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pyproject.toml
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[build-system]
requires = ["pybind11", "scikit-build-core>=0.10"]
build-backend = "scikit_build_core.build"
[project]
name = "libmpi4pyscf"
version = "0.1.0"
authors = [
{ name = "Christopher Hillenbrand", email = "[email protected]" },
]
description = "C++ backend for mpi4pyscf"
readme = "README.md"
requires-python = ">=3.9"
classifiers = [
"Development Status :: 1 - Planning",
"Intended Audience :: Science/Research",
"Intended Audience :: Developers",
"License :: OSI Approved :: Apache Software License",
"Operating System :: OS Independent",
"Programming Language :: Python",
"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",
"Programming Language :: Python :: 3.13",
"Topic :: Scientific/Engineering",
"Typing :: Typed",
]
dependencies = ["mpi4py", "pyscf"]
[project.optional-dependencies]
test = [
"pytest >=6",
"pytest-cov >=3",
]
dev = [
"pytest >=6",
"pytest-cov >=3",
]
docs = [
"sphinx>=7.0",
"myst_parser>=0.13",
"sphinx_copybutton",
"sphinx_autodoc_typehints",
"furo>=2023.08.17",
]
[project.urls]
Homepage = "https://github.com/chillenb/libmpi4pyscf"
"Bug Tracker" = "https://github.com/chillenb/libmpi4pyscf/issues"
Discussions = "https://github.com/chillenb/libmpi4pyscf/discussions"
Changelog = "https://github.com/chillenb/libmpi4pyscf/releases"
[tool.scikit-build]
minimum-version = "build-system.requires"
build-dir = "build/{wheel_tag}"
[tool.uv]
dev-dependencies = [
"libmpi4pyscf[test]",
]
[tool.cibuildwheel]
test-command = "pytest {project}/tests"
test-extras = ["test"]
[tool.pytest.ini_options]
minversion = "6.0"
addopts = ["-ra", "--showlocals", "--strict-markers", "--strict-config"]
xfail_strict = true
filterwarnings = [
"error",
]
log_cli_level = "INFO"
testpaths = [
"tests",
]
[tool.coverage]
run.source = ["libmpi4pyscf"]
report.exclude_also = [
'\.\.\.',
'if typing.TYPE_CHECKING:',
]
[tool.pylint]
py-version = "3.9"
ignore-paths = [".*/_version.py"]
extension-pkg-allow-list = ["libmpi4pyscf._core"]
reports.output-format = "colorized"
similarities.ignore-imports = "yes"
messages_control.disable = [
"design",
"fixme",
"line-too-long",
"missing-module-docstring",
"missing-function-docstring",
"wrong-import-position",
]