Moved test_openmm_platforms.py to an installed script, accessible via…

… `test-openmm-platforms` from command line.

README.md

@@ -16,3 +16,9 @@ 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.
 
+## `scripts`
+
+A script that may be useful in testing your OpenMM installation is installed:
+
+* `test-openmm-platforms` will test the various platforms available to OpenMM to ensure that all systems in `openmmtools.testsystems` give consistent potential energies.
+If differences in energies in excess of `ENERGY_TOLERANCE` (default: 0.06 kcal/mol) are detected, these systems will be serialized to XML for further debugging.

openmmtools/scripts/__init__.py

@@ -0,0 +1 @@
+

examples/platform-tests/test_platforms.py → openmmtools/scripts/test_openmm_platforms.py

@@ -171,7 +171,7 @@ def compute_potential_and_force_by_force_index(system, positions, platform, forc
 # MAIN AND TESTS
 #=============================================================================================
 
-if __name__ == "__main__":
+def main():
     import doctest
 
     debug = False # Don't display extra debug information.
@@ -302,3 +302,6 @@ def compute_potential_and_force_by_force_index(system, positions, platform, forc
         sys.exit(1)
     else:
         sys.exit(0)
+
+if __name__ == "__main__":
+    main()

setup.py

@@ -14,7 +14,7 @@
 DOCLINES = __doc__.split("\n")
 
 ########################
-VERSION = "0.9.0"
+VERSION = "0.6.2"
 ISRELEASED = False
 __version__ = VERSION
 ########################
@@ -168,12 +168,13 @@ def check_dependencies():
     url='https://github.com/choderalab/openmmtools',
     platforms=['Linux', 'Mac OS-X', 'Unix', 'Windows'],
     classifiers=CLASSIFIERS.splitlines(),
-    packages=['openmmtools', "openmmtools.tests"],
+    packages=['openmmtools', 'openmmtools.tests', 'openmmtools.scripts'],
     package_dir={'openmmtools': 'openmmtools'},
     package_data={'openmmtools': find_package_data('openmmtools/data', 'openmmtools')},
     install_requires=['numpy', 'scipy', 'nose'],
     zip_safe=False,
     scripts=[],
     ext_modules=extensions,
+    entry_points={'console_scripts': ['test-openmm-platforms = openmmtools.scripts.test_openmm_platforms:main']},
     )
 check_dependencies()