Add pypi release workflow

Author: marco-2023

.github/workflows/pypi_release.yaml

@@ -0,0 +1,137 @@
+# This workflow is adapted from:
+# https://packaging.python.org/en/latest/guides/publishing-package-distribution-releases-using-github-actions-ci-cd-workflows/
+# Changes made:
+# - Removed emoticons
+# - Updated some actions to more recent versions
+# - Customized for the qc-grid repository
+
+name: PyPI Release
+on:
+  push:
+    tags:
+      # Trigger on version tags (e.g., v1.0.0)
+      - "v[0-9].[0-9].[0-9]*"
+      - "[0-9].[0-9].[0-9]*"
+      # Trigger on pre-release tags (e.g., v1.0.0-alpha.1)
+      - "v[0-9].[0-9].[0-9]*-*"
+      - "[0-9].[0-9].[0-9]*-*"
+
+env:
+  # The name of the package to be published to PyPI and TestPyPI.
+  PYPI_NAME: qc-grid
+
+jobs:
+  build:
+    name: Build distribution
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v4
+      with:
+        fetch-depth: 0
+    - name: Set up Python
+      uses: actions/setup-python@v5
+      with:
+        python-version: "3.11"
+    - name: Install pypa/build
+      run: >-
+        python -m pip install build
+    - name: Build package
+      run: >-
+        python -m build
+    - name: Store the distribution packages
+      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
+    runs-on: ubuntu-latest
+    environment:
+      name: PyPI-Release
+      url: https://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 PyPI
+      uses: pypa/gh-action-pypi-publish@release/v1
+      env:
+        TWINE_USERNAME: "__token__"
+        TWINE_PASSWORD: ${{ secrets.PYPI_TOKEN }}
+
+  github-release:
+    name: Sign the Python distribution with Sigstore and upload them to GitHub Release
+    needs:
+    - publish-to-pypi
+    runs-on: ubuntu-latest
+
+    permissions:
+      contents: write
+      id-token: write
+
+    steps:
+    - name: Download all the dists
+      uses: actions/download-artifact@v4
+      with:
+        name: python-package-distributions
+        path: dist/
+    - name: Sign the dists with Sigstore
+      uses: sigstore/gh-action-sigstore-python@v3.0.0
+      with:
+        inputs: >-
+          ./dist/*.tar.gz
+          ./dist/*.whl
+    - name: Create GitHub Release
+      env:
+        GITHUB_TOKEN: ${{ github.token }}
+      run: >-
+        gh release create
+        '${{ github.ref_name }}'
+        --repo '${{ github.repository }}'
+        --notes ""
+    - 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 }}