[cclib-svn] SF.net SVN: cclib: [156] trunk/test

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

Revision: 156
Author:   baoilleach
Date:     2006-05-24 12:16:00 -0700 (Wed, 24 May 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=156&view=rev

Log Message:
-----------
The typecode of homos is 'i', which needed to be specified in the tests and in the parsers

Modified Paths:
--------------
    trunk/src/cclib/parser/adfparser.py
    trunk/test/testGeoOpt.py
    trunk/test/testSPun.py
Modified: trunk/src/cclib/parser/adfparser.py
===================================================================
--- trunk/src/cclib/parser/adfparser.py	2006-05-24 18:20:44 UTC (rev 155)
+++ trunk/src/cclib/parser/adfparser.py	2006-05-24 19:16:00 UTC (rev 156)
@@ -285,7 +285,7 @@
 
               temp=Numeric.array(self.moenergies,"f")
               self.moenergies=temp
-              self.homos=Numeric.array(self.homos)
+              self.homos=Numeric.array(self.homos,"i")
 
             if line[1:24]=="List of All Frequencies":
 # Start of the IR/Raman frequency section

Modified: trunk/test/testGeoOpt.py
===================================================================
--- trunk/test/testGeoOpt.py	2006-05-24 18:20:44 UTC (rev 155)
+++ trunk/test/testGeoOpt.py	2006-05-24 19:16:00 UTC (rev 156)
@@ -1,16 +1,16 @@
 import os
 import math
+import Numeric
 import unittest
 import bettertest
 
-from Numeric import array
 from testall import getfile
 from cclib.parser import ADF, GAMESS, Gaussian, Jaguar
 
 class GenericGeoOptTest(bettertest.TestCase):
     def testhomos(self):
         """Is the index of the homo equal to 34?"""
-        self.assertArrayEquals(self.data.homos,array([34]),"%s != array([34])" % self.data.homos)
+        self.assertArrayEquals(self.data.homos,Numeric.array([34],"i"),"%s != array([34],'i')" % Numeric.array_repr(self.data.homos))
 
     def testatomcoords(self):
         """Are atomcoords consistent with natom and Angstroms?"""
@@ -62,7 +62,7 @@
     def testscfvaluetype(self):
         """Do the scf values have the right type?"""
         self.assertEquals(type(self.data.scfvalues),type([]))
-        self.assertEquals(type(self.data.scfvalues[0]),type(array([])))
+        self.assertEquals(type(self.data.scfvalues[0]),type(Numeric.array([])))
 
     def testscfvaluedim(self):
         """Do the scf values have the right dimensions?"""

Modified: trunk/test/testSPun.py
===================================================================
--- trunk/test/testSPun.py	2006-05-24 18:20:44 UTC (rev 155)
+++ trunk/test/testSPun.py	2006-05-24 19:16:00 UTC (rev 156)
@@ -1,9 +1,12 @@
-import os, unittest
-from Numeric import array
+import os
+import unittest
+import bettertest
+import Numeric
+
 from testall import getfile
 from cclib.parser import ADF, GAMESS, Gaussian, Jaguar
 
-class GenericSPunTest(unittest.TestCase):
+class GenericSPunTest(bettertest.TestCase):
     """Restricted single point calculations with MO coeffs and overlap info."""
     def testdimaooverlaps(self):
         """Are the dims of the overlap matrix consistent with nbasis?"""
@@ -14,9 +17,8 @@
         self.assertEquals(self.data.mocoeffs.shape,(2,self.data.nmo,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"))
+        """Are the homos correct?"""
+        self.assertArrayEquals(self.data.homos,Numeric.array([34,33],"i"),"%s != array([34,33],'i')" % Numeric.array_repr(self.data.homos))
 
 class GaussianSPunTest(GenericSPunTest):
     def setUp(self):


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