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[build-system]
requires = [
"setuptools",
"versioneer[toml]",
"wheel",
"numpy~=2.0",
"Cython>=3.0.0",
]
[tool.versioneer]
VCS = "git"
style = "pep440"
versionfile_source = "mdtraj/_version.py"
versionfile_build = "mdtraj/_version.py"
tag_prefix = ""
[tool.ruff]
line-length=119
extend-exclude = ["mdtraj/_version.py"]
[tool.ruff.lint]
select = [
"F",
"I",
"E",
"W",
"UP",
"NPY",
]
[tool.ruff.lint.per-file-ignores]
# Would really, really like to get rid of F403, though F401 is okay
"__init__.py" = ["F401", "F403"]
"*" = ["UP031", "NPY002"]
"mdtraj/geometry/__init__.py" = ["F403", "F405"]
"mdtraj/core/trajectory.py" = ["F401"]
"mdtraj/utils/unit/**" = ["F403", "F405"]
[tool.pytest.ini_options]
testpaths = [
"tests",
"examples",
]
addopts = "-v -ra"
filterwarnings = [
"ignore:.*Function restrict_atoms is deprecated;.*:DeprecationWarning",
"ignore:.*Using or importing the ABCs from 'collections' instead of.*:DeprecationWarning",
"ignore:.*The 'netCDF4' Python package.*:UserWarning",
"ignore:.*top= kwargs ignored since this file parser does not support it.*:UserWarning",
"ignore:.*object name is a Python keyword.*:tables.NaturalNameWarning",
"ignore:.*Casting *:mdtraj.utils.validation.TypeCastPerformanceWarning",
"ignore:.*Unlikely unit cell *:UserWarning",
]
[tool.coverage.run]
omit = [
"*test_*.py",
"*testing/*.py",
]
[tool.coverage.report]
exclude_lines = [
"pragma: no cover",
"if TYPE_CHECKING:",
"raise NotImplementedError",
"@overload",
]
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