From 567d74c668768eb99e1ec19d4a4cb187206baeb3 Mon Sep 17 00:00:00 2001
From: "John Chodera (MSKCC)" <choderaj@mskcc.org>
Date: Sat, 9 May 2015 19:33:17 -0400
Subject: [PATCH] Moved test_openmm_platforms.py to an installed script,
 accessible via `test-openmm-platforms` from command line.

---
 README.md                                             |  6 ++++++
 examples/platform-tests/README.md                     | 11 -----------
 openmmtools/scripts/__init__.py                       |  1 +
 .../scripts/test_openmm_platforms.py                  |  5 ++++-
 setup.py                                              |  5 +++--
 5 files changed, 14 insertions(+), 14 deletions(-)
 delete mode 100644 examples/platform-tests/README.md
 create mode 100644 openmmtools/scripts/__init__.py
 rename examples/platform-tests/test_platforms.py => openmmtools/scripts/test_openmm_platforms.py (99%)

diff --git a/README.md b/README.md
index 3185e62d4..b229ad8cc 100644
--- a/README.md
+++ b/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.
diff --git a/examples/platform-tests/README.md b/examples/platform-tests/README.md
deleted file mode 100644
index bdc763b84..000000000
--- a/examples/platform-tests/README.md
+++ /dev/null
@@ -1,11 +0,0 @@
-# Platform tests
-
-These scripts run a battery of tests to compare the behavior of the various OpenMM platforms on test systems from `openmmtools.testsystems`.
-
-To run:
-```
-python test_platforms.py
-```
-This will compute the potential energy on all available OpenMM platforms and flag failures where the potential energy difference between platforms is greater than `ENERGY_TOLERANCE`, which by default is 0.06 kcal/mol (0.1 kT for T ~ 300 K).
-
-For systems that fail, the script will serialize these systems out to XML for further study.
diff --git a/openmmtools/scripts/__init__.py b/openmmtools/scripts/__init__.py
new file mode 100644
index 000000000..8b1378917
--- /dev/null
+++ b/openmmtools/scripts/__init__.py
@@ -0,0 +1 @@
+
diff --git a/examples/platform-tests/test_platforms.py b/openmmtools/scripts/test_openmm_platforms.py
similarity index 99%
rename from examples/platform-tests/test_platforms.py
rename to openmmtools/scripts/test_openmm_platforms.py
index 6da10356f..721b025ed 100644
--- a/examples/platform-tests/test_platforms.py
+++ b/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()
diff --git a/setup.py b/setup.py
index 0fe5dc649..f679e2a23 100644
--- a/setup.py
+++ b/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()