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https://github.com/OpenFreeEnergy/openfe.git
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82 lines
2.2 KiB
TOML
82 lines
2.2 KiB
TOML
[build-system]
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build-backend = "setuptools.build_meta"
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requires = [
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"setuptools>=77.0.3",
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"setuptools-scm>=8",
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]
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[project]
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name = "openfe"
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description = ""
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readme = "README.md"
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license = "MIT"
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license-files = [ "LICENSE" ]
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authors = [ { name = "The OpenFE developers", email = "openfreeenergy@omsf.io" } ]
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requires-python = ">=3.11"
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classifiers = [
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"Development Status :: 5 - Production/Stable",
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"Intended Audience :: Science/Research",
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"Operating System :: POSIX",
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"Programming Language :: Python :: 3 :: Only",
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"Programming Language :: Python :: 3.11",
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"Programming Language :: Python :: 3.12",
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"Programming Language :: Python :: 3.13",
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"Programming Language :: Python :: 3.14",
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"Topic :: Scientific/Engineering :: Bio-Informatics",
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"Topic :: Scientific/Engineering :: Chemistry",
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]
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dynamic = [ "version" ]
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urls = { Homepage = "https://github.com/OpenFreeEnergy/openfe" }
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scripts.openfe = "openfecli.cli:main"
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[tool.setuptools]
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zip-safe = false
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include-package-data = true
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package-data.openfe = [ '"./src/openfe/tests/data/lomap_basic/toluene.mol2"' ]
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packages.find.where = [ "src" ]
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packages.find.namespaces = false
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[tool.setuptools_scm]
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fallback_version = "0.0.0"
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[tool.ruff]
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line-length = 100
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format.docstring-code-format = true
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# Enable Pyflakes (`F`) and a subset of the pycodestyle (`E`) codes by default.
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lint.select = [
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"E", # pycodestyle errors
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"F", # Pyflakes
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"I", # isort
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"W", # pycodestyle warnings
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# "C901" # mccabe complexity TODO: add this back in
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# "UP", # TODO: add this in
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]
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lint.ignore = [
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"E402", # module-level import not at top (conflicts w/ isort)
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"E501", # line length too long, resolve this for comments
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"F401", # unused imports (TODO: we should fix these)
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"F811",
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"F841",
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"UP03", # pyupgrade linting (TODO: we should fix these)
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]
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lint.isort.known-first-party = [ "openfe" ]
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[tool.mypy]
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files = "src/openfe" # TODO: add src/openfecli
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ignore_missing_imports = true
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warn_unused_ignores = true
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[tool.coverage]
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run.omit = [
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"src/*/tests/dev/*py",
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"src/*/tests/protocols/test_openmm_rfe_slow.py",
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"src/openfe/due.py",
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]
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report.exclude_lines = [
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"-no-cov",
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'if __name__ == "__main__"',
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"pragma: no cover",
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"pragma: no-cover",
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"raise NotImplementedError",
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]
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