from setuptools import setup, find_packages

from pathlib import Path

# see https://packaging.python.org/guides/single-sourcing-package-version/

version_dict = {}

with open(Path(__file__).parents[0] / "nequip/_version.py") as fp:

exec(fp.read(), version_dict)

version = version_dict["__version__"]

del version_dict

setup(

name="nequip",

version=version,

description="NequIP is an open-source code for building E(3)-equivariant interatomic potentials.",

download_url="https://github.com/mir-group/nequip",

author="Simon Batzner, Albert Musealian, Lixin Sun, Anders Johansson, Mario Geiger, Tess Smidt",

python_requires=">=3.7",

packages=find_packages(include=["nequip", "nequip.*"]),

entry_points={

# make the scripts available as command line scripts

"console_scripts": [

"nequip-train = nequip.scripts.train:main",

"nequip-evaluate = nequip.scripts.evaluate:main",

"nequip-benchmark = nequip.scripts.benchmark:main",

"nequip-deploy = nequip.scripts.deploy:main",

]

},

install_requires=[

"numpy",

"ase",

"tqdm",

"e3nn>=0.4.4,<0.6.0",

"pyyaml",

"contextlib2;python_version<'3.7'", # backport of nullcontext

'contextvars;python_version<"3.7"', # backport of contextvars for savenload

"typing_extensions;python_version<'3.8'", # backport of Final

"importlib_metadata;python_version<'3.10'", # backport of importlib

"torch-runstats>=0.2.0",

"torch-ema>=0.3.0",

],

zip_safe=True,

)