diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml new file mode 100644 index 0000000..51e4fd4 --- /dev/null +++ b/.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 diff --git a/.github/workflows/python-app.yml b/.github/workflows/python-app.yml deleted file mode 100644 index 6816019..0000000 --- a/.github/workflows/python-app.yml +++ /dev/null @@ -1,37 +0,0 @@ -# This workflow will install Python dependencies, run tests and lint with a single version of Python -# For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions - -name: Tests - -on: - push: - branches: [ main ] - pull_request: - branches: [ main ] - -jobs: - build: - - runs-on: ubuntu-latest - - steps: - - uses: actions/checkout@v4 - - name: Set up Python 3.9 - uses: actions/setup-python@v4 - with: - python-version: 3.9 - - name: Install dependencies - run: | - python -m pip install --upgrade pip - pip install flake8 pytest - if [ -f requirements.txt ]; then pip install -r requirements.txt; fi - pip install casregnum - - name: Lint with flake8 - run: | - # stop the build if there are Python syntax errors or undefined names - flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics - # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide - flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics - - name: Test with pytest - run: | - pytest diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml new file mode 100644 index 0000000..9e667bb --- /dev/null +++ b/.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 diff --git a/.gitignore b/.gitignore index 1de8382..5f965c5 100644 --- a/.gitignore +++ b/.gitignore @@ -133,6 +133,5 @@ dmypy.json .vscode/ local/ MANIFEST.in -pyproject.toml setup.py VERSION diff --git a/README.md b/README.md index a1cfac5..6d9a80c 100644 --- a/README.md +++ b/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®). diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 0000000..6f00e43 --- /dev/null +++ b/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 = "molshape@gmx.net"}, +] +maintainers = [ + {name = "Axel Müller", email = "molshape@gmx.net"}, +] +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__.:", +] diff --git a/src/__init__.py b/src/__init__.py deleted file mode 100644 index 5f28270..0000000 --- a/src/__init__.py +++ /dev/null @@ -1 +0,0 @@ - \ No newline at end of file diff --git a/src/casregnum/__init__.py b/src/casregnum/__init__.py new file mode 100644 index 0000000..124d291 --- /dev/null +++ b/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" diff --git a/src/casregnum.py b/src/casregnum/casregnum.py similarity index 71% rename from src/casregnum.py rename to src/casregnum/casregnum.py index 5c34086..59c77af 100644 --- a/src/casregnum.py +++ b/src/casregnum/casregnum.py @@ -2,7 +2,7 @@ """ 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 @@ -10,7 +10,18 @@ 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 () " - f"or a string (), but found {type(cas_rn)})" + f"Invalid CAS Registry Number format '{cas_rn}' (expected an integer () or a string (), 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) diff --git a/test/test_functionality.py b/test/test_functionality.py index 34a6633..bdab1be 100644 --- a/test/test_functionality.py +++ b/test/test_functionality.py @@ -1,4 +1,5 @@ import pytest + from casregnum import CAS diff --git a/uv.lock b/uv.lock new file mode 100644 index 0000000..7fce871 --- /dev/null +++ b/uv.lock @@ -0,0 +1,760 @@ +version = 1 +revision = 2 +requires-python = ">=3.10" + +[[package]] +name = "backports-tarfile" +version = "1.2.0" +source = { registry = "https://pypi.org/simple" } +sdist = { url = "https://files.pythonhosted.org/packages/86/72/cd9b395f25e290e633655a100af28cb253e4393396264a98bd5f5951d50f/backports_tarfile-1.2.0.tar.gz", hash = "sha256:d75e02c268746e1b8144c278978b6e98e85de6ad16f8e4b0844a154557eca991", size = 86406, 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