[cclib-svn] SF.net SVN: cclib: [101] trunk/test/testall.py

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

Revision: 101
Author:   baoilleach
Date:     2006-05-09 09:10:39 -0700 (Tue, 09 May 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=101&view=rev

Log Message:
-----------
Adding some tests for the dimensions of aooverlaps and mocoeffs in restricted single point energy calculations -- what's the story with ADF though?

Modified Paths:
--------------
    trunk/test/testall.py
Modified: trunk/test/testall.py
===================================================================
--- trunk/test/testall.py	2006-05-09 01:11:45 UTC (rev 100)
+++ trunk/test/testall.py	2006-05-09 16:10:39 UTC (rev 101)
@@ -2,6 +2,32 @@
 from cclib.parser import GAMESS,G03,ADF,Jaguar
 from Numeric import array
 
+class GenericSPTest(unittest.TestCase):
+    """Restricted single point calculations with MO coeffs and overlap info."""
+    def testdimaooverlaps(self):
+        """Are the dims of the overlap matrix consistent with nbasis?"""
+        self.assertEquals(self.data.aooverlaps.shape,(self.data.nbasis,self.data.nbasis))
+
+    def testdimmocoeffs(self):
+        """Are the dimensions of mocoeffs equal to 1 x nindep x nbasis?"""
+        self.assertEquals(self.data.mocoeffs.shape,(1,self.data.nindep,self.data.nbasis))
+
+class GaussianSPTest(GenericSPTest):
+    def setUp(self):
+        self.data = getfile(G03,"basicGaussian03","dvb_sp.out")
+
+class GamessUSSPTest(GenericSPTest):
+    def setUp(self):
+        self.data = getfile(GAMESS,"basicGAMESS-US","dvb_sp.out")
+
+class PCGamessSPTest(GenericSPTest):
+    def setUp(self):
+        self.data = getfile(GAMESS,"basicPCGAMESS","dvb_sp.out")
+
+class ADFSPTest(GenericSPTest):
+    def setUp(self):
+        self.data = getfile(ADF,"basicADF2004.01","dvb_sp_b.adfout")
+
 class GenericGeoOptTest(unittest.TestCase):
     def testhomos(self):
         """Is the index of the homo equal to 34?"""
@@ -106,6 +132,16 @@
         errors += len(a.errors)
         failures += len(a.failures)
 
+    tests = [ GaussianSPTest, PCGamessSPTest,
+              GamessUSSPTest, ADFSPTest ]
+    for name,test in zip(names,tests):
+        print "\n**** Testing %s SP ****" % name
+        myunittest = unittest.makeSuite(test)
+        a = unittest.TextTestRunner(verbosity=2).run(myunittest)
+        total += a.testsRun
+        errors += len(a.errors)
+        failures += len(a.failures)
+
     print "\n\n********* SUMMARY OF EVERYTHING **************"
     print "TOTAL: %d\tPASSED: %d\tFAILED: %d\tERRORS: %d" % (total,total-(errors+failures),failures,errors)
 


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