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[project]
name = "cclib"
version = "1.8.1"
description = "parsers and algorithms for computational chemistry"
readme = "README.md"
authors = [
{name = "cclib development team", email = "cclib@googlegroups.com"}
]
maintainers = [
{name = "cclib development team", email = "cclib@googlegroups.com"}
]
license = {file = "LICENSE"}
classifiers = [
"Development Status :: 5 - Production/Stable",
"Environment :: Console",
"Intended Audience :: Science/Research",
"Intended Audience :: Developers",
"License :: OSI Approved :: BSD License",
"Natural Language :: English",
"Operating System :: OS Independent",
"Programming Language :: Python",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Software Development :: Libraries :: Python Modules",
]
requires-python = ">=3.7"
dependencies = [
"numpy",
"packaging>=19.0",
"periodictable",
"scipy>=1.2.0",
]
[project.urls]
"Bug Tracker" = "https://github.com/cclib/cclib/issues"
Changelog = "https://github.com/cclib/cclib/blob/master/doc/sphinx/changelog.rst"
Documentation = "http://cclib.github.io/"
Homepage = "https://github.com/cclib/cclib"
[project.scripts]
ccframe = "cclib.scripts.ccframe:main"
ccget = "cclib.scripts.ccget:ccget"
ccwrite = "cclib.scripts.ccwrite:main"
cda = "cclib.scripts.cda:main"
[project.optional-dependencies]
bridges = [
"ase>=3.21",
"biopython",
"openbabel",
"pandas",
"pyscf",
"qc-iodata>=1.0.0a2",
]
docs = [
"sphinx",
"sphinx_rtd_theme",
]
test = [
"pytest",
"coverage",
"pytest-cov",
]
dev = ["cclib[bridges,docs,test]"]
all = ["cclib[bridges]"]
[build-system]
requires = ["setuptools >= 61.0"]
build-backend = "setuptools.build_meta"
[tool.setuptools]
zip-safe = false
[tool.setuptools.package-dir]
cclib = "cclib"
[tool.isort]
profile = "black"
line_length = 100
# default is FUTURE,STDLIB,THIRDPARTY,FIRSTPARTY,LOCALFOLDER
# Placing third-party imports at the end makes their inclusion more obvious
sections = ["FUTURE", "STDLIB", "FIRSTPARTY", "THIRDPARTY", "LOCALFOLDER"]
[tool.ruff]
line-length = 100
src = ["cclib"]
[tool.ruff.format]
skip-magic-trailing-comma = true
[tool.ruff.lint]
select = []
[tool.ruff.lint.isort]
lines-after-imports = 2
section-order = ["future", "standard-library", "first-party", "third-party", "local-folder"]
[tool.ruff.per-file-ignores]
"test/test*.py" = [
"PLR2004", # magic value comparison
"S101", # use of assert detected
"TCH002", # third party import (for pytest)
]
[tool.mypy]
warn_redundant_casts = true
warn_return_any = true
warn_unreachable = true
scripts_are_modules = true
warn_unused_configs = true
# Disallow dynamic typing
# disallow_any_unimported = true
# disallow_any_expr = true
# disallow_any_decorated = true
# disallow_any_explicit = true
# disallow_any_generics = true
# disallow_subclassing_any = true
# Untyped definitions and calls
disallow_untyped_calls = true
disallow_untyped_defs = true
disallow_incomplete_defs = true
# check_untyped_defs = true
disallow_untyped_decorators = true
# None and optional handling
# Configuring warnings
warn_unused_ignores = true
#warn_return_any = true
#warn_unreachable = true
# Miscellaneous
#warn_unused_configs = true
[[tool.mypy.overrides]]
module = [
"Bio.PDB.Atom",
"Bio.PDB.Superimposer",
"PyQuante.CGBF",
"PyQuante.Molecule",
"PyQuante.hartree_fock",
"ase",
"ase.calculators.calculator",
"ase.calculators.emt",
"ase.io.trajectory",
"h5py",
"horton",
"horton.io.iodata",
"iodata",
"iodata.api",
"iodata.orbitals",
"openbabel",
"openbabel.pybel",
"periodictable",
"psi4",
"psi4.core",
"pybel",
"pyquante2",
"pyscf",
"pyvtk",
"pyvtk.DataSetAttr",
"scipy",
"scipy.constants",
"scipy.spatial",
"scipy.spatial.transform",
"skip",
"test_data",
"common",
]
ignore_missing_imports = true
|
