Improved workflow

.github/workflows/codeql.yml

@@ -13,12 +13,10 @@ name: "CodeQL"
 
 on:
   push:
-    branches: [ "master" ]
+    branches: [ "master", "new-build-workflow" ]
   pull_request:
     # The branches below must be a subset of the branches above
     branches: [ "master" ]
-  schedule:
-    - cron: '33 10 * * 4'
 
 jobs:
   analyze:
@@ -32,7 +30,7 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        language: [ 'cpp', 'python' ]
+        language: [ 'c', 'python' ]
         # CodeQL supports [ 'cpp', 'csharp', 'go', 'java', 'javascript', 'python', 'ruby' ]
         # Learn more about CodeQL language support at https://aka.ms/codeql-docs/language-support
 
@@ -51,24 +49,20 @@ jobs:
 
         # Details on CodeQL's query packs refer to : https://docs.github.com/en/code-security/code-scanning/automatically-scanning-your-code-for-vulnerabilities-and-errors/configuring-code-scanning#using-queries-in-ql-packs
         # queries: security-extended,security-and-quality
-
 
     # Autobuild attempts to build any compiled languages  (C/C++, C#, or Java).
     # If this step fails, then you should remove it and run the build manually (see below)
-    - name: Autobuild
-      uses: github/codeql-action/autobuild@v2
-
-    # ℹ️ Command-line programs to run using the OS shell.
-    # 📚 See https://docs.github.com/en/actions/using-workflows/workflow-syntax-for-github-actions#jobsjob_idstepsrun
 
-    #   If the Autobuild fails above, remove it and uncomment the following three lines. 
-    #   modify them (or add more) to build your code if your project, please refer to the EXAMPLE below for guidance.
-
-    # - run: |
-    #   echo "Run, Build Application using script"
-    #   ./location_of_script_within_repo/buildscript.sh
+    - name: Set up Python 
+      uses: actions/setup-python@v5
+      with:
+        python-version: 3.12
+    - name: Build
+      run: |
+        pip install build
+        python -m build
 
     - name: Perform CodeQL Analysis
-      uses: github/codeql-action/analyze@v2
+      uses: github/codeql-action/analyze@v3
       with:
         category: "/language:${{matrix.language}}"

.github/workflows/wheels.yaml

@@ -0,0 +1,123 @@
+name: Test, build, release
+
+on:
+  pull_request:
+    branches:
+      - master
+  push:
+    branches:
+      - master
+      - 'releases/**'
+  release:
+    types: [created]
+
+jobs:
+  format_test:
+
+    runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        python-version: ["3.12"]
+
+    steps:
+      - uses: actions/checkout@v4
+      - name: Set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v5
+        with:
+          python-version: ${{ matrix.python-version }}
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+          pip install flake8 pytest black "black[jupyter]"
+          pip install build
+      - name: Check
+        run: |
+          # stop the build if there are Python syntax errors or undefined names
+          flake8 --version
+          flake8 . --count --show-source --statistics
+          black --version
+          black -l 80 . --check
+          python  -m compileall -f arc/*.py
+
+  function_test:
+    name: Basic test suite  
+    runs-on: ubuntu-latest
+    needs: [format_test]
+    steps:
+      - uses: actions/checkout@v4
+      - name: Set up Python 3.12
+        uses: actions/setup-python@v5
+        with:
+          python-version: 3.12
+      - name: Setup ARC
+        run: |
+          pip install .
+          pip install pytest coverage
+          pytest --version
+      - name: Run tests
+        run:
+          coverage run -m pytest -s -v
+      - name: Coverage report
+        run:
+          coverage report -m
+
+  build_wheels:
+    name: Build wheels on ${{ matrix.os }}
+    needs: [function_test]
+    if: github.event_name == 'release' && github.event.action == 'published'
+    runs-on: ${{ matrix.os }}
+    strategy:
+      matrix:
+        os: [ubuntu-latest, windows-latest, macos-13, macos-14]
+
+    steps:
+      - uses: actions/checkout@v4
+
+      # Used to host cibuildwheel
+      - uses: actions/setup-python@v5
+
+      - name: Install cibuildwheel
+        run: python -m pip install cibuildwheel==2.18.0
+
+      - name: Build wheels
+        run: python -m cibuildwheel --output-dir wheelhouse
+
+      - uses: actions/upload-artifact@v4
+        with:
+          name: cibw-wheels-${{ matrix.os }}-${{ strategy.job-index }}
+          path: ./wheelhouse/*.whl
+
+  build_sdist:
+    name: Build source distribution
+    needs: [function_test]
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+
+      - name: Build sdist
+        run: pipx run build --sdist
+
+      - uses: actions/upload-artifact@v4
+        with:
+          name: cibw-sdist
+          path: dist/*.tar.gz
+
+  upload_pypi:
+    name: Publish package to PyPI
+    needs: [build_wheels, build_sdist]
+    runs-on: ubuntu-latest
+    environment: deploy
+    permissions:
+      id-token: write
+    if: github.event_name == 'release' && github.event.action == 'published'
+    steps:
+      - name: Get artifacts
+        uses: actions/download-artifact@v4
+        with:
+          # unpacks all CIBW artifacts into dist/
+          pattern: cibw-*
+          path: dist
+          merge-multiple: true
+
+      - name: Upload 
+        uses: pypa/gh-action-pypi-publish@release/v1

pyproject.toml

@@ -73,3 +73,6 @@ Homepage = "https://atomcalc.org/"
 Repository = "https://github.com/nikolasibalic/ARC-Alkali-Rydberg-Calculator"
 Documentation = "https://arc-alkali-rydberg-calculator.readthedocs.io/en/latest/"
 Download = "https://github.com/nikolasibalic/ARC-Alkali-Rydberg-Calculator/archive/refs/tags/v3.4.1.tar.gz"
+
+[tool.cibuildwheel]
+skip = ["*-win32", "*-manylinux_i686", "*-musllinux_i686" ,"pp*"]