pyproject.toml

[build-system]
requires = ["setuptools>=61.0", "setuptools_scm>=8", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "smee"
description = "Differentiably compute energies of molecules using SMIRNOFF force fields."
authors = [ {name = "Simon Boothroyd"} ]
license = { text = "MIT" }
dynamic = ["version"]
readme = "README.md"
requires-python = ">=3.10"
classifiers = ["Programming Language :: Python :: 3"]

[tool.setuptools.packages.find]
include = ["smee*"]

[tool.setuptools_scm]

[tool.ruff]
extend-include = ["*.ipynb"]

[tool.ruff.lint]
ignore = ["C901","E402","E501"]
select = ["B","C","E","F","W","B9"]

[tool.ruff.lint.pydocstyle]
convention = "google"

[tool.coverage.run]
omit = ["**/tests/*", "smee/mm/_fe.py"]

[tool.coverage.report]
exclude_lines = [
    "@overload",
    "pragma: no cover",
    "raise NotImplementedError",
    "if __name__ = .__main__.:",
    "if TYPE_CHECKING:",
    "if typing.TYPE_CHECKING:",
]

[tool.pytest.ini_options]
markers = [
    "fe: run free energy regression tests",
]
addopts = "-m 'not fe'"