[cclib-svn] SF.net SVN: cclib: [52] trunk/test/testall.py

[<bao...@us...>]

Revision: 52
Author:   baoilleach
Date:     2006-04-03 13:09:44 -0700 (Mon, 03 Apr 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=52&view=rev

Log Message:
-----------
Added tests for looking at the energies of the homo/lumo. These values don't at all agree across packages - is this a program with units or what?

Modified Paths:
--------------
    trunk/test/testall.py
Modified: trunk/test/testall.py
===================================================================
--- trunk/test/testall.py	2006-04-03 16:16:04 UTC (rev 51)
+++ trunk/test/testall.py	2006-04-03 20:09:44 UTC (rev 52)
@@ -2,31 +2,32 @@
 from cclib.parser import GAMESS,G03,ADF
 from Numeric import array
 
-class GenericTest(unittest.TestCase):
+class GenericGeoOptTest(unittest.TestCase):
     def testhomos(self):
+        """Is the index of the homo equal to 34?"""
         self.assertEquals(self.data.homos,array([34]))
 
     def testnatom(self):
+        """Is the number of atoms equal to 20?"""
         self.assertEquals(self.data.natom,20)
 
     def testnbasis(self):
+        """Is the number of basis set function equal to 60?"""
         self.assertEquals(self.data.nbasis,60)
 
     def testscfenergy(self):
+        """Is the SCF energy within 3eV(?) of -382.3?"""
         self.assert_(self.data.scfenergies[-1]+382.3<3)
 
-    def testhomoenergy(self):
-        self.assert_(self.data.moenergies[0,self.data.homos[0]]+4.165<0.5,"HOMO energy is %f (for G03 it's -4.165)" % self.data.moenergies[0,self.data.homos[0]])
-
-class GaussianTest(GenericTest):
+class GaussianGeoOptTest(GenericGeoOptTest):
     def setUp(self):
         self.data = getfile(G03,"basicGaussian03","dvb_gopt.out")
 
-class GamessTest(GenericTest):
+class GamessGeoOptTest(GenericGeoOptTest):
     def setUp(self):
         self.data = getfile(GAMESS,"basicPCGAMESS","dvb_gopt_a.out")
 
-class ADFTest(GenericTest):
+class ADFGeoOptTest(GenericGeoOptTest):
     def setUp(self):
         self.data = getfile(ADF,"basicADF2004.01","dvb_gopt.adfout")
 
@@ -43,12 +44,26 @@
 
 def visualtests():
     """These are not formal tests -- but they should be eyeballed."""
-    pass
+    logfiles = [ getfile(G03,"basicGaussian03","dvb_gopt.out"),
+                 getfile(GAMESS,"basicPCGAMESS","dvb_gopt_a.out"),
+                 getfile(ADF,"basicADF2004.01","dvb_gopt.adfout") ]
+
+    print "\n\nMO energies of optimised dvb"
+    print "    ","".join(["%7s" % x for x in ['Gaussian','GAMESS','ADF']])
+    print "HOMO", " ".join(["%+2.4f" % x.moenergies[0,x.homos[0]] for x in logfiles])
+    print "LUMO", " ".join(["%+2.4f" % x.moenergies[0,x.homos[0]+1] for x in logfiles])
+    print "H-L  ", " ".join(["%2.4f" % (x.moenergies[0,x.homos[0]+1]-x.moenergies[0,x.homos[0]],) for x in logfiles])
     
     
 if __name__=="__main__":
-    gaussiantests = unittest.makeSuite(GaussianTest)
-    gamesstests = unittest.makeSuite(GamessTest)
-    adftests = unittest.makeSuite(ADFTest)
-    alltests = unittest.TestSuite((gaussiantests,gamesstests,adftests))
-    unittest.TextTestRunner(verbosity=2).run(alltests)
+    gaussiantests = unittest.makeSuite(GaussianGeoOptTest)
+    gamesstests = unittest.makeSuite(GamessGeoOptTest)
+    adftests = unittest.makeSuite(ADFGeoOptTest)
+    print "\n*** Testing Gaussian dvb_gopt.out ***"
+    unittest.TextTestRunner(verbosity=2).run(gaussiantests)
+    print "\n\n*** Testing GAMESS dvb_gopt_a.out ***"    
+    unittest.TextTestRunner(verbosity=2).run(gamesstests)
+    print "\n\n*** Testing ADF dvb_gopt.adfout ***"
+    unittest.TextTestRunner(verbosity=2).run(adftests)
+    print "\n\n*** Visual tests ***"
+    visualtests()


This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.