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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["setuptools>=65.0", "setuptools_scm[toml]>=7.1.0"]
build-backend = "setuptools.build_meta"
[project]
name = "qc-iodata"
authors = [
{ name="HORTON-ChemTools Dev Team", email="[email protected]" },
]
description = "Python Input and Output Library for Quantum Chemistry"
readme = "README.md"
license = {file = "LICENSE.txt"}
requires-python = ">=3.9"
classifiers = [
"Development Status :: 3 - Alpha",
"Environment :: Console",
"Intended Audience :: Education",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)",
"Operating System :: POSIX :: Linux",
"Operating System :: MacOS",
"Operating System :: Microsoft :: Windows",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3 :: Only",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
"Topic :: File Formats",
"Topic :: Scientific/Engineering :: Physics",
"Topic :: Scientific/Engineering :: Chemistry",
]
dependencies = [
# Ensure changes to these dependencies are reflected
# in .github/workflows/pytest.yaml and docs/install.rst
"numpy>=1.22",
"scipy>=1.11.1",
"attrs>=21.3.0",
]
dynamic = ["version"]
[project.optional-dependencies]
dev = [
"furo",
"intersphinx-registry",
"packaging",
"pre-commit",
"pytest",
"pytest-cov",
"pytest-timeout",
"pytest-xdist",
"setuptools_scm",
"sphinx",
"sphinx_autodoc_typehints",
"sphinx-copybutton",
"sympy",
]
[project.urls]
Documentation = "https://iodata.readthedocs.io/en/latest/"
Issues = "https://github.com/theochem/iodata/issues/"
Source = "https://github.com/theochem/iodata/"
[project.scripts]
iodata-convert = "iodata.__main__:main"
[tool.pytest.ini_options]
addopts = "-n auto -W error --strict-markers"
markers = ["slow: marks tests as slow (deselect with '-m \"not slow\"')"]
[tool.setuptools]
packages = ["iodata"]
[tool.setuptools_scm]
write_to = "iodata/_version.py"
version_scheme = "post-release"
local_scheme = "no-local-version"
[tool.ruff]
line-length = 100
target-version = "py39"
[tool.ruff.lint]
select = [
"A", "B", "BLE", "C4", "E", "EXE", "F", "I", "ICN", "ISC", "N", "NPY", "PERF", "PIE",
"PL", "PT", "PYI", "RET", "RSE", "RUF", "SIM", "SLF", "TRY", "UP", "W"
]
ignore = [
"ISC001", # https://docs.astral.sh/ruff/rules/single-line-implicit-string-concatenation/
"PLR0904", # https://docs.astral.sh/ruff/rules/too-many-public-methods/
"PLR0911", # https://docs.astral.sh/ruff/rules/too-many-return-statements/
"PLR0912", # https://docs.astral.sh/ruff/rules/too-many-branches/
"PLR0913", # https://docs.astral.sh/ruff/rules/too-many-arguments/
"PLR0914", # https://docs.astral.sh/ruff/rules/too-many-locals/
"PLR0915", # https://docs.astral.sh/ruff/rules/too-many-statements/
"PLR0916", # https://docs.astral.sh/ruff/rules/too-many-boolean-expressions/
"PLR0917", # https://docs.astral.sh/ruff/rules/too-many-positional/
"PLR2004", # https://docs.astral.sh/ruff/rules/magic-value-comparison/
"PT011", # https://docs.astral.sh/ruff/rules/pytest-raises-too-broad/
"TRY003", # https://docs.astral.sh/ruff/rules/raise-vanilla-args/
]