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pyproject.toml
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pyproject.toml
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[project]
name = "rascaline"
dynamic = ["version", "authors", "optional-dependencies"]
requires-python = ">=3.8"
readme = "README.rst"
license = {text = "BSD-3-Clause"}
description = "Computing representations for atomistic machine learning"
keywords = ["computational science", "machine learning", "molecular modeling", "atomistic representations"]
classifiers = [
"Development Status :: 4 - Beta",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: BSD License",
"Operating System :: POSIX",
"Operating System :: MacOS :: MacOS X",
"Operating System :: Microsoft :: Windows",
"Programming Language :: Python",
"Programming Language :: Python :: 3",
"Topic :: Scientific/Engineering",
"Topic :: Scientific/Engineering :: Bio-Informatics",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Physics",
"Topic :: Software Development :: Libraries",
"Topic :: Software Development :: Libraries :: Python Modules",
]
dependencies = [
"metatensor-core >=0.1.0,<0.2.0",
"wigners",
]
[project.urls]
homepage = "https://luthaf.fr/rascaline/latest/"
documentation = "https://luthaf.fr/rascaline/latest/"
repository = "https://github.com/Luthaf/rascaline"
# changelog = "TODO"
### ======================================================================== ###
[build-system]
requires = [
"setuptools >=61",
"wheel >=0.38",
"cmake",
]
build-backend = "setuptools.build_meta"
[tool.setuptools]
zip-safe = true
[tool.setuptools.packages.find]
where = ["python/rascaline"]
include = ["rascaline*"]
namespaces = false
### ======================================================================== ###
[tool.black]
extend-exclude = """
/python/rascaline/rascaline/_c_api\\.py
"""
[tool.isort]
profile = "black"
line_length = 88
indent = 4
include_trailing_comma = true
lines_after_imports = 2
known_first_party = ["rascaline", "save_data"]
### ======================================================================== ###
[tool.pytest.ini_options]
python_files = ["*.py"]
testpaths = ["python/rascaline/tests"]