[cclib-svn] SF.net SVN: cclib: [104] trunk/test

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

Revision: 104
Author:   baoilleach
Date:     2006-05-10 05:42:07 -0700 (Wed, 10 May 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=104&view=rev

Log Message:
-----------
Adding some tests for the unrestricted single point calculations. Note that ADF appears to have the wrong type for homos (should be a Numeric array, but is a list).

Modified Paths:
--------------
    trunk/test/testall.py

Added Paths:
-----------
    trunk/test/testSPun.py
Copied: trunk/test/testSPun.py (from rev 103, trunk/test/testSP.py)
===================================================================
--- trunk/test/testSPun.py	                        (rev 0)
+++ trunk/test/testSPun.py	2006-05-10 12:42:07 UTC (rev 104)
@@ -0,0 +1,53 @@
+import os, unittest
+from cclib.parser import GAMESS,G03,ADF,Jaguar
+from Numeric import array
+from testall import getfile
+
+class GenericSPunTest(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,(2,self.data.nindep,self.data.nbasis))
+
+    def testhomos(self):
+        """What are the homos?"""
+        self.assertEquals(type(self.data.homos),type(array([])))
+        self.assertEquals(self.data.homos,array([34,33],"i"))
+
+class GaussianSPunTest(GenericSPunTest):
+    def setUp(self):
+        self.data = getfile(G03,"basicGaussian03","dvb_un_sp.out")
+
+class GamessUSSPunTest(GenericSPunTest):
+    def setUp(self):
+        self.data = getfile(GAMESS,"basicGAMESS-US","dvb_un_sp.out")
+
+class PCGamessSPunTest(GenericSPunTest):
+    def setUp(self):
+        self.data = getfile(GAMESS,"basicPCGAMESS","dvb_un_sp.out")
+
+class ADFSPunTest(GenericSPunTest):
+    def setUp(self):
+        self.data = getfile(ADF,"basicADF2004.01","dvb_un_sp.adfout")
+
+names = [ "Gaussian", "PCGamess", "GAMESS", "ADF" ]
+tests = [ GaussianSPunTest, PCGamessSPunTest,
+          GamessUSSPunTest, ADFSPunTest ]
+              
+if __name__=="__main__":
+    total = errors = failures = 0
+
+    for name,test in zip(names,tests):
+        print "\n**** Testing %s SPun ****" % 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 SPun **************"
+    print "TOTAL: %d\tPASSED: %d\tFAILED: %d\tERRORS: %d" % (total,total-(errors+failures),failures,errors)

Modified: trunk/test/testall.py
===================================================================
--- trunk/test/testall.py	2006-05-10 09:23:55 UTC (rev 103)
+++ trunk/test/testall.py	2006-05-10 12:42:07 UTC (rev 104)
@@ -41,7 +41,7 @@
 
 if __name__=="__main__":
     total = errors = failures = 0
-    for module in [ "testGeoOpt", "testSP" ]:
+    for module in [ "testGeoOpt", "testSP", "testSPun" ]:
         names = importName(module, "names") # i.e. from testGeoOpt import names
         tests = importName(module, "tests") # i.e. from testGeoOpt import tests
         for name,test in zip(names,tests):


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