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pyproject.toml
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pyproject.toml
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[build-system]
build-backend = "setuptools.build_meta"
requires = ["setuptools >= 60", "setuptools-scm>=8.0", "wheel"]
[project]
classifiers = [
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Development Status :: 4 - Beta",
"Intended Audience :: Science/Research",
"Intended Audience :: Information Technology",
"Operating System :: OS Independent",
"Topic :: Other/Nonlisted Topic",
"Topic :: Scientific/Engineering",
]
authors = [{name = "Jimmy-Xuan Shen", email = "[email protected]"}]
dependencies = [
'pymatgen>=2023.9.21',
]
description = "Tools for re-griding periodic volumetric quantum chemistry data for machine-learning purposes."
dynamic = ["version"]
keywords = ["machine-learning", "dft", "vasp", "volumetric", "pymatgen"]
license = {text = "modified BSD"}
name = "mp-pyrho"
readme = "README.md"
requires-python = ">=3.9"
[tool.setuptools_scm]
[project.optional-dependencies]
dev = ["pre-commit==3.6.2"]
docs = [
"numpydoc==1.6.0",
"sphinx==7.2.6",
"furo==2024.1.29",
"m2r2==v0.3.3.post2",
"ipython==8.4.0",
"nbsphinx==0.8.9",
"nbsphinx-link==1.3.0",
"sphinx-autodoc-typehints==2.0.0",
"sphinx-autoapi==3.0.0",
]
tests = [
"pytest>=7.1.2",
"pytest-cov>=3.0.0",
"hypothesis>=6.98.10",
]
[project.urls]
homepage = "https://materialsproject.github.io/pyrho/"
repository = "https://materialsproject.github.io/pyrho"
[tool.ruff]
src = ["src",]
extend-exclude = ["docs", "tests"]
line-length = 88
indent-width = 4
[tool.ruff.lint]
ignore = ["E203", "E501", "F401", "SLF001"]
select = [
"A001",
"A002",
"B018",
"D",
"E",
"F",
"I001",
"PLE",
"PLW",
# "ERA001",
"RUF",
"D409",
"TCH",
"TID251",
"T20",
"UP032",
"W605",
]
[tool.ruff.format]
# Like Black, use double quotes for strings.
quote-style = "double"
# Like Black, indent with spaces, rather than tabs.
indent-style = "space"
# Like Black, respect magic trailing commas.
skip-magic-trailing-comma = false
# Like Black, automatically detect the appropriate line ending.
line-ending = "auto"
[tool.ruff.lint.pydocstyle]
convention = "numpy"
[tool.mypy]
ignore_missing_imports = true
no_strict_optional = true
[tool.pytest.ini_options]
filterwarnings = [
"ignore:.*POTCAR.*:UserWarning",
"ignore:.*magmom.*:UserWarning",
"ignore:.*is not gzipped.*:UserWarning",
"ignore:.*input structure.*:UserWarning",
"ignore::DeprecationWarning",
]
[tool.coverage.run]
branch = true
include = ["src/*"]
parallel = true
[tool.coverage.paths]
source = ["src/"]
[tool.coverage.report]
exclude_lines = [
'^\s*assert False(,|$)',
'if typing.TYPE_CHECKING:',
'^\s*@overload( |$)',
]
show_missing = true
skip_covered = true