >-
-          gh release upload
-          "${{ github.ref_name }}" dist/**
-          --repo "${{ github.repository }}"
-
-  publish-to-testpypi:
-    name: Publish Python distribution to TestPyPI
-    # if: ${{ github.ref == "refs/heads/master" && github.repository_owner == "theochem" }}
-    needs:
-      - build
-    runs-on: ubuntu-latest
-
-    environment:
-      name: TestPyPI
-      url: https://test.pypi.org/project/${{ env.PYPI_NAME }}
-
-    permissions:
-      id-token: write
-
-    steps:
-      - name: Download all the dists
-        uses: actions/download-artifact@v4
-        with:
-          name: python-package-distributions
-          path: dist/
-      - name: Publish distribution to TestPyPI
-        uses: pypa/gh-action-pypi-publish@release/v1
-        with:
-          repository-url: https://test.pypi.org/legacy/
-        env:
-          TWINE_USERNAME: "__token__"
-          TWINE_PASSWORD: ${{ secrets.TEST_PYPI_TOKEN }}
+        run: |
+          gh release upload "${{ github.ref_name }}" dist/** --repo "${{ github.repository }}"