[cclib-svn] SF.net SVN: cclib: [103] trunk/test

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

Revision: 103
Author:   baoilleach
Date:     2006-05-10 02:23:55 -0700 (Wed, 10 May 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=103&view=rev

Log Message:
-----------
Separated out different tests into different tests files. Running testall.py will still run all of the tests, but it's also possible to just run tests for single-point calcs (testSP.py) or geoopt calcs (GeoOpt.py). Needs to be tidied up a bit more as there is some duplicated code in __main__.

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

Added Paths:
-----------
    trunk/test/testGeoOpt.py
    trunk/test/testSP.py
Copied: trunk/test/testGeoOpt.py (from rev 101, trunk/test/testall.py)
===================================================================
--- trunk/test/testGeoOpt.py	                        (rev 0)
+++ trunk/test/testGeoOpt.py	2006-05-10 09:23:55 UTC (rev 103)
@@ -0,0 +1,85 @@
+import os, unittest
+from cclib.parser import GAMESS,G03,ADF,Jaguar
+from Numeric import array
+from testall import getfile
+
+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 functions 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 testnormalisesym(self):
+        """Did this subclasses overwrite normalisesym?"""
+        self.assertNotEquals(self.data.normalisesym("A"),"ERROR: This should be overwritten by this subclass")
+
+    def testlengthmoenergies(self):
+        """Is the number of evalues equal to 60?"""
+        self.assertEquals(60,len(self.data.moenergies[0]))
+
+    def testsymlabels(self):
+        """Are all the symmetry labels either Ag/u or Bg/u?"""
+        sumwronglabels = sum([x not in ['Ag','Bu','Au','Bg'] for x in self.data.mosyms[0]])
+        self.assertEquals(sumwronglabels,0)
+
+    def testscfvaluetype(self):
+        """Do the scf values have the right type?"""
+        self.assert_(type(self.data.scfvalues[0])==type(array([])) and type(self.data.scfvalues)==type([]))
+
+    def testscfvaluedim(self):
+        """Do the scf values have the right dimensions?"""
+        self.assert_(len(self.data.scfvalues)==len(self.data.geovalues) and len(self.data.scfvalues[0])==len(self.data.scftargets))
+
+class GaussianGeoOptTest(GenericGeoOptTest):
+    def setUp(self):
+        self.data = getfile(G03,"basicGaussian03","dvb_gopt.out")
+
+class GamessUSGeoOptTest(GenericGeoOptTest):
+    def setUp(self):
+        self.data = getfile(GAMESS,"basicGAMESS-US","dvb_gopt_a.out")
+
+class PCGamessGeoOptTest(GenericGeoOptTest):
+    def setUp(self):
+        self.data = getfile(GAMESS,"basicPCGAMESS","dvb_gopt_a.out")
+
+class ADFGeoOptTest(GenericGeoOptTest):
+    def setUp(self):
+        self.data = getfile(ADF,"basicADF2004.01","dvb_gopt.adfout")
+
+    def testscfvaluedim(self):
+        """Do the scf values have the right dimensions? 
+           ADF calculations one more SCF cycle after the geometry is converged"""
+        self.assert_(len(self.data.scfvalues)==len(self.data.geovalues)+1 and len(self.data.scfvalues[0])==len(self.data.scftargets))
+
+class JaguarGeoOptTest(GenericGeoOptTest):
+    def setUp(self):
+        self.data = getfile(Jaguar,"basicJaguar","eg01","dvb_gopt.out")
+
+names = [ "Gaussian", "PCGamess", "GAMESS", "ADF", "Jaguar" ]
+tests = [ GaussianGeoOptTest, PCGamessGeoOptTest,
+          GamessUSGeoOptTest, ADFGeoOptTest,
+          JaguarGeoOptTest ]
+
+if __name__=="__main__":
+    total = errors = failures = 0
+    for name,test in zip(names,tests):
+        print "\n**** Testing %s Geo Opt ****" % 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 Geo Opt **************"
+    print "TOTAL: %d\tPASSED: %d\tFAILED: %d\tERRORS: %d" % (total,total-(errors+failures),failures,errors)

Copied: trunk/test/testSP.py (from rev 101, trunk/test/testall.py)
===================================================================
--- trunk/test/testSP.py	                        (rev 0)
+++ trunk/test/testSP.py	2006-05-10 09:23:55 UTC (rev 103)
@@ -0,0 +1,48 @@
+import os, unittest
+from cclib.parser import GAMESS,G03,ADF,Jaguar
+from Numeric import array
+from testall import getfile
+
+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")
+
+names = [ "Gaussian", "PCGamess", "GAMESS", "ADF", "Jaguar" ]
+tests = [ GaussianSPTest, PCGamessSPTest,
+          GamessUSSPTest, ADFSPTest ]
+              
+if __name__=="__main__":
+    total = errors = failures = 0
+
+    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 SP **************"
+    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 01:51:02 UTC (rev 102)
+++ trunk/test/testall.py	2006-05-10 09:23:55 UTC (rev 103)
@@ -1,96 +1,7 @@
-import os, unittest
-from cclib.parser import GAMESS,G03,ADF,Jaguar
-from Numeric import array
+import unittest
+import os
+from cclib.parser import G03,GAMESS,ADF,Jaguar
 
-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?"""
-        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 functions 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 testnormalisesym(self):
-        """Did this subclasses overwrite normalisesym?"""
-        self.assertNotEquals(self.data.normalisesym("A"),"ERROR: This should be overwritten by this subclass")
-
-    def testlengthmoenergies(self):
-        """Is the number of evalues equal to 60?"""
-        self.assertEquals(60,len(self.data.moenergies[0]))
-
-    def testsymlabels(self):
-        """Are all the symmetry labels either Ag/u or Bg/u?"""
-        sumwronglabels = sum([x not in ['Ag','Bu','Au','Bg'] for x in self.data.mosyms[0]])
-        self.assertEquals(sumwronglabels,0)
-
-    def testscfvaluetype(self):
-        """Do the scf values have the right type?"""
-        self.assert_(type(self.data.scfvalues[0])==type(array([])) and type(self.data.scfvalues)==type([]))
-
-    def testscfvaluedim(self):
-        """Do the scf values have the right dimensions?"""
-        self.assert_(len(self.data.scfvalues)==len(self.data.geovalues) and len(self.data.scfvalues[0])==len(self.data.scftargets))
-
-class GaussianGeoOptTest(GenericGeoOptTest):
-    def setUp(self):
-        self.data = getfile(G03,"basicGaussian03","dvb_gopt.out")
-
-class GamessUSGeoOptTest(GenericGeoOptTest):
-    def setUp(self):
-        self.data = getfile(GAMESS,"basicGAMESS-US","dvb_gopt_a.out")
-
-class PCGamessGeoOptTest(GenericGeoOptTest):
-    def setUp(self):
-        self.data = getfile(GAMESS,"basicPCGAMESS","dvb_gopt_a.out")
-
-class ADFGeoOptTest(GenericGeoOptTest):
-    def setUp(self):
-        self.data = getfile(ADF,"basicADF2004.01","dvb_gopt.adfout")
-
-    def testscfvaluedim(self):
-        """Do the scf values have the right dimensions? 
-           ADF calculations one more SCF cycle after the geometry is converged"""
-        self.assert_(len(self.data.scfvalues)==len(self.data.geovalues)+1 and len(self.data.scfvalues[0])==len(self.data.scftargets))
-
-class JaguarGeoOptTest(GenericGeoOptTest):
-    def setUp(self):
-        self.data = getfile(Jaguar,"basicJaguar","eg01","dvb_gopt.out")
-
 def getfile(parser,*location):
     """Returns a parsed logfile."""
     if parser.__name__ in ['GAMESS','ADF','Jaguar']:
@@ -116,32 +27,31 @@
     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])
 
+def importName(modulename, name):
+    """Import from a module whose name is determined at run-time.
+
+    Taken from Python Cookbook 2nd ed O'Reilly Recipe 16.3
+    """
+    try:
+        module = __import__(modulename, globals(), locals(), [name])
+    except ImportError:
+        return None
+    return getattr(module, name)
     
-    
+
 if __name__=="__main__":
-    names = [ "Gaussian", "PCGamess", "GAMESS", "ADF", "Jaguar" ]
-    tests = [ GaussianGeoOptTest, PCGamessGeoOptTest,
-              GamessUSGeoOptTest, ADFGeoOptTest,
-              JaguarGeoOptTest ]
     total = errors = failures = 0
-    for name,test in zip(names,tests):
-        print "\n**** Testing %s Geo Opt ****" % name
-        myunittest = unittest.makeSuite(test)
-        a = unittest.TextTestRunner(verbosity=2).run(myunittest)
-        total += a.testsRun
-        errors += len(a.errors)
-        failures += len(a.failures)
+    for module in [ "testGeoOpt", "testSP" ]:
+        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):
+            print "\n**** Testing %s (%s) ****" % (name, module)
+            myunittest = unittest.makeSuite(test)
+            a = unittest.TextTestRunner(verbosity=2).run(myunittest)
+            total += a.testsRun
+            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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