Add release workflow for PyPI -> v1.1.0

.github/workflows/ci.yml

@@ -0,0 +1,49 @@
+name: CI
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+    branches: [ main ]
+
+jobs:
+  test:
+    runs-on: ${{ matrix.os }}
+    strategy:
+      matrix:
+        os: [ubuntu-latest, windows-latest, macos-latest]
+        python-version: ["3.10", "3.12"]
+
+    steps:
+    - uses: actions/checkout@v4
+
+    - name: Set up uv
+      uses: astral-sh/setup-uv@v3
+      with:
+        version: "latest"
+
+    - name: Set up Python ${{ matrix.python-version }}
+      run: uv python install ${{ matrix.python-version }}
+
+    - 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
+
+  lint:
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v4
+
+    - name: Set up uv
+      uses: astral-sh/setup-uv@v3
+      with:
+        version: "latest"
+
+    - name: Install dependencies
+      run: uv sync --dev
+
+    - name: Run ruff linting
+      run: uv run ruff check src test

.github/workflows/release.yml

@@ -0,0 +1,43 @@
+name: Release
+
+on:
+  release:
+    types: [published]
+
+jobs:
+  pypi:
+    name: Publish to PyPI
+    runs-on: ubuntu-latest
+
+    environment: pypi
+    permissions:
+      id-token: write
+
+    steps:
+      - name: Checkout code
+        uses: actions/checkout@v4
+
+      - name: Set up uv
+        uses: astral-sh/setup-uv@v3
+
+      - name: Install dependencies
+        run: uv sync --dev
+
+      - name: Run tests before release
+        run: uv run pytest -v
+
+      - name: Build package
+        run: uv build
+
+      - name: Verify build
+        run: |
+          ls -la dist/
+          uv run twine check dist/*
+
+      - name: Smoke test (wheel)
+        run: |
+          WHEEL=$(ls dist/*.whl)
+          uv run --isolated --no-project -p 3.12 --with "$WHEEL" python -c "from casregnum import CAS; print('Import successful'); caffeine=CAS('58-08-2'); print('Check Digit:', caffeine.check_digit)"
+
+      - name: Publish to PyPI
+        run: uv publish --trusted-publishing always

.gitignore

@@ -133,6 +133,5 @@ dmypy.json
 .vscode/
 local/
 MANIFEST.in
-pyproject.toml
 setup.py
 VERSION

README.md

@@ -1,7 +1,11 @@
 # casregnum
 
-![PyPI](https://img.shields.io/pypi/v/casregnum)
-![pytest](https://github.com/molshape/CASRegistryNumbers/actions/workflows/python-app.yml/badge.svg)
+![PyPI Version](https://img.shields.io/pypi/v/casregnum)
+![CI](https://github.com/molshape/CASRegistryNumbers/actions/workflows/ci.yml/badge.svg)
+![Python Versions](https://img.shields.io/pypi/pyversions/casregnum)
+![License](https://img.shields.io/github/license/molshape/casregnum) \
+![GitHub stars](https://img.shields.io/github/stars/molshape/casregnum)
+
 
 Python class to manage, check and sort CAS Registry Numbers® (CAS RN®).
 

pyproject.toml

@@ -0,0 +1,92 @@
+[project]
+name = "casregnum"
+version = "1.1.0"
+description = "Python class to manage, check and sort CAS Registry Numbers® (CAS RN®)"
+readme = "README.md"
+authors = [
+    {name = "Axel Müller", email = "[email protected]"},
+]
+maintainers = [
+    {name = "Axel Müller", email = "[email protected]"},
+]
+requires-python = ">=3.10"
+classifiers = [
+    "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",
+]
+license = "MIT"
+license-files = ["LICENSE"]
+dependencies = []
+
+[project.urls]
+Homepage = "https://github.com/molshape/CASRegistryNumbers"
+Issues = "https://github.com/molshape/CASRegistryNumbers/issues"
+Repository = "https://github.com/molshape/CASRegistryNumbers.git"
+
+[build-system]
+requires = ["hatchling"]
+build-backend = "hatchling.build"
+
+[tool.uv]
+dev-dependencies = [
+    "pytest",
+    "pytest-sugar",
+    "pytest-cov",
+    "ruff",
+    "twine",
+]
+
+[tool.pytest.ini_options]
+testpaths = ["test"]
+python_files = ["test_*.py"]
+python_classes = ["Test*"]
+python_functions = ["test_*"]
+addopts = [
+    "--strict-markers",
+    "--strict-config",
+    "--verbose",
+]
+
+[tool.ruff]
+line-length = 88
+target-version = "py310"
+
+[tool.ruff.lint]
+select = [
+    "E",  # pycodestyle errors
+    "W",  # pycodestyle warnings
+    "F",  # pyflakes
+    "I",  # isort
+    "B",  # flake8-bugbear
+    "C4", # flake8-comprehensions
+    "UP", # pyupgrade
+]
+ignore = [
+    "E501", # line too long
+]
+
+[tool.ruff.format]
+quote-style = "double"
+indent-style = "space"
+skip-magic-trailing-comma = false
+line-ending = "auto"
+
+[tool.coverage.run]
+source = ["src"]
+omit = ["test/*"]
+
+[tool.coverage.report]
+exclude_lines = [
+    "pragma: no cover",
+    "def __repr__",
+    "if self.debug:",
+    "if settings.DEBUG",
+    "raise AssertionError",
+    "raise NotImplementedError",
+    "if 0:",
+    "if __name__ == .__main__.:",
+]

src/casregnum/__init__.py

@@ -0,0 +1,8 @@
+__all__ = ["CAS"]
+from .casregnum import CAS
+
+try:
+    from importlib.metadata import version
+    __version__ = version("casregnum")
+except ImportError:
+    __version__ = "unknown"

src/casregnum.py → src/casregnum/casregnum.py

@@ -2,15 +2,26 @@
 
 """
 Class for CAS Registry Numbers® (CAS RN®)
-allwos to manage, check and sort CAS Registry Numbers®
+allows to manage, check and sort CAS Registry Numbers®
 see https://www.cas.org/support/documentation/chemical-substances/checkdig
 for a complete specification of the CAS Registry Numbers®
 and the calculation method to determine the check digit
 """
 
 
 class CAS:
-    def __init__(self, cas_rn):
+    """
+    Class for CAS Registry Numbers® (CAS RN®) -
+    allows to manage, check and sort CAS Registry Numbers®
+
+    Example usage:
+    ```python
+    from casregnum import CAS
+    caffeine = CAS("58-08-2")
+    print(caffeine)
+    ```
+    """
+    def __init__(self, cas_rn: int | str) -> None:
         # case that input cas_rn is an integer
         if isinstance(cas_rn, int):
             self.cas_integer = cas_rn
@@ -24,38 +35,48 @@ def __init__(self, cas_rn):
         # case that cas_rn is neither an integer nor a string
         else:
             raise TypeError(
-                f"Invalid CAS Registry Number format '{cas_rn}' (expected an integer (<class 'int'>) "
-                f"or a string (<class 'str'>), but found {type(cas_rn)})"
+                f"Invalid CAS Registry Number format '{cas_rn}' (expected an integer (<class 'int'>) or a string (<class 'str'>), but found {type(cas_rn)})"
             )
         # extract check digit = last digit of the CAS number
         self.check_digit = int(str(cas_rn)[-1])
 
     # default string output for CAS Registry Numbers
-    def __str__(self):
+    def __str__(self) -> str:
         return str(self.cas_string)
 
+    # defines a representation for CAS Registry Numbers
+    def __repr__(self) -> str:
+        return f"CAS(cas_rn='{self.cas_string}')"
+
     # defines a string format for CAS Registry Numbers
-    def __format__(self, format_spec):
+    def __format__(self, format_spec) -> str:
         return f"{self.cas_string:{format_spec}}"
 
     # checks if two CAS Registry Numbers are equal
-    def __eq__(self, other):
-        return True if self.cas_integer == other.cas_integer else False
+    def __eq__(self, other: object) -> bool:
+        if not isinstance(other, CAS):
+            return False
+        return self.cas_integer == other.cas_integer
 
     # checks if self.cas_integer < other.cas_integer
-    def __lt__(self, other):
-        return True if self.cas_integer < other.cas_integer else False
+    def __lt__(self, other: object) -> bool:
+        if not isinstance(other, CAS):
+            return NotImplemented
+        return self.cas_integer < other.cas_integer
 
     # Returns CAS Registry Number
     @property
-    def cas_string(self):
+    def cas_string(self) -> str:
+        """
+        Returns the CAS Registry Number as a formatted string (e.g. "58-08-2").
+        """
         return self.__cas_string
 
     # Sets CAS Registry Number
     #    if the passed input value is a string, parse the string according to _____00-00-0
     #    if the passed input value is an integer, create the string arrocing to _____00-00-0
     @cas_string.setter
-    def cas_string(self, cas_rn):
+    def cas_string(self, cas_rn: str) -> None:
         # convert (formatted) CAS string into integer
         if regex_cas := re.match(r"^(\d{2,7})\-(\d{2})-(\d{1})$", cas_rn):
             self.cas_integer = self.__cas_integer = int(
@@ -70,11 +91,14 @@ def cas_string(self, cas_rn):
 
     # Returns CAS Registry Number as an integer (without the hyphens)
     @property
-    def cas_integer(self):
+    def cas_integer(self) -> int:
+        """
+        Returns the CAS Registry Number as an integer (e.g. 58082).
+        """
         return self.__cas_integer
 
     @cas_integer.setter
-    def cas_integer(self, cas_rn):
+    def cas_integer(self, cas_rn: int) -> None:
         # by definition, the lowest theoretical CAS number is 10-00-4,
         # the officially lowest CAS number on record is 35-66-5 (as of June 2019)
         # (Source: https://twitter.com/CASChemistry/status/1144222698740092929)
@@ -86,12 +110,15 @@ def cas_integer(self, cas_rn):
 
     # Returns check digit of the CAS Registry Number
     @property
-    def check_digit(self):
+    def check_digit(self) -> int:
+        """
+        Returns the check digit of the CAS Registry Number (e.g. 2 for "58-08-2").
+        """
         return self.__check_digit
 
     # Sets the CAS Registry Number check digit
     @check_digit.setter
-    def check_digit(self, digit_to_test):
+    def check_digit(self, digit_to_test: int) -> None:
         # check if the check digit fits to the CAS Number
         # Source: https://www.cas.org/support/documentation/chemical-substances/checkdig
         # get the CAS number without the check digit = integer value of (cas_integer/10)

test/test_functionality.py

@@ -1,4 +1,5 @@
 import pytest
+
 from casregnum import CAS