openfe/pyproject.toml at main · OpenFreeEnergy/openfe · GitHub

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

[project]
name = "openfe"
description = ""
readme = "README.md"
license = "MIT"
license-files = [ "LICENSE" ]
authors = [ { name = "The OpenFE developers", email = "openfreeenergy@omsf.io" } ]
requires-python = ">=3.11"
classifiers = [
  "Development Status :: 5 - Production/Stable",
  "Intended Audience :: Science/Research",
  "Operating System :: POSIX",
  "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",
  "Topic :: Scientific/Engineering :: Bio-Informatics",
  "Topic :: Scientific/Engineering :: Chemistry",
]
dynamic = [ "version" ]
urls = { Homepage = "https://github.com/OpenFreeEnergy/openfe" }
scripts.openfe = "openfecli.cli:main"

[tool.setuptools]
zip-safe = false
include-package-data = true
package-data.openfe = [ '"./src/openfe/tests/data/lomap_basic/toluene.mol2"' ]
packages.find.where = [ "src" ]
packages.find.namespaces = false

[tool.setuptools_scm]
fallback_version = "0.0.0"

[tool.ruff]
line-length = 100
format.docstring-code-format = true
# Enable Pyflakes (`F`) and a subset of the pycodestyle (`E`)  codes by default.
lint.select = [
  "E", # pycodestyle errors
  "F", # Pyflakes
  "I", # isort
  "W", # pycodestyle warnings
  # "C901"  # mccabe complexity  TODO: add this back in
  # "UP", # TODO: add this in
]
lint.ignore = [
  "E402", # module-level import not at top (conflicts w/ isort)
  "E501", # line length too long, resolve this for comments
  "F401", # unused imports (TODO: we should fix these)
  "F811",
  "F841",
  "UP03", # pyupgrade linting (TODO: we should fix these)
]
lint.isort.known-first-party = [ "openfe" ]

[tool.mypy]
files = "src/openfe"  # TODO: add src/openfecli
ignore_missing_imports = true
warn_unused_ignores = true

[tool.coverage]
run.omit = [
  "src/*/tests/dev/*py",
  "src/*/tests/protocols/test_openmm_rfe_slow.py",
  "src/openfe/due.py",
]
report.exclude_lines = [
  "-no-cov",
  'if __name__ == "__main__"',
  "pragma: no cover",
  "pragma: no-cover",
  "raise NotImplementedError",
]