refractoring

setup.py

@@ -0,0 +1,32 @@
+#!/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'])