diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml new file mode 100644 index 0000000..b934d85 --- /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: ["3.9", "3.10", "3.11", "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 ${{ matrix.python-version }} + + - name: Install dependencies + run: uv sync --dev + + - name: Run tests with coverage + run: uv run pytest -v --cov=src --cov-report=term --cov-report=xml + + lint: + runs-on: ubuntu-latest + + steps: + - uses: actions/checkout@v4 + + - name: Set up uv + uses: astral-sh/setup-uv@v3 + with: + version: "latest" + + - name: Install dependencies + run: uv sync --dev + + - name: Run ruff linting + run: uv run ruff check src tests diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml index c73ab73..d24c951 100644 --- a/.github/workflows/release.yml +++ b/.github/workflows/release.yml @@ -8,19 +8,35 @@ jobs: pypi: name: Publish to PyPI runs-on: ubuntu-latest - # Environment and permissions trusted publishing. - environment: - # Create this environment in the GitHub repository under Settings -> Environments - name: pypi + # Environment and permissions for trusted publishing + environment: pypi permissions: id-token: write steps: - - uses: actions/checkout@v4 - - uses: astral-sh/setup-uv@v3 - - run: uv build - # Check that basic features work and we didn't miss to include crucial files - # - name: Smoke test (wheel) - # run: uv run --isolated --no-project -p 3.13 --with dist/*.whl tests/smoke_test.py - # - name: Smoke test (source distribution) - # run: uv run --isolated --no-project -p 3.13 --with dist/*.tar.gz tests/smoke_test.py - - run: uv publish --trusted-publishing always + - name: Checkout code + uses: actions/checkout@v4 + + - name: Set up uv + uses: astral-sh/setup-uv@v3 + + - name: Install dependencies + run: uv sync --dev + + - name: Run tests before release + run: uv run pytest -v + + - name: Build package + run: uv build + + - name: Verify build + run: | + ls -la dist/ + uv run twine check dist/* + + - name: Smoke test (wheel) + run: | + WHEEL=$(ls dist/*.whl) + uv run --isolated --no-project -p 3.12 --with "$WHEEL" python -c "from chemformula import ChemFormula; print('Import successful'); water=ChemFormula('H2O'); print('Water mass:', water.mass(), 'g/mol')" + + - name: Publish to PyPI + run: uv publish --trusted-publishing always diff --git a/pyproject.toml b/pyproject.toml index 97b13ec..508c86a 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -36,4 +36,55 @@ build-backend = "hatchling.build" dev-dependencies = [ "pytest", "pytest-sugar", + "pytest-cov", + "ruff", + "twine", +] + +[tool.pytest.ini_options] +testpaths = ["tests"] +python_files = ["test_*.py"] +python_classes = ["Test*"] +python_functions = ["test_*"] +addopts = [ + "--strict-markers", + "--strict-config", + "--verbose", +] + +[tool.ruff] +line-length = 88 +target-version = "py39" + +[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, handled by formatter +] + +[tool.ruff.lint.per-file-ignores] +"tests/**/*" = ["F401", "F811"] + +[tool.coverage.run] +source = ["src"] +omit = ["tests/*"] + +[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/chemformula/chemformula.py b/src/chemformula/chemformula.py index 9274047..67edbc9 100644 --- a/src/chemformula/chemformula.py +++ b/src/chemformula/chemformula.py @@ -1,8 +1,11 @@ import re -import casregnum from collections import defaultdict + +import casregnum + from . import elements + # Class for chemical formula strings class ChemFormulaString: def __init__(self, formula, charge=0): @@ -118,8 +121,8 @@ def html(self): # Returns formula with unicode sub- and superscripts (₀₁₂₃₄₅₆₇₈₉⁰¹²³⁴⁵⁶⁷⁸⁹⁺⁻) @property def unicode(self): - subscript_num = u"₀₁₂₃₄₅₆₇₈₉" - superscript_num = u"⁰¹²³⁴⁵⁶⁷⁸⁹" + subscript_num = "₀₁₂₃₄₅₆₇₈₉" + superscript_num = "⁰¹²³⁴⁵⁶⁷⁸⁹" unicode_formula = self.formula # start with original formula unicode_charge = self.text_charge # start with original text_charge # replace all numbers (0 - 9) by subscript numbers (for elemental frequencies) @@ -127,8 +130,8 @@ def unicode(self): for number in range(0, 10): unicode_formula = unicode_formula.replace(str(number), subscript_num[number]) unicode_charge = unicode_charge.replace(str(number), superscript_num[number]) - unicode_charge = unicode_charge.replace("+", u"⁺") - unicode_charge = unicode_charge.replace("-", u"⁻") + unicode_charge = unicode_charge.replace("+", "⁺") + unicode_charge = unicode_charge.replace("-", "⁻") return unicode_formula + unicode_charge diff --git a/tests/test_casregnum.py b/tests/test_casregnum.py index 642f07e..bbc76d6 100644 --- a/tests/test_casregnum.py +++ b/tests/test_casregnum.py @@ -1,4 +1,5 @@ import pytest + from chemformula import ChemFormula # pytest fixtures diff --git a/tests/test_general.py b/tests/test_general.py index 2629f55..395f6d7 100644 --- a/tests/test_general.py +++ b/tests/test_general.py @@ -1,6 +1,6 @@ import pytest -from chemformula import ChemFormula +from chemformula import ChemFormula # pytest fixtures diff --git a/tests/test_sorting.py b/tests/test_sorting.py index 11f419c..fc889c3 100644 --- a/tests/test_sorting.py +++ b/tests/test_sorting.py @@ -1,4 +1,5 @@ import pytest + from 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