pyproject.toml

[build-system]
build-backend = "setuptools.build_meta"
requires = [
  "setuptools>=77.0.3",
  "setuptools-scm>=8",
]

[project]
name = "kartograf"
description = "Kartograf is a package for geometrically mapping atoms of two molecules."
readme = "README.md"
license = "MIT"
license-files = [ "LICENSE" ]
authors = [ { name = "The OpenFE developers", email = "openfe@omsf.io" } ]
requires-python = ">=3.11"
classifiers = [
  "Operating System :: OS Independent",
  "Programming Language :: Python :: 3 :: Only",
  "Programming Language :: Python :: 3.11",
  "Programming Language :: Python :: 3.12",
  "Programming Language :: Python :: 3.13",
  "Programming Language :: Python :: 3.14",
]
dynamic = [ "version" ]
dependencies = []
urls."Homepage" = "https://github.com/OpenFreeEnergy/kartograf"

[tool.setuptools]
include-package-data = true
package-data.kartograf = [ "tests/data/*.pdb", "tests/data/*.sdf" ]
packages.find.where = [ "src" ]

[tool.setuptools_scm]
fallback_version = "0.0.0"

[tool.ruff]
target-version = "py311"
line-length = 120
src = [ "src" ]
# I've added all the linters that ruff supports as of 0.14.11
# If it doesn't exist in the package (for example async) it is not enabled
# I wanted to include it so that if there is a PR that adds async, we can
# easily turn on the linter
# For linters that exist and we want to use, but don't want to fix now, I've added them and then
# excluded the rule(s) that we don't want to fix now, but would be good future TODO
# TODO add more linters!
lint.select = [
  # "AIR",  # airflow https://pypi.org/project/apache-airflow/
  # "FAST", # FastAPI https://pypi.org/project/fastapi/
  "ANN",  # type annotations  https://pypi.org/project/flake8-annotations/
  "E",    # pycodestyle errors
  "ERA",  # find commented-out code https://pypi.org/project/eradicate/
  "F",    # Pyflakes
  "FURB", # A tool for refurbishing and modernizing Python codebases https://github.com/dosisod/refurb
  "I",    # isort
  # "C901",  # mccabe complexity  TODO: add this back in
  "PERF", # performance linting https://github.com/tonybaloney/perflint
  "S",    # security related lint https://pypi.org/project/flake8-bandit/
  "UP",   # pyupgrade
  "W",    # pycodestyle warnings
  "YTT",  # detect issues using sys to check python version https://pypi.org/project/flake8-2020/
]
lint.ignore = [
  "ANN001", # TODO Missing type annotation for function argument {name}
  "ANN002", # TODO Missing type annotation for *{name}
  "ANN003", # TODO Missing type annotation for **{name}
  "ANN201", # TODO Missing return type annotation for public function {name}
  "ANN202", # TODO Missing return type annotation for private function {name}
  "ANN206", # TODO Missing return type annotation for classmethod {name}
  "E501",   # line too long, if the formatter can't fix it then it can be okay
]
# ignore "unused import" error for all __init__.py files
lint.per-file-ignores."__init__.py" = [ "E401" ]
# ignore securty issues in tests
lint.per-file-ignores."src/kartograf/tests/*" = [ "S" ]
lint.isort.combine-as-imports = true
lint.isort.force-wrap-aliases = true
lint.isort.known-first-party = [ "kartograf" ]