pyDFTD3/pyproject.toml at master · patonlab/pyDFTD3 · GitHub

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[build-system]
requires = ["setuptools>=64"]
build-backend = "setuptools.backends._legacy:_Backend"

[project]
name = "pyDFTD3"
version = "1.0.0"
description = "Python version of Grimme's D3-dispersion correction"
readme = "README.md"
license = "MIT"
requires-python = ">=3.8"
authors = [
    {name = "Rob Paton"},
    {name = "Kelvin Jackson"},
]
dependencies = [
    "cclib",
]

[project.optional-dependencies]
test = ["pytest"]
ase = ["ase"]
dev = ["pytest", "ruff"]

[project.scripts]
pydftd3 = "dftd3.dftd3:main"

[tool.ruff]
line-length = 120

[tool.ruff.lint]
select = ["E", "F", "W", "I"]

[tool.ruff.lint.per-file-ignores]
# Legacy Grimme data arrays use tabs; reformatting would create a huge diff for no benefit
"dftd3/pars.py" = ["W191", "E101"]

[tool.pytest.ini_options]
testpaths = ["tests"]