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pyproject.toml
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[build-system]
requires = ["setuptools>=61.0", "setuptools-scm>=8.0"]
build-backend = "setuptools.build_meta"
[project]
name = "qcmanybody"
dynamic = ["version"]
authors = [
{ name="Benjamin Pritchard", email="[email protected]" },
{ name="Lori A. Burns", email="[email protected]" },
]
description='QCManyBody'
readme = "README.md"
license = { file="LICENSE" }
requires-python = ">=3.8"
classifiers = [
"Programming Language :: Python :: 3",
"Intended Audience :: Science/Research",
"Operating System :: POSIX :: Linux",
"Operating System :: MacOS",
]
dependencies = [
"numpy",
"pydantic",
"qcelemental>=0.28.0,<0.70.0",
]
[project.optional-dependencies]
standard = [
# needed for continuous hi-lvl interface: `mbres = ManyBodyComputer.from_manybodyinput(mbin)`
"qcengine",
]
tests = [
"pytest",
"zstandard",
# qcengine & one of psi4, nwchem, cfour needed for hi-lvl interface testing
# qcengine & psi4 needed to regenerate test reference data
]
docs = [
"mkdocs",
"mkdocs-material",
"mkdocstrings[python]",
"tabulate",
]
dev = [
"pre-commit",
]
[tool.setuptools.package-data]
[project.urls]
homepage = "https://github.com/MolSSI/QCManyBody"
changelog = "https://github.com/MolSSI/QCManyBody/docs/changelog.md"
documentation = "https://molssi.github.io/QCManyBody/"
issues = "https://github.com/MolSSI/QCManyBody/issues"
[tool.black]
line-length = 120
exclude = '''.*test_.*'''
[tool.isort]
profile = "black"
line_length = 120
[tool.setuptools_scm]
[tool.versioningit.vcs]
default-tag = "0.0.99" # useful for CI/shallow clones
[tool.pytest.ini_options]
minversion = "7.0"
addopts = "--import-mode=importlib"
pythonpath = [
"tests",
]
testpaths = [
"tests",
]
markers = [
"addon: tests require external non-required software",
"qcengine: tests using QCEngine software; skip if unavailable",
"cfour: tests using CFOUR software; skip if unavailable",
"nwchem: tests using classic NWChem software; skip if unavailable",
"psi4: tests using Psi4 software; skip if unavailable",
"geometric: tests using GeomeTRIC software; skip if unavailable",
"geometric_genopt: tests using GeomeTRIC software with new additions; skip if unavailable",
"optking: tests using OptKing software; skip if unavailable",
"optking_genopt: tests using OptKing software with new additions; skip if unavailable",
]