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