32 lines
1.1 KiB
Python
32 lines
1.1 KiB
Python
#!/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, Bernèche, 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']) |