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setup.py
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setup.py
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import os
from setuptools import setup, find_packages
from subprocess import call
# Test for openbabel/rdkit conda installs
try:
from openbabel import openbabel
except ImportError:
raise ModuleNotFoundError("openbabel not found, install openbabel via conda-forge.")
try:
import rdkit
except ImportError:
raise ModuleNotFoundError("rdkit not found, install openbabel via conda-forge.")
# Get PATH for external software and write in .bashrc
#HOME_DIR = os.environ.get('HOME')
# PACKMOL
#if os.getenv('PACKMOL_EXEC') is None:
# print("Enter PATH for PACKMOL executable: ")
# print("For example '/home/opt/packmol/packmol'")
# packmol_exec = input("")
# call("echo \# PACKMOL_PSP >> {}".format(os.path.join(HOME_DIR,'.bashrc')),shell=True)
# call("echo export PACKMOL_EXEC={} >> {}".format(packmol_exec,os.path.join(HOME_DIR,'.bashrc')),shell=True)
# ORCA
#if os.getenv('ORCA_EXEC') is None:
# print("Enter PATH for ORCA executable: ")
# print("For example '/home/opt/orca_4_2/orca'")
# orca_exec = input("")
# call("echo \# ORCA_PSP >> {}".format(os.path.join(HOME_DIR,'.bashrc')),shell=True)
# call("echo export ORCA_EXEC={} >> {}".format(orca_exec,os.path.join(HOME_DIR,'.bashrc')),shell=True)
# OPENMPI
#if os.getenv('OPENMPI_bin') is None:
# print("Enter PATH for OPENMPI: ")
# print("For example '/home/opt/openmpi-316'")
# openmpi_path = input("")
# call("echo \# OPENMPI_PSP >> {}".format(os.path.join(HOME_DIR,'.bashrc')),shell=True)
# call("echo export OPENMPI_bin={} >> {}".format(os.path.join(openmpi_path,'bin'),os.path.join(HOME_DIR,'.bashrc')),shell=True)
# call("echo export OPENMPI_lib={} >> {}".format(os.path.join(openmpi_path,'lib'),os.path.join(HOME_DIR,'.bashrc')),shell=True)
# Read the contents of your README file
PACKAGE_DIR = os.path.abspath(os.path.dirname(__file__))
with open(os.path.join(PACKAGE_DIR, 'README.md'), encoding='utf-8') as f:
LONG_DESCRIPTION = f.read()
setup(name='PolymerStructurePredictor',
version='1.0.0',
long_description=LONG_DESCRIPTION,
long_description_content_type='text/markdown',
description='Build single chains and crystal structures of polymers',
keywords=['SMILES', 'polymer', 'single chain', 'crystal structure'],
url='https://github.com/Ramprasad-Group/PSP',
author='Harikrishna Sahu',
author_email='harikrishnasahu89@gmail.com',
classifiers=[
"Programming Language :: Python :: 3",
"License :: OSI Approved :: MIT License",
"Operating System :: OS Independent",
],
#license='MIT',
packages=find_packages(),
install_requires=['scipy',
'pandas',
'joblib'],
zip_safe=False
)