| """
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| setup.py - Python package setup for Docking@HOME
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|
|
| Authors: OpenPeer AI, Riemann Computing Inc., Bleunomics, Andrew Magdy Kamal
|
| """
|
|
|
| from setuptools import setup, find_packages, Extension
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| from setuptools.command.build_ext import build_ext
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| import sys
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| import os
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|
|
|
|
| with open("README.md", "r", encoding="utf-8") as fh:
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| long_description = fh.read()
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|
|
|
|
| with open("requirements.txt", "r", encoding="utf-8") as fh:
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| requirements = [line.strip() for line in fh if line.strip() and not line.startswith("#")]
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|
|
| class CMakeExtension(Extension):
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| def __init__(self, name, sourcedir=""):
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| Extension.__init__(self, name, sources=[])
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| self.sourcedir = os.path.abspath(sourcedir)
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|
|
| class CMakeBuild(build_ext):
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| def run(self):
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| for ext in self.extensions:
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| self.build_extension(ext)
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|
|
| def build_extension(self, ext):
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|
|
| pass
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|
|
| setup(
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| name="docking-at-home",
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| version="1.0.0",
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| author="OpenPeer AI, Riemann Computing Inc., Bleunomics, Andrew Magdy Kamal",
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| author_email="contact@docking-at-home.org",
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| description="Distributed and Parallel Molecular Docking Platform",
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| long_description=long_description,
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| long_description_content_type="text/markdown",
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| url="https://huggingface.co/OpenPeerAI/DockingAtHOME",
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| project_urls={
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| "Bug Reports": "https://huggingface.co/OpenPeerAI/DockingAtHOME/discussions",
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| "Documentation": "https://huggingface.co/OpenPeerAI/DockingAtHOME",
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| "Source": "https://huggingface.co/OpenPeerAI/DockingAtHOME",
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| "HuggingFace": "https://huggingface.co/OpenPeerAI/DockingAtHOME",
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| },
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| packages=find_packages(where="python"),
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| package_dir={"": "python"},
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| classifiers=[
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| "Development Status :: 4 - Beta",
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| "Intended Audience :: Science/Research",
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| "Topic :: Scientific/Engineering :: Chemistry",
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| "Topic :: Scientific/Engineering :: Bio-Informatics",
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| "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
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| "Programming Language :: Python :: 3",
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| "Programming Language :: Python :: 3.8",
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| "Programming Language :: Python :: 3.9",
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| "Programming Language :: Python :: 3.10",
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| "Programming Language :: Python :: 3.11",
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| "Operating System :: OS Independent",
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| ],
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| python_requires=">=3.8",
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| install_requires=requirements,
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| extras_require={
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| "dev": [
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| "pytest>=7.4.0",
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| "pytest-cov>=4.1.0",
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| "black>=23.7.0",
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| "flake8>=6.1.0",
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| "mypy>=1.5.0",
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| "sphinx>=7.1.0",
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| ],
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| "gpu": [
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| "cupy>=12.0.0",
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| ],
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| },
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| entry_points={
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| "console_scripts": [
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| "docking-at-home=docking_at_home.cli:main",
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| ],
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| },
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| include_package_data=True,
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| zip_safe=False,
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| )
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|
|
