Initial import.

README.md

@@ -1,4 +1,13 @@
-openmm-testsystems
-==================
+OpenMM Test Systems
+===========
 
-Test systems for OpenMM
+This repository contains a suite of molecular systems that can be used
+for the testing of various molecular mechanics related software.  The
+idea is that this repository will host a number classes that generate
+OpenMM objects for simulating the desired systems.  
+
+These classes will also contain the member functions that calculate known
+analytical properties of these systems, enabling the proper testing.
+
+Note: setup.py does not currently work.  Also, the doctests must be run
+from the testsystems directory.  This will be fixed.

setup.py

@@ -0,0 +1,71 @@
+"""
+Various test systems for OpenMM.
+
+"""
+
+from __future__ import print_function
+DOCLINES = __doc__.split("\n")
+
+import os
+import sys
+import shutil
+import tempfile
+import subprocess
+from distutils.ccompiler import new_compiler
+from setuptools import setup, Extension
+
+import numpy
+try:
+    from Cython.Distutils import build_ext
+    setup_kwargs = {'cmdclass': {'build_ext': build_ext}}
+    cython_extension = 'pyx'
+except ImportError:
+    setup_kwargs = {}
+    cython_extension = 'c'
+
+
+
+##########################
+VERSION = "0.1"
+ISRELEASED = False
+__version__ = VERSION
+##########################
+
+
+CLASSIFIERS = """\
+Development Status :: 3 - Alpha
+Intended Audience :: Science/Research
+Intended Audience :: Developers
+License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)
+Programming Language :: C
+Programming Language :: Python
+Programming Language :: Python :: 3
+Topic :: Scientific/Engineering :: Bio-Informatics
+Topic :: Scientific/Engineering :: Chemistry
+Operating System :: Microsoft :: Windows
+Operating System :: POSIX
+Operating System :: Unix
+Operating System :: MacOS
+"""
+
+extensions = []
+
+setup(name='testsystems',
+      author='John D. Chodera',
+      author_email='[email protected]',
+      description=DOCLINES[0],
+      long_description="\n".join(DOCLINES[2:]),
+      version=__version__,
+      license='GPLv3+',
+      url='http://github.com/choderalab/openmm-testsystems',
+      platforms=['Linux', 'Mac OS-X', 'Unix'],
+      classifiers=CLASSIFIERS.splitlines(),
+      packages=["testsystems"],
+      package_dir={'testsystems': 'src'},
+      install_requires=['numpy', 'nose', 'nose-exclude'],
+      zip_safe=False,
+      scripts=[],
+      ext_modules=extensions,
+      package_data={'testsystems.data': ['src/data/*']},
+      **setup_kwargs
+      )