Refactor code base and add support for hydrogen isotopes -> v1.5.0

.github/workflows/ci.yml

@@ -7,12 +7,12 @@ on:
     branches: [ main ]
 
 jobs:
-  test:
+  code-tests:
     runs-on: ${{ matrix.os }}
     strategy:
       matrix:
         os: [ubuntu-latest, windows-latest, macos-latest]
-        python-version: ["3.9", "3.10", "3.11", "3.12"]
+        python-version: ["3.10", "3.12"]
 
     steps:
     - uses: actions/checkout@v4
@@ -28,10 +28,15 @@ jobs:
     - name: Install dependencies
       run: uv sync --dev
 
-    - name: Run tests with coverage
-      run: uv run pytest -v --cov=src --cov-report=term --cov-report=xml
+    - name: Run tests with coverage (as defined in pyproject.toml)
+      run: uv run pytest
 
-  lint:
+    - name: Upload coverage reports to Codecov
+      uses: codecov/codecov-action@v5
+      with:
+        token: ${{ secrets.CODECOV_TOKEN }}
+
+  code-quality:
     runs-on: ubuntu-latest
 
     steps:
@@ -44,6 +49,9 @@ jobs:
 
     - name: Install dependencies
       run: uv sync --dev
-    
+
     - name: Run ruff linting
       run: uv run ruff check src tests
+
+    - name: Run mypy type checking
+      run: uv run mypy src tests --show-error-codes --show-error-context

.github/workflows/release.yml

@@ -36,7 +36,7 @@ jobs:
       - name: Smoke test (wheel)
         run: |
           WHEEL=$(ls dist/*.whl)
-          uv run --isolated --no-project -p 3.12 --with "$WHEEL" python -c "from chemformula import ChemFormula; print('Import successful'); water=ChemFormula('H2O'); print('Formula Weight:', water.formula_weight, 'g/mol')"
+          uv run --isolated --no-project -p 3.13 --with "$WHEEL" python -c "from chemformula import ChemFormula; print('Import successful'); water=ChemFormula('H2O'); print('Formula Weight:', water.formula_weight, 'g/mol')"
 
       - name: Publish to PyPI
         run: uv publish --trusted-publishing always

examples/example1.py

@@ -26,7 +26,7 @@
     print(f"   {stringElementSymbol:<2}: {floatElementFraction * 100:>5.2f} %")
 
 print("\n--- Is Uranophane Radioactive and Charged? ---")
-print(f" Yes, {uranophane.name} is radioactive.") if uranophane.radioactive else print(f" No, {uranophane.name} is not radioactive.")  # noqa: E501
+print(f" Yes, {uranophane.name} is radioactive.") if uranophane.is_radioactive else print(f" No, {uranophane.name} is not radioactive.")  # noqa: E501
 print(f" Yes, {uranophane.name} is charged.") if uranophane.charged else print(f" No, {uranophane.name} is not charged.")
 
 print("\n--- Accessing Single Elements through FormulaObject.Element['Element_Symbol'] ---")

examples/example2.py

@@ -40,7 +40,7 @@
     print(f"   {stringElementSymbol:<2}: {floatElementFraction * 100:>5.2f} %")
 
 print("\n--- Is L-(+)-Muscarine Radioactive and Charged? ---")
-print(f" Yes, {muscarine.name} is radioactive.") if muscarine.radioactive else print(f" No, {muscarine.name} is not radioactive.")  # noqa: E501
+print(f" Yes, {muscarine.name} is radioactive.") if muscarine.is_radioactive else print(f" No, {muscarine.name} is not radioactive.")  # noqa: E501
 print(f" Yes, {muscarine.name} is charged.") if muscarine.charged else print(f" No, {muscarine.name} is not charged.")
 
 print("\n--- Accessing Single Elements through FormulaObject.Element['Element_Symbol'] ---")

examples/example5.py

@@ -0,0 +1,18 @@
+import chemformula.config
+from chemformula import ChemFormula
+
+chemformula.config.AllowHydrogenIsotopes = True  # Enable usage of hydrogen isotopes like Deuterium ("D") and Tritium ("T")
+
+water = ChemFormula("H2O")
+heavy_water = ChemFormula("D2O")
+
+print("\n--- Isotopes in ChemFormula Objects ---")
+print(f" Yes, {water.unicode} contains specific isotopes.") if water.contains_isotopes else print(f" No, {water.unicode} contains no specific isotopes.")  # noqa: E501
+print(f" Yes, {heavy_water.unicode} contains specific isotopes.\n") if heavy_water.contains_isotopes else print(f" No, {heavy_water.unicode} contains no specific isotopes.\n")  # noqa: E501
+
+# OUTPUT:
+#
+# --- Isotopes in ChemFormula Objects ---
+#  No, H₂O contains no specific isotopes.
+#  Yes, D₂O contains specific isotopes.
+#

examples/example_general.py

@@ -34,9 +34,9 @@
     print(f"   {stringElementSymbol:<2}: {floatElementFraction * 100:>5.2f} %")
 
 print(f"\n--- {uranophane.name} and {muscarine.name} ---")
-print(f" Yes, {uranophane.name} is radioactive.") if uranophane.radioactive else print(f" No, {uranophane.name} is not radioactive.")  # noqa: E501
+print(f" Yes, {uranophane.name} is radioactive.") if uranophane.is_radioactive else print(f" No, {uranophane.name} is not radioactive.")  # noqa: E501
 print(f" Yes, {uranophane.name} is charged.") if uranophane.charged else print(f" No, {uranophane.name} is not charged.")
-print(f" Yes, {muscarine.name} is radioactive.") if muscarine.radioactive else print(f" No, {muscarine.name} is not radioactive.")  # noqa: E501
+print(f" Yes, {muscarine.name} is radioactive.") if muscarine.is_radioactive else print(f" No, {muscarine.name} is not radioactive.")  # noqa: E501
 print(f" Yes, {muscarine.name} is charged.") if muscarine.charged else print(f" No, {muscarine.name} is not charged.")
 
 print('\n--- Accessing Single Elements through FormulaObject.Element["Element_Symbol"] ---')

pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "chemformula"
-version = "1.4.1"
+version = "1.5.0"
 description = "ChemFormula is a Python class for working with chemical formulas. It allows parsing chemical formulas, generating formatted output strings and calculating formula weights."
 readme = "README.md"
 authors = [
@@ -9,12 +9,14 @@ authors = [
 maintainers = [
     {name = "Axel Müller", email = "molshape@gmx.net"},
 ]
-requires-python = ">=3.9"
+requires-python = ">=3.10"
 dependencies = [
-    "casregnum",
+    "casregnum>=1.1.2",
 ]
 classifiers = [
-    "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
     "Operating System :: OS Independent",
     "License :: OSI Approved :: MIT License",
     "Topic :: Scientific/Engineering :: Chemistry",
@@ -34,11 +36,12 @@ build-backend = "hatchling.build"
 
 [tool.uv]
 dev-dependencies = [
-    "pytest",
-    "pytest-sugar",
-    "pytest-cov",
-    "ruff",
-    "twine",
+    "mypy>=1.18.1",
+    "pytest>=8.4.1",
+    "pytest-cov>=7.0.0",
+    "pytest-sugar>=1.1.1",
+    "ruff>=0.13.0",
+    "twine>=6.2.0",
 ]
 
 [tool.pytest.ini_options]
@@ -50,6 +53,10 @@ addopts = [
     "--strict-markers",
     "--strict-config",
     "--verbose",
+    "--cov=src",
+    "--cov-branch",
+    "--cov-report=term",
+    "--cov-report=xml",
 ]
 
 [tool.ruff]

src/chemformula/__init__.py

@@ -1,2 +1,8 @@
 __all__ = ["ChemFormula"]
 from .chemformula import ChemFormula
+
+try:
+    from importlib.metadata import version
+    __version__ = version("chemformula")
+except ImportError:  # pragma: no cover
+    __version__ = "unknown"  # pragma: no cover