Merge pull request #739 from swails/conda-testing

Conda testing

.travis.yml

@@ -21,6 +21,8 @@ script:
   - make -j2
   - make -j2 install
   - sudo make PythonInstall
+  - # Run the testInstallation script
+  - python -m simtk.testInstallation
   - # run all of the tests
   - ctest -j2 -V
   - # get a list of all of the failed tests into this stupid ctest format

examples/testInstallation.py

 from __future__ import print_function
 # First make sure OpenMM is installed.
 
+from simtk import testInstallation
 
-import sys
-try:
-    from simtk.openmm.app import *
-    from simtk.openmm import *
-    from simtk.unit import *
-except ImportError as err:
-    print("Failed to import OpenMM packages:", err.message)
-    print("Make sure OpenMM is installed and the library path is set correctly.")
-    sys.exit()
-
-# Create a System for the tests.
-
-pdb = PDBFile('input.pdb')
-forcefield = ForceField('amber99sb.xml', 'tip3p.xml')
-system = forcefield.createSystem(pdb.topology, nonbondedMethod=PME, nonbondedCutoff=1*nanometer, constraints=HBonds)
-
-# List all installed platforms and compute forces with each one.
-
-numPlatforms = Platform.getNumPlatforms()
-print("There are", numPlatforms, "Platforms available:")
-print()
-forces = [None]*numPlatforms
-platformErrors = {}
-for i in range(numPlatforms):
-    platform = Platform.getPlatform(i)
-    print(i+1, platform.getName(), end=" ")
-    integrator = LangevinIntegrator(300*kelvin, 1/picosecond, 0.002*picoseconds)
-    try:
-        simulation = Simulation(pdb.topology, system, integrator, platform)
-        simulation.context.setPositions(pdb.positions)
-        forces[i] = simulation.context.getState(getForces=True).getForces()
-        del simulation
-        print("- Successfully computed forces")
-    except:
-        print("- Error computing forces with", platform.getName(), "platform")
-        platformErrors[platform.getName()] = sys.exc_info()[1]
-
-# Give details of any errors.
-
-for platform in platformErrors:
-    print()
-    print("%s platform error: %s" % (platform, platformErrors[platform]))
-
-# See how well the platforms agree.
-
-if numPlatforms > 1:
-    print()
-    print("Median difference in forces between platforms:")
-    print()
-    for i in range(numPlatforms):
-        for j in range(i):
-            if forces[i] is not None and forces[j] is not None:
-                errors = []
-                for f1, f2 in zip(forces[i], forces[j]):
-                    d = f1-f2
-                    error = sqrt((d[0]*d[0]+d[1]*d[1]+d[2]*d[2])/(f1[0]*f1[0]+f1[1]*f1[1]+f1[2]*f1[2]))
-                    errors.append(error)
-                print("{} vs. {}: {:g}".format(Platform.getPlatform(j).getName(),
-                                              Platform.getPlatform(i).getName(),
-                                              sorted(errors)[len(errors)//2]))
+testInstallation.run_tests()

wrappers/python/simtk/testInstallation.py

+from __future__ import print_function
+from functools import wraps
+import os
+import sys
+# First make sure OpenMM is installed.
+
+class TestingError(Exception):
+    """
+    An error is encountered when 
+    """
+    pass
+
+try:
+    from simtk.openmm.app import *
+    from simtk.openmm import *
+    from simtk.unit import *
+except ImportError as err:
+    simtk_import_failed = True
+    simtk_import_error = err.message
+else:
+    simtk_import_failed = False
+
+def error_converter(error_type):
+    """ Converts all exceptions to the given Exception type """
+    def wrapper(func):
+        @wraps(func)
+        def new_func(*args, **kwargs):
+            try:
+                func(*args, **kwargs)
+            except error_type:
+                # Pass the existing error through
+                raise
+            except BaseException as err:
+                raise TestingError('Problem with OpenMM installation '
+                        'encountered. OpenMM will not work until the problem '
+                        'has been fixed.\n\nError message: %s' % err.message)
+        return new_func
+    return wrapper
+
+@error_converter(TestingError)
+def run_tests():
+    """
+    Runs a set of tests to determine which platforms are available and tests the
+    relative accuracy between them. This can be used to determine if the Python
+    API is installed and working properly, as well as the fidelity of the
+    underlying OpenMM libraries with respect to computing energies and forces on
+    the different platforms supported by your installation.
+
+    This test prints the available platforms and the relative force errors
+    between them for a test system. If a problem is detected, TestingError is
+    raised.
+    """
+    if simtk_import_failed:
+        raise TestingError('Failed to import OpenMM packages; OpenMM will not work.\n'
+                           'Make sure OpenMM is installed and the library path is set correctly.'
+                           '\n\nError message: %s' % simtk_import_error)
+    # Create a System for the tests.
+    data_dir = os.path.join(os.path.abspath(os.path.split(__file__)[0]), 'openmm', 'app', 'data')
+    pdb = PDBFile(os.path.join(data_dir, 'test.pdb'))
+    forcefield = ForceField('amber99sb.xml', 'tip3p.xml')
+    system = forcefield.createSystem(pdb.topology, nonbondedMethod=PME, nonbondedCutoff=1*nanometer, constraints=HBonds)
+    
+    # List all installed platforms and compute forces with each one.
+    
+    numPlatforms = Platform.getNumPlatforms()
+    print("There are", numPlatforms, "Platforms available:")
+    print()
+    forces = [None]*numPlatforms
+    platformErrors = {}
+    for i in range(numPlatforms):
+        platform = Platform.getPlatform(i)
+        print(i+1, platform.getName(), end=" ")
+        integrator = LangevinIntegrator(300*kelvin, 1/picosecond, 0.002*picoseconds)
+        try:
+            simulation = Simulation(pdb.topology, system, integrator, platform)
+            simulation.context.setPositions(pdb.positions)
+            forces[i] = simulation.context.getState(getForces=True).getForces()
+            del simulation
+            print("- Successfully computed forces")
+        except:
+            print("- Error computing forces with", platform.getName(), "platform")
+            platformErrors[platform.getName()] = sys.exc_info()[1]
+    
+    # Give details of any errors.
+    
+    for platform in platformErrors:
+        print()
+        print("%s platform error: %s" % (platform, platformErrors[platform]))
+    
+    # See how well the platforms agree.
+    
+    if numPlatforms > 1:
+        print()
+        print("Median difference in forces between platforms:")
+        print()
+        for i in range(numPlatforms):
+            for j in range(i):
+                if forces[i] is not None and forces[j] is not None:
+                    errors = []
+                    for f1, f2 in zip(forces[i], forces[j]):
+                        d = f1-f2
+                        error = sqrt((d[0]*d[0]+d[1]*d[1]+d[2]*d[2])/(f1[0]*f1[0]+f1[1]*f1[1]+f1[2]*f1[2]))
+                        errors.append(error)
+                    print("{} vs. {}: {:g}".format(Platform.getPlatform(j).getName(),
+                                                  Platform.getPlatform(i).getName(),
+                                                  sorted(errors)[len(errors)//2]))
+
+if __name__ == '__main__':
+
+    try:
+        run_tests()
+    except TestingError as err:
+        print(err.message)
+        sys.exit(1)