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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["setuptools", "wheel", "pybind11~=2.11.1"]
build-backend = "setuptools.build_meta"
[project]
name = 'matid'
version = '2.1.4'
description = 'MatID is a Python package for identifying and analyzing atomistic systems based on their structure.'
readme = "README.md"
authors = [{ name = "Lauri Himanen" }]
license = { file = "LICENSE" }
requires-python = ">=3.8"
dependencies = [
"numpy<2.0.0",
"ase",
"spglib>=1.15.0",
"scikit-learn",
"networkx>=2.4",
]
classifiers = [
"Development Status :: 5 - Production/Stable",
"Intended Audience :: Developers",
"Topic :: Scientific/Engineering :: Physics",
"License :: OSI Approved :: Apache Software License",
"Programming Language :: Python",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3 :: Only",
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
]
keywords = ['atoms', 'structure', 'materials', 'science', 'crystal', 'symmetry']
[project.urls]
Documentation = 'https://nomad-coe.github.io/matid/'
Source = "https://github.com/nomad-coe/matid"
[project.optional-dependencies]
dev = [
"coverage",
"pytest",
"ruff",
"pydoc-markdown",
"genbadge[coverage]",
]
[tool.setuptools.packages.find]
include = ["matid*"]
exclude = ["tests*"]
[tool.ruff]
include = ["matid/*.py", "tests/*.py"]
# Same as Black.
line-length = 88
indent-width = 4
[tool.ruff.lint]
select = [
"E", # pycodestyle
"W", # pycodestyle
"PL", # pylint
]
ignore = [
"E501", # Line too long ({width} > {limit} characters)
"E701", # Multiple statements on one line (colon)
"E731", # Do not assign a lambda expression, use a def
"E402", # Module level import not at top of file
"W605", # Invalid escape sequence
"PLR0911", # Too many return statements
"PLR0912", # Too many branches
"PLR0913", # Too many arguments in function definition
"PLR0915", # Too many statements
"PLR2004", # Magic value used instead of constant
"PLW0603", # Using the global statement
"PLW2901", # redefined-loop-name
"PLR1714", # consider-using-in
"PLR5501", # else-if-used
]
fixable = ["ALL"]
[tool.ruff.format]
# 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"