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setup.py
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setup.py
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from setuptools import setup
from setuptools import find_packages
with open("README.md", "r") as fh:
long_description = fh.read()
setup(
name="pyNNsMD",
version="2.0.0",
author="Patrick Reiser",
author_email="[email protected]",
description="Neural Network for learning potential energy surface for molecular dynamics.",
long_description=long_description,
long_description_content_type="text/markdown",
url="",
install_requires=['numpy', "scikit-learn", "matplotlib", "kgcnn"],
extras_require={
"tf": ["tensorflow>=2.3.0"],
"tf_gpu": ["tensorflow-gpu>=2.3.0"],
},
packages=find_packages(),
include_package_data=True,
package_data={"pyNNsMD": ["*.json", "*.yaml"]},
classifiers=[
"Programming Language :: Python :: 3",
"Operating System :: OS Independent",
"Intended Audience :: Science/Research",
"Topic :: Scientific/Engineering :: Information Analysis",
"Topic :: Scientific/Engineering :: Physics",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Software Development :: Libraries :: Python Modules"
],
keywords=["materials", "science", "machine", "learning", "deep", "dynamics", "molecular", "potential"]
)