cclib-svn

[cclib-svn] SF.net SVN: cclib: [145] trunk/test

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

Revision: 145
Author:   baoilleach
Date:     2006-05-22 08:10:43 -0700 (Mon, 22 May 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=145&view=rev

Log Message:
-----------
Finished looking at atomcoords. It turns out that for some bizarre reason ADF has an extra geometry in it compared to geovalues. I have verified using alignment RMS (Biopython) that each geometry is in fact unique, and not just a rotation/translation.

Modified Paths:
--------------
    trunk/src/cclib/parser/gamessparser.py
    trunk/test/testGeoOpt.py
Modified: trunk/src/cclib/parser/gamessparser.py
===================================================================
--- trunk/src/cclib/parser/gamessparser.py	2006-05-22 13:09:51 UTC (rev 144)
+++ trunk/src/cclib/parser/gamessparser.py	2006-05-22 15:10:43 UTC (rev 145)
@@ -105,6 +105,7 @@
 
 
         firststdorient = True # Used to decide whether to wipe the atomcoords clean
+        geooptfinished = False # Used to avoid extracting the final geometry twice
             
         for line in inputfile:
             
@@ -173,7 +174,11 @@
                 self.atomnos = Numeric.array(atomnos,"i")
                 self.atomcoords.append(atomcoords)
 
-            if line[1:29]=="COORDINATES OF ALL ATOMS ARE":
+            if line[12:40]=="EQUILIBRIUM GEOMETRY LOCATED":
+                # Prevent extraction of the final geometry twice
+                geooptfinished = True
+            
+            if line[1:29]=="COORDINATES OF ALL ATOMS ARE" and not geooptfinished:
                 # This is the standard orientation, which is the only coordinate
                 # information available for all geometry optimisation cycles.
                 # The input orientation will be overwritten if this is a geometry optimisation

Modified: trunk/test/testGeoOpt.py
===================================================================
--- trunk/test/testGeoOpt.py	2006-05-22 13:09:51 UTC (rev 144)
+++ trunk/test/testGeoOpt.py	2006-05-22 15:10:43 UTC (rev 145)
@@ -12,10 +12,10 @@
         self.assertEquals(self.data.homos,array([34]))
 
     def testatomcoords(self):
-        """Are atomcoords consistent with natom, Angstroms and geovalues?"""
+        """Are atomcoords consistent with natom and Angstroms?"""
         coords = self.data.atomcoords
         self.assertEquals(self.data.natom,len(coords[0]),"len(atomcoords[0]) is %d but natom is %d" % (self.data.natom,len(coords[0])))
-        self.assertEquals(len(self.data.geovalues),len(coords)-1,"len(atomcoords)-1 is %d but len(geovalues) is %d" % (len(coords)-1,len(self.data.geovalues)))
+
         # Find the minimum distance between two C atoms
         mindist = 999
         for i in range(self.data.natom-1):
@@ -26,6 +26,12 @@
                         dist = math.sqrt(sum((coords[-1][i]-coords[-1][j])**2))
                         mindist = min(mindist,dist)
         self.assert_(abs(mindist-1.34)<0.03,"Mindist is %f (not 1.34)" % mindist)
+
+    def testatomcoords_more(self):
+        """Are atomcoords consistent with geovalues?"""
+        coords = self.data.atomcoords
+        self.assertEquals(len(self.data.geovalues),len(coords),"len(atomcoords) is %d but len(geovalues) is %d" % (len(coords),len(self.data.geovalues)))
+        
     
     def testnatom(self):
         """Is the number of atoms equal to 20?"""
@@ -81,6 +87,11 @@
            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))
 
+    def testatomcoords_more(self):
+        """Are atomcoords consistent with geovalues?"""
+        coords = self.data.atomcoords
+        self.assertEquals(len(self.data.geovalues),len(coords)-1,"len(atomcoords)-1 is %d but len(geovalues) is %d" % (len(coords)-1,len(self.data.geovalues)))
+
 class JaguarGeoOptTest(GenericGeoOptTest):
     def setUp(self):
         self.data = getfile(Jaguar,"basicJaguar","eg01","dvb_gopt.out")


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[cclib-svn] SF.net SVN: cclib: [155] trunk/test

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

Revision: 155
Author:   baoilleach
Date:     2006-05-24 11:20:44 -0700 (Wed, 24 May 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=155&view=rev

Log Message:
-----------
Oops. Thanks to Adam for pointing out an error in the unittests. Apparently all tests of equality between a Numeric array and pretty much anything else return True. Looking at the web, this is a so-called beginner's mistake. In any case, I've created a special assertArrayEquals() which should be used to compare arrays instead of assertEquals. Now there are failures are over the shop...it was nicer with our heads under the sand :-)

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

Added Paths:
-----------
    trunk/test/bettertest.py
Added: trunk/test/bettertest.py
===================================================================
--- trunk/test/bettertest.py	                        (rev 0)
+++ trunk/test/bettertest.py	2006-05-24 18:20:44 UTC (rev 155)
@@ -0,0 +1,25 @@
+import Numeric
+import unittest
+
+class TestCase(unittest.TestCase):
+    """Create a class with extra 'asserts' for testing numerical data.
+
+    It is not possible to test equality of Numeric arrays using assertEquals().
+    Instead use assertArrayEquals() defined below.
+    (For the original solution see:
+    http://mail.python.org/pipermail/python-list/2005-November/311235.html)
+
+    Also, for testing near equality of floats use assertInside.
+    (Taken from Python Cookbook 2nd Ed. Recipe 8.11)
+    """
+    def assertInside(self,first,second,error,msg=None):
+        """Fail if the second number isn't within a certain error of the first."""
+        if not (second-error) < first < (second+error):
+            raise self.failureException, (msg or '%r != %r (+-%r)' % (first,second,error))
+
+    def assertArrayEquals(self,first,second,msg=None):
+        """Fails unless two Numeric arrays are identical."""
+        if not (first.shape==second.shape and
+                first.typecode()==second.typecode() and
+                Numeric.alltrue(first==second)):
+            raise self.failureException, (msg or 'These two arrays are not identical')


Property changes on: trunk/test/bettertest.py
___________________________________________________________________
Name: svn:executable
   + *

Modified: trunk/test/testGeoOpt.py
===================================================================
--- trunk/test/testGeoOpt.py	2006-05-24 01:53:21 UTC (rev 154)
+++ trunk/test/testGeoOpt.py	2006-05-24 18:20:44 UTC (rev 155)
@@ -1,15 +1,16 @@
 import os
 import math
 import unittest
+import bettertest
 
 from Numeric import array
 from testall import getfile
 from cclib.parser import ADF, GAMESS, Gaussian, Jaguar
 
-class GenericGeoOptTest(unittest.TestCase):
+class GenericGeoOptTest(bettertest.TestCase):
     def testhomos(self):
         """Is the index of the homo equal to 34?"""
-        self.assertEquals(self.data.homos,array([34]))
+        self.assertArrayEquals(self.data.homos,array([34]),"%s != array([34])" % self.data.homos)
 
     def testatomcoords(self):
         """Are atomcoords consistent with natom and Angstroms?"""
@@ -43,7 +44,7 @@
 
     def testscfenergy(self):
         """Is the SCF energy within 40eV of -10365"""
-        self.assert_(abs(self.data.scfenergies[-1]-(-10365))<40,"Final scf energy: %f not -10365+-40eV" % self.data.scfenergies[-1])
+        self.assertInside(self.data.scfenergies[-1],-10365,40,"Final scf energy: %f not -10365+-40eV" % self.data.scfenergies[-1])
 
     def testnormalisesym(self):
         """Did this subclasses overwrite normalisesym?"""
@@ -60,11 +61,13 @@
 
     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([]))
+        self.assertEquals(type(self.data.scfvalues),type([]))
+        self.assertEquals(type(self.data.scfvalues[0]),type(array([])))
 
     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))
+        self.assertEquals(len(self.data.scfvalues),len(self.data.geovalues))
+        self.assertEquals(len(self.data.scfvalues[0]),len(self.data.scftargets))        
 
 class GaussianGeoOptTest(GenericGeoOptTest):
     def setUp(self):
@@ -94,7 +97,7 @@
     
     def testscfenergy(self):
         """Is the SCF energy within 1eV of -140eV"""
-        self.assert_(abs(self.data.scfenergies[-1]-(-140))<1,"Final scf energy: %f not -140+-1eV" % self.data.scfenergies[-1])
+        self.assertInside(self.data.scfenergies[-1],-140,1,"Final scf energy: %f not -140+-1eV" % self.data.scfenergies[-1])
 
 class JaguarGeoOptTest(GenericGeoOptTest):
     def setUp(self):


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[cclib-svn] SF.net SVN: cclib: [161] trunk/test

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

Revision: 161
Author:   baoilleach
Date:     2006-05-26 11:45:47 -0700 (Fri, 26 May 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=161&view=rev

Log Message:
-----------
Added some basic geoopt parsing for Jaguar. Coordinates, atomnos and natom. Corrected 'typo' in testGeoOpt.py

Modified Paths:
--------------
    trunk/src/cclib/parser/jaguarparser.py
    trunk/test/testGeoOpt.py
Modified: trunk/src/cclib/parser/jaguarparser.py
===================================================================
--- trunk/src/cclib/parser/jaguarparser.py	2006-05-26 17:33:53 UTC (rev 160)
+++ trunk/src/cclib/parser/jaguarparser.py	2006-05-26 18:45:47 UTC (rev 161)
@@ -86,25 +86,49 @@
                 temp = line.strip().split()
                 self.scfenergies.append(float(temp[temp.index("hartrees")-1]))
 
+            if line[2:14]=="new geometry" or line[1:21]=="Symmetrized geometry":
+# Get the atom coordinates
+                if not hasattr(self,"atomcoords"):
+                    self.logger.info("Creating attributes: atomcoords, atomnos, natom")
+                    self.atomcoords = []
+                p = re.compile("(\D+)\d+") # One/more letters followed by a number
+                atomcoords = []
+                atomnos = []
+                angstrom = inputfile.next()
+                title = inputfile.next()
+                line = inputfile.next()
+                while line.strip():
+                    temp = line.split()
+                    element = p.findall(temp[0])[0]
+                    atomnos.append(self.table.number[element])
+                    atomcoords.append(map(float,temp[1:]))
+                    line = inputfile.next()
+                self.atomcoords.append(atomcoords)
+                self.atomnos = Numeric.array(atomnos,"i")
+                self.natom = len(atomcoords)
+
             if line[2:28]=="geometry optimization step":
 # Get Geometry Opt convergence information
                 if not hasattr(self,"geovalues"):
                     self.geovalues = []
-                    self.geotargets = Numeric.zeros(4,"float")
-                    self.logger.info("Creating attributes: geovalues,geotargets")
+                    geotargets = Numeric.zeros(4,"f")
+                    i = 0
+                    self.logger.info("Creating attributs: geovalues,geotargets")
                 blank = inputfile.next()
                 blank = inputfile.next()
                 line = inputfile.next()
-                i = 0
                 values = []
                 while line!=blank:
                     if line[41]=="(":
                         # A new geo convergence value
                         values.append(float(line[26:37]))
-                        self.geotargets[i] = float(line[43:54])
-                        i+=1
+                        if not hasattr(self,"geotargets"):
+                            geotargets[i] = float(line[43:54])
+                            i += 1
                     line = inputfile.next()
                 self.geovalues.append(values)
+                if not hasattr(self,"geotargets"):
+                    self.geotargets = geotargets
 
             if line[2:33]=="Orbital energies/symmetry label":
 # Get MO Energies and symmetrys
@@ -167,6 +191,8 @@
 ##            self.scfvalues = Numeric.array(self.scfvalues,"f")
         if hasattr(self,"scfenergies"):
             self.scfenergies = Numeric.array(self.scfenergies,"f")
+        if hasattr(self,"atomcoords"):
+            self.atomcoords = Numeric.array(self.atomcoords,"f")
         self.parsed = True
         
 if __name__=="__main__":

Modified: trunk/test/testGeoOpt.py
===================================================================
--- trunk/test/testGeoOpt.py	2006-05-26 17:33:53 UTC (rev 160)
+++ trunk/test/testGeoOpt.py	2006-05-26 18:45:47 UTC (rev 161)
@@ -15,7 +15,7 @@
     def testatomcoords(self):
         """Are atomcoords consistent with natom and Angstroms?"""
         coords = self.data.atomcoords
-        self.assertEquals(self.data.natom,len(coords[0]),"len(atomcoords[0]) is %d but natom is %d" % (self.data.natom,len(coords[0])))
+        self.assertEquals(self.data.natom,len(coords[0]),"natom  is %d but len(atomcoords[0]) is %d" % (self.data.natom,len(coords[0])))
 
         # Find the minimum distance between two C atoms
         mindist = 999


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[cclib-svn] SF.net SVN: cclib: [163] trunk/test

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

Revision: 163
Author:   baoilleach
Date:     2006-05-27 01:24:22 -0700 (Sat, 27 May 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=163&view=rev

Log Message:
-----------
Sped up the tests 70 times or so, by avoiding re-parsing the file for every test. There's no built-in way to avoid reinitialising using the unittest framework, so you have to figure out a way yourself.

Modified Paths:
--------------
    trunk/test/testGeoOpt.py
    trunk/test/testSP.py
    trunk/test/testSPun.py
Modified: trunk/test/testGeoOpt.py
===================================================================
--- trunk/test/testGeoOpt.py	2006-05-27 07:58:33 UTC (rev 162)
+++ trunk/test/testGeoOpt.py	2006-05-27 08:24:22 UTC (rev 163)
@@ -70,19 +70,19 @@
 
 class GaussianGeoOptTest(GenericGeoOptTest):
     def setUp(self):
-        self.data = getfile(Gaussian,"basicGaussian03","dvb_gopt.out")
+        self.data = data[0]
 
 class GamessUSGeoOptTest(GenericGeoOptTest):
     def setUp(self):
-        self.data = getfile(GAMESS,"basicGAMESS-US","dvb_gopt_a.out")
+        self.data = data[2]
 
 class PCGamessGeoOptTest(GenericGeoOptTest):
     def setUp(self):
-        self.data = getfile(GAMESS,"basicPCGAMESS","dvb_gopt_a.out")
-
+        self.data = data[1]
+        
 class ADFGeoOptTest(GenericGeoOptTest):
     def setUp(self):
-        self.data = getfile(ADF,"basicADF2004.01","dvb_gopt_b.adfout")
+        self.data = data[3]
 
     def testscfvaluedim(self):
         """Do the scf values have the right dimensions? 
@@ -100,12 +100,18 @@
 
 class JaguarGeoOptTest(GenericGeoOptTest):
     def setUp(self):
-        self.data = getfile(Jaguar,"basicJaguar","eg01","dvb_gopt_b.out")
+        self.data = data[4]
+        
 
 names = [ "Gaussian", "PCGamess", "GAMESS", "ADF", "Jaguar" ]
 tests = [ GaussianGeoOptTest, PCGamessGeoOptTest,
           GamessUSGeoOptTest, ADFGeoOptTest,
           JaguarGeoOptTest ]
+data = [ getfile(Gaussian,"basicGaussian03","dvb_gopt.out"),
+         getfile(GAMESS,"basicPCGAMESS","dvb_gopt_a.out"),
+         getfile(GAMESS,"basicGAMESS-US","dvb_gopt_a.out"),
+         getfile(ADF,"basicADF2004.01","dvb_gopt_b.adfout"),
+         getfile(Jaguar,"basicJaguar","eg01","dvb_gopt_b.out") ]
 
 if __name__=="__main__":
     total = errors = failures = 0

Modified: trunk/test/testSP.py
===================================================================
--- trunk/test/testSP.py	2006-05-27 07:58:33 UTC (rev 162)
+++ trunk/test/testSP.py	2006-05-27 08:24:22 UTC (rev 163)
@@ -19,19 +19,19 @@
 
 class GaussianSPTest(GenericSPTest):
     def setUp(self):
-        self.data = getfile(Gaussian,"basicGaussian03","dvb_sp.out")
+        self.data = data[0]
 
 class GamessUSSPTest(GenericSPTest):
     def setUp(self):
-        self.data = getfile(GAMESS,"basicGAMESS-US","dvb_sp.out")
+        self.data = data[1]
 
 class PCGamessSPTest(GenericSPTest):
     def setUp(self):
-        self.data = getfile(GAMESS,"basicPCGAMESS","dvb_sp.out")
+        self.data = data[2]
 
 class ADFSPTest(GenericSPTest):
     def setUp(self):
-        self.data = getfile(ADF,"basicADF2004.01","dvb_sp_b.adfout")
+        self.data = data[3]
     
     def testdimaooverlaps(self):
         """Are the dims of the overlap matrix consistent with nbasis?"""
@@ -41,6 +41,10 @@
 names = [ "Gaussian", "PCGamess", "GAMESS", "ADF", "Jaguar" ]
 tests = [ GaussianSPTest, PCGamessSPTest,
           GamessUSSPTest, ADFSPTest ]
+data = [getfile(Gaussian,"basicGaussian03","dvb_sp.out"),
+        getfile(GAMESS,"basicGAMESS-US","dvb_sp.out"),
+        getfile(GAMESS,"basicPCGAMESS","dvb_sp.out"),
+        getfile(ADF,"basicADF2004.01","dvb_sp_b.adfout")]
               
 if __name__=="__main__":
     total = errors = failures = 0

Modified: trunk/test/testSPun.py
===================================================================
--- trunk/test/testSPun.py	2006-05-27 07:58:33 UTC (rev 162)
+++ trunk/test/testSPun.py	2006-05-27 08:24:22 UTC (rev 163)
@@ -22,19 +22,19 @@
 
 class GaussianSPunTest(GenericSPunTest):
     def setUp(self):
-        self.data = getfile(Gaussian,"basicGaussian03","dvb_un_sp.out")
+        self.data = data[0]
 
 class GamessUSSPunTest(GenericSPunTest):
     def setUp(self):
-        self.data = getfile(GAMESS,"basicGAMESS-US","dvb_un_sp.out")
+        self.data = data[1]
 
 class PCGamessSPunTest(GenericSPunTest):
     def setUp(self):
-        self.data = getfile(GAMESS,"basicPCGAMESS","dvb_un_sp.out")
+        self.data = data[2]
 
 class ADFSPunTest(GenericSPunTest):
     def setUp(self):
-        self.data = getfile(ADF,"basicADF2004.01","dvb_un_sp.adfout")
+        self.data = data[3]
 
     def testdimaooverlaps(self):
         """Are the dims of the overlap matrix consistent with nbasis?"""
@@ -45,6 +45,10 @@
 names = [ "Gaussian", "PCGamess", "GAMESS", "ADF" ]
 tests = [ GaussianSPunTest, PCGamessSPunTest,
           GamessUSSPunTest, ADFSPunTest ]
+data = [ getfile(Gaussian,"basicGaussian03","dvb_un_sp.out"),
+         getfile(GAMESS,"basicGAMESS-US","dvb_un_sp.out"),
+         getfile(GAMESS,"basicPCGAMESS","dvb_un_sp.out"),
+         getfile(ADF,"basicADF2004.01","dvb_un_sp.adfout") ]
               
 if __name__=="__main__":
     total = errors = failures = 0


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[cclib-svn] SF.net SVN: cclib: [231] trunk/test

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

Revision: 231
Author:   baoilleach
Date:     2006-06-27 04:57:25 -0700 (Tue, 27 Jun 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=231&view=rev

Log Message:
-----------
Removed unnecessary parse tests as their functionality is replaced, in a more rigorous way, by regression.py.

Removed Paths:
-------------
    trunk/test/parseADF.py
    trunk/test/parseGAMESS.py
    trunk/test/parseGaussian.py
    trunk/test/parseJaguar.py

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[cclib-svn] SF.net SVN: cclib: [232] trunk/test

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

Revision: 232
Author:   baoilleach
Date:     2006-06-27 05:00:43 -0700 (Tue, 27 Jun 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=232&view=rev

Log Message:
-----------
Test rename: since testauto is supposed to test guesstype (although it doesn't do a good job at the moment), I renamed it to testguesstype.

Added Paths:
-----------
    trunk/test/testguesstype.py

Removed Paths:
-------------
    trunk/test/testauto.py

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[cclib-svn] SF.net SVN: cclib: [233] trunk/test

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

Revision: 233
Author:   baoilleach
Date:     2006-06-27 05:40:46 -0700 (Tue, 27 Jun 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=233&view=rev

Log Message:
-----------
Tests and data files: Removed all 'wild' data files (i.e. those that were not used for initial development of the parsers) as these will instead be in the test file repository, and have been sent to the googlemail account. Edited the paths to the test files in regression.py.

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

Removed Paths:
-------------
    trunk/data/GAMESS/wildGAMESS-US/
    trunk/data/GAMESS/wildPCGAMESS/
    trunk/data/Gaussian/wildGaussian98/

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[cclib-svn] SF.net SVN: cclib: [249] trunk/test

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

Revision: 249
Author:   baoilleach
Date:     2006-07-20 09:20:33 -0700 (Thu, 20 Jul 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=249&view=rev

Log Message:
-----------
Preparing the test suite for testing GAMESSUK

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

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[cclib-svn] SF.net SVN: cclib: [259] trunk/test

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

Revision: 259
Author:   baoilleach
Date:     2006-07-23 05:05:35 -0700 (Sun, 23 Jul 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=259&view=rev

Log Message:
-----------
GAMESS-UK parser: now can parse scftargets and scfvalues. Changed the test so that it now tests the new log file with SCF convergence information.

Modified Paths:
--------------
    trunk/src/cclib/parser/gamessukparser.py
    trunk/test/testGeoOpt.py

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[cclib-svn] SF.net SVN: cclib: [262] trunk/test

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

Revision: 262
Author:   baoilleach
Date:     2006-07-23 10:13:28 -0700 (Sun, 23 Jul 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=262&view=rev

Log Message:
-----------
Tests: enabled the tests for Jaguar and GAMESS-UK, but then commented out the GAMESS-UK SP unrestricted one, as it had a fatal error.

Modified Paths:
--------------
    trunk/test/testSP.py
    trunk/test/testSPun.py

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[cclib-svn] SF.net SVN: cclib: [275] trunk/test

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

Revision: 275
Author:   baoilleach
Date:     2006-08-01 01:29:22 -0700 (Tue, 01 Aug 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=275&view=rev

Log Message:
-----------
Jaguar data: Rearranged into the standard format we have used for other 'basic' data. Made the necessary changes to the tests so that the number of tests passed is the same.

Modified Paths:
--------------
    trunk/test/testGeoOpt.py
    trunk/test/testSP.py
    trunk/test/testSPun.py
    trunk/test/testall.py

Added Paths:
-----------
    trunk/data/Jaguar/basicJaguar/dvb_gopt.in
    trunk/data/Jaguar/basicJaguar/dvb_gopt.out
    trunk/data/Jaguar/basicJaguar/dvb_gopt_b.in
    trunk/data/Jaguar/basicJaguar/dvb_gopt_b.out
    trunk/data/Jaguar/basicJaguar/dvb_ir.in
    trunk/data/Jaguar/basicJaguar/dvb_ir.out
    trunk/data/Jaguar/basicJaguar/dvb_sp.in
    trunk/data/Jaguar/basicJaguar/dvb_sp.out
    trunk/data/Jaguar/basicJaguar/dvb_un_sp.in
    trunk/data/Jaguar/basicJaguar/dvb_un_sp.out

Removed Paths:
-------------
    trunk/data/Jaguar/basicJaguar/eg01/
    trunk/data/Jaguar/basicJaguar/eg02/
    trunk/data/Jaguar/basicJaguar/eg03/
    trunk/data/Jaguar/basicJaguar/eg06/

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[cclib-svn] SF.net SVN: cclib: [288] trunk/test

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

Revision: 288
Author:   baoilleach
Date:     2006-08-07 03:46:32 -0700 (Mon, 07 Aug 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=288&view=rev

Log Message:
-----------
Jaguar data: Renamed old basicJaguar to basicJaguar4.2, in preparation for adding Jaguar files from Jag6.5

Modified Paths:
--------------
    trunk/src/cclib/method/volume.py
    trunk/test/testGeoOpt.py
    trunk/test/testSP.py
    trunk/test/testSPun.py
    trunk/test/testall.py

Added Paths:
-----------
    trunk/data/Jaguar/basicJaguar4.2/

Removed Paths:
-------------
    trunk/data/Jaguar/basicJaguar/

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[cclib-svn] SF.net SVN: cclib: [290] trunk/test

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

Revision: 290
Author:   baoilleach
Date:     2006-08-07 04:30:23 -0700 (Mon, 07 Aug 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=290&view=rev

Log Message:
-----------
Tests: Updated to test the Jaguar6.5 files as well as the Jaguar4.2 ones.

Modified Paths:
--------------
    trunk/test/testGeoOpt.py
    trunk/test/testSP.py
    trunk/test/testSPun.py
    trunk/test/testall.py

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[cclib-svn] SF.net SVN: cclib: [291] trunk/test

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

Revision: 291
Author:   baoilleach
Date:     2006-08-07 05:50:21 -0700 (Mon, 07 Aug 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=291&view=rev

Log Message:
-----------
Tests: Added tests for gbasis and edited the parsers to agree exactly. Also added gbasis as an option in ccget.

Modified Paths:
--------------
    trunk/src/cclib/parser/gamessparser.py
    trunk/src/cclib/parser/gamessukparser.py
    trunk/src/scripts/ccget
    trunk/test/testall.py

Added Paths:
-----------
    trunk/test/testBasis.py

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[cclib-svn] SF.net SVN: cclib: [293] trunk/test

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

Revision: 293
Author:   baoilleach
Date:     2006-08-07 13:50:34 -0700 (Mon, 07 Aug 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=293&view=rev

Log Message:
-----------
Tests: Updated tests to test the SP calcs for GAMESS-UK that include information on *all* of the virtual orbitals.

Modified Paths:
--------------
    trunk/test/testSP.py
    trunk/test/testSPun.py

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[cclib-svn] SF.net SVN: cclib: [299] trunk/test

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

Revision: 299
Author:   baoilleach
Date:     2006-08-10 13:51:59 -0700 (Thu, 10 Aug 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=299&view=rev

Log Message:
-----------
Renamed guesstype to ccopen.

Modified Paths:
--------------
    trunk/src/cclib/method/volume.py
    trunk/src/cclib/parser/__init__.py
    trunk/src/cclib/parser/utils.py
    trunk/test/regression.py

Added Paths:
-----------
    trunk/test/testccopen.py

Removed Paths:
-------------
    trunk/test/testguesstype.py

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[cclib-svn] SF.net SVN: cclib: [345] trunk/test

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

Revision: 345
          http://svn.sourceforge.net/cclib/?rev=345&view=rev
Author:   baoilleach
Date:     2006-09-25 05:46:18 -0700 (Mon, 25 Sep 2006)

Log Message:
-----------
Tests: Added Molpro to testGeoOpt.py, and to getfile in testall.py.

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


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[cclib-svn] SF.net SVN: cclib: [414] trunk/test

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

Revision: 414
          http://svn.sourceforge.net/cclib/?rev=414&view=rev
Author:   baoilleach
Date:     2006-11-19 10:45:03 -0800 (Sun, 19 Nov 2006)

Log Message:
-----------
Tests: updated references to nmo to use nmo[0] or whatever is appropriate. Also, realised that due to commenting out the Jaguar SPun, it wasn't running the GAMESS-UK tests properly.

Modified Paths:
--------------
    trunk/test/testSP.py
    trunk/test/testSPun.py


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[cclib-svn] SF.net SVN: cclib: [536] trunk/test

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

Revision: 536
          http://svn.sourceforge.net/cclib/?rev=536&view=rev
Author:   baoilleach
Date:     2007-02-21 12:42:14 -0800 (Wed, 21 Feb 2007)

Log Message:
-----------
Using unittest with testcda. Also added a framework for automatically running all 'methods' tests, called methods.py.

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

Added Paths:
-----------
    trunk/test/methods.py


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[cclib-svn] SF.net SVN: cclib: [562] trunk/test

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

Revision: 562
          http://svn.sourceforge.net/cclib/?rev=562&view=rev
Author:   baoilleach
Date:     2007-03-01 05:05:24 -0800 (Thu, 01 Mar 2007)

Log Message:
-----------
testCore,testMP: corrected typos for names of parsers.

Modified Paths:
--------------
    trunk/test/testCore.py
    trunk/test/testMP.py


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[cclib-svn] SF.net SVN: cclib: [608] trunk/test

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

Revision: 608
          http://svn.sourceforge.net/cclib/?rev=608&view=rev
Author:   baoilleach
Date:     2007-03-30 03:28:08 -0700 (Fri, 30 Mar 2007)

Log Message:
-----------
Typos: Need to use standard names for the comp chem programs in the tests, for the test results to be summarised correctly at the end of testall.py.

Modified Paths:
--------------
    trunk/test/testCI.py
    trunk/test/testMP.py


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[cclib-svn] SF.net SVN: cclib: [626] trunk/test

[<la...@us...>]

Revision: 626
          http://svn.sourceforge.net/cclib/?rev=626&view=rev
Author:   langner
Date:     2007-05-15 13:06:25 -0700 (Tue, 15 May 2007)

Log Message:
-----------
Removed some code left over after debugging. Updated and standardized printed summary string for tests.

Modified Paths:
--------------
    trunk/test/bettertest.py
    trunk/test/testBasis.py
    trunk/test/testCC.py
    trunk/test/testCore.py
    trunk/test/testGeoOpt.py
    trunk/test/testSP.py
    trunk/test/testSPun.py
    trunk/test/testvib.py


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[cclib-svn] SF.net SVN: cclib: [628] trunk/test

[<la...@us...>]

Revision: 628
          http://svn.sourceforge.net/cclib/?rev=628&view=rev
Author:   langner
Date:     2007-05-15 18:16:27 -0700 (Tue, 15 May 2007)

Log Message:
-----------
Made method tests more concise (test/methods.py), added CSPA test.

Modified Paths:
--------------
    trunk/test/methods.py
    trunk/test/testcda.py

Added Paths:
-----------
    trunk/test/testpopulation.py

Removed Paths:
-------------
    trunk/test/testMPA.py

Property Changed:
----------------
    trunk/test/testcda.py


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[cclib-svn] SF.net SVN: cclib: [666] trunk/test

[<la...@us...>]

Revision: 666
          http://svn.sourceforge.net/cclib/?rev=666&view=rev
Author:   langner
Date:     2007-06-26 08:12:20 -0700 (Tue, 26 Jun 2007)

Log Message:
-----------
Fixed formatting in visual test output. Small hack in bettertest.TestCase.run() that runs the test only if 'PASS' is not in the test function's docstring - note that the docstring is still printed now.

Modified Paths:
--------------
    trunk/test/bettertest.py
    trunk/test/testSP.py
    trunk/test/testSPun.py
    trunk/test/testall.py


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[cclib-svn] SF.net SVN: cclib: [753] trunk/test

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

Revision: 753
          http://cclib.svn.sourceforge.net/cclib/?rev=753&view=rev
Author:   baoilleach
Date:     2007-09-21 03:44:05 -0700 (Fri, 21 Sep 2007)

Log Message:
-----------
GAMESS-UK tests: Tidying up GAMESS-UK failures due to recent addition of tests.

Modified Paths:
--------------
    trunk/test/testGeoOpt.py
    trunk/test/testSP.py


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