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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["setuptools", "setuptools-scm"]
build-backend = "setuptools.build_meta"
[project]
name = "bbprepared"
maintainers = [
{ name = "Andrew Tarzia", email = "andrew.tarzia@gmail.com" },
]
dependencies = [
"rdkit",
"stk",
"stko",
]
requires-python = ">=3.11"
dynamic = ["version"]
readme = "README.rst"
[project.optional-dependencies]
dev = [
"ruff",
"mypy",
"pip-tools",
# TODO: Remove pin when https://github.com/TvoroG/pytest-lazy-fixture/issues/65 is resolved.
# pytest-lazy-fixture 0.6.0 is incompatible with pytest 8.0.0
"pytest<8",
"pytest-benchmark",
"pytest-datadir",
"pytest-lazy-fixture",
"pytest-cov",
"twine",
"sphinx",
"sphinx-copybutton",
"build",
"furo",
"moldoc",
]
[project.urls]
github = "https://github.com/andrewtarzia/bbprepared"
documentation = "https://bbprepared.readthedocs.io"
[tool.setuptools_scm]
write_to = "src/bbprep/_version.py"
[tool.setuptools.packages.find]
where = [
# list of folders that contain the packages (["."] by default)
"src",
]
[tool.ruff]
line-length = 79
[tool.ruff.lint]
select = ["ALL"]
ignore = ["ANN401", "COM812", "ISC001"]
[tool.ruff.lint.pydocstyle]
convention = "google"
[tool.ruff.lint.per-file-ignores]
"examples/**/*.py" = [
"INP001",
"D100",
]
[tool.ruff.lint.extend-per-file-ignores]
"tests/**/*.py" = [
# at least this three should be fine in tests:
"S101", # asserts allowed in tests...
"ARG", # Unused function args -> fixtures nevertheless are functionally relevant...
"FBT", # Don't care about booleans as positional arguments in tests, e.g. via @pytest.mark.parametrize()
# The below are debateable
"PLR2004", # Magic value used in comparison, ...
"S311", # Standard pseudo-random generators are not suitable for cryptographic purposes
"D100",
"D103",
"D104",
"D107",
"PLR0913",
]
"docs/source/conf.py" = ["D100", "INP001"]
[tool.pytest.ini_options]
testpaths = [
"tests",
]
python_files = [
"test_*.py",
"*_test.py",
]
python_functions = [
"test_*",
]
[tool.mypy]
show_error_codes = true
implicit_optional = false
warn_no_return = true
strict_optional = true
disallow_untyped_defs = true
disallow_incomplete_defs = true
check_untyped_defs = true
disallow_untyped_decorators = true
warn_unreachable = true
disallow_any_generics = true
[[tool.mypy.overrides]]
module = [
"rdkit.*",
"stko.*",
]
ignore_missing_imports = true