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import os
from setuptools import find_namespace_packages, setup
readme_path = os.path.join(os.path.dirname(__file__), "..", "README.md")
if os.path.exists(readme_path):
with open(readme_path) as f:
long_description = f.read()
else:
long_description = "Core Emmet Library"
setup(
name="emmet-core",
use_scm_version={"root": "..", "relative_to": __file__},
setup_requires=["setuptools_scm"],
description="Core Emmet Library",
author="The Materials Project",
author_email="feedback@materialsproject.org",
long_description=long_description,
long_description_content_type="text/markdown",
url="https://github.com/materialsproject/emmet",
packages=find_namespace_packages(include=["emmet.*"]),
package_data={
"emmet.core.vasp.calc_types": ["*.yaml"],
"emmet.core.qchem.calc_types": ["*.yaml"],
"emmet.core.subtrates": ["*.json"],
},
include_package_data=True,
install_requires=[
"numpy<2",
"pymatgen",
"monty>=2024.2.2",
"pydantic>=2.0",
"pydantic-settings>=2.0",
"pybtex~=0.24",
"typing-extensions>=3.7",
],
extras_require={
"all": [
"matcalc>=0.0.4",
"seekpath>=2.0.1",
"robocrys>=0.2.8",
"pymatgen-analysis-defects>=2024.7.18",
"pymatgen-analysis-diffusion>=2024.7.15",
"pymatgen-analysis-alloys>=0.0.6",
"solvation-analysis>=0.4.1",
"MDAnalysis>=2.7.0",
],
"ml": ["chgnet", "matgl", "dgl<=2.1"],
"test": [
"pre-commit",
"pytest",
"pytest-cov",
"pycodestyle",
"pydocstyle",
"flake8",
"mypy",
"mypy-extensions",
"types-setuptools",
"types-requests",
"wincertstore",
"custodian",
],
"docs": [
"mkdocs",
"mkdocs-material<8.3",
"mkdocs-material-extensions",
"mkdocs-minify-plugin",
"mkdocstrings",
"mkdocs-awesome-pages-plugin",
"mkdocs-markdownextradata-plugin",
"mkdocstrings[python]",
"livereload",
"jinja2",
],
},
python_requires=">=3.9",
license="modified BSD",
zip_safe=False,
)
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