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

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[build-system]
requires = ["setuptools>=64"]
build-backend = "setuptools.build_meta"

[project]
name = "dbstep"
dynamic = ["version"]
description = "DFT-Based Steric Parameters"
readme = "README.md"
license = "MIT"
requires-python = ">=3.9"
authors = [
    { name = "Guilian Luchini" },
    { name = "Toby Patterson" },
    { name = "Robert Paton", email = "patonlab@colostate.edu" },
]
keywords = ["compchem", "steric", "sterimol", "informatics"]
classifiers = [
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Programming Language :: Python :: 3.13",
    "Intended Audience :: Science/Research",
    "Topic :: Scientific/Engineering :: Chemistry",
]
dependencies = [
    "numpy",
    "scipy",
    "cclib",
]

[project.optional-dependencies]
graph2d = ["rdkit", "pandas"]
dev = ["pytest", "ruff", "pre-commit"]
test = ["pytest"]

[project.urls]
Homepage = "https://github.com/patonlab/DBSTEP"
Repository = "https://github.com/patonlab/DBSTEP"
Issues = "https://github.com/patonlab/DBSTEP/issues"

[project.scripts]
dbstep = "dbstep.Dbstep:main"

[tool.setuptools]
packages = ["dbstep"]

[tool.setuptools.dynamic]
version = { attr = "dbstep.__version__" }

[tool.setuptools.package-data]
dbstep = ["data/*.xyz"]

# ── Ruff ─────────────────────────────────────────────────────────────
[tool.ruff]
line-length = 200
target-version = "py39"

[tool.ruff.lint]
select = ["E", "F", "W", "UP", "B"]
ignore = [
    "W191", "W2", "W3",                        # tabs, trailing whitespace, blank lines
    "E101", "E111", "E114", "E117",            # indentation
    "E501",                                    # line length
    "E2",                                      # all whitespace rules
    "E3",                                      # blank line rules
    "E401",                                    # multiple imports on one line
    "E402",                                    # module-level import order
    "E7",                                      # statement rules
    "B006", "B007",                            # mutable default, unused loop var
    "UP010",                                   # unnecessary __future__ imports
    "UP031", "UP032",                          # %-format and .format() → f-string
]

[tool.ruff.lint.per-file-ignores]
# TODO: remove these per-file-ignores as code gets cleaned up
"dbstep/*.py" = ["F401", "F841", "UP015", "UP030", "B904"]
"examples/**" = ["F401", "F841"]
"tests/**" = ["F841"]

[tool.ruff.lint.isort]
known-first-party = ["dbstep"]

[tool.ruff.format]
indent-style = "tab"

# ── Pytest ───────────────────────────────────────────────────────────
[tool.pytest.ini_options]
testpaths = ["tests"]
addopts = "-v"

[dependency-groups]
dev = [
    "matplotlib>=3.9.4",
]