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setup.py
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setup.py
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#!/usr/bin/env python3
try:
from setuptools import setup
except ImportError:
from distutils.core import setup
LONG_DESCRIPTION = """`adaptiveumbrella` is a python implementation of the
[self-learning adaptive umbrella sampling algorithm (Wojtas-Niziurski, Meng, Roux, Berneche, 2013)]
(https://pubs.acs.org/doi/abs/10.1021/ct300978b) technique. It allows the calculation of a multidimensional potential
of mean force while automatically exploring the phase space.
"""
# Parse the version from the fiona module.
with open('adaptiveumbrella/__init__.py') as f:
for line in f:
if line.find("__version__") >= 0:
version = line.split("=")[1].strip()
version = version.strip('"')
version = version.strip("'")
break
setup(
name='adaptiveumbrella',
version=version,
description='Adaptive umbrella sampling in Python',
license='CC0',
author='Daniel Bauer',
author_email='bauer@cbs.tu-darmstadt.de',
url='https://github.com/danijoo/adaptiveumbrella',
long_description=LONG_DESCRIPTION,
packages=['adaptiveumbrella'],
install_requires=['numpy'])