[cclib-svn] SF.net SVN: cclib: [146] branches/cclib-0.5-prerelease/test

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

Revision: 146
Author:   baoilleach
Date:     2006-05-22 08:16:25 -0700 (Mon, 22 May 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=146&view=rev

Log Message:
-----------
Removed all mention of scftargets and scfvalues from ADF parser and the tests, as we haven't yet gotten an answer from ADF as to how this works.

Modified Paths:
--------------
    branches/cclib-0.5-prerelease/src/cclib/parser/adfparser.py
    branches/cclib-0.5-prerelease/test/testGeoOpt.py
Modified: branches/cclib-0.5-prerelease/src/cclib/parser/adfparser.py
===================================================================
--- branches/cclib-0.5-prerelease/src/cclib/parser/adfparser.py	2006-05-22 15:10:43 UTC (rev 145)
+++ branches/cclib-0.5-prerelease/src/cclib/parser/adfparser.py	2006-05-22 15:16:25 UTC (rev 146)
@@ -25,7 +25,6 @@
 
 class ADF(logfileparser.Logfile):
     """An ADF log file"""
-    SCFCNV,SCFCNV2 = range(2) #used to index self.scftargets[]
     maxelem,norm = range(2) # used to index scf.values
     def __init__(self,*args):
 
@@ -130,47 +129,6 @@
                 self.natom=len(self.atomnos)
                 self.logger.info("Creating attribute natom: %d" % self.natom)
                 
-            if line[1:22]=="S C F   U P D A T E S":
-# find targets for SCF convergence (QM calcs)
-
-                if not hasattr(self,"scftargets"):
-                    self.logger.info("Creating attribute scftargets[]")
-                    self.scftargets = Numeric.array([0.0, 0.0],'f')
-
-                #underline, blank, nr
-                for i in range(3): inputfile.next()
-
-                line=inputfile.next()
-                self.scftargets[ADF.maxelem] = float(line.split()[2])
-                self.scftargets[ADF.norm] = self.scftargets[ADF.maxelem]*10
-              
-            if line[1:11]=="CYCLE    1":
-              
-                if self.progress and random.random() < fupdate:
-                    step=inputfile.tell()
-                    if step!=oldstep:
-                        self.progress.update(step, "QM Convergence")
-                        oldstep=step
-              
-                newlist = []
-                line=inputfile.next()
-
-                while line.find("SCF CONVERGED")==-1:
-                    if line[4:12]=="SCF test":
-                        if not hasattr(self,"scfvalues"):
-                            self.logger.info("Creating attribute scfvalues")
-                            self.scfvalues = []
-                                                
-                        info = line.split()
-                        newlist.append([float(info[4]),abs(float(info[6]))])
-                    try:
-                        line=inputfile.next()
-                    except StopIteration: #EOF reached?
-                        break            
-
-                if hasattr(self,"scfvalues"):
-                    self.scfvalues.append(newlist)
-              
 #             if line[1:10]=='Cycle   1':
 # # Extract SCF convergence information (QM calcs)
 #                 if self.progress and random.random()<fupdate:
@@ -655,7 +613,6 @@
             
         if hasattr(self,"geovalues"): self.geovalues = Numeric.array(self.geovalues,"f")
         if hasattr(self,"scfenergies"): self.scfenergies = Numeric.array(self.scfenergies,"f")
-        if hasattr(self,"scfvalues"): self.scfvalues = [Numeric.array(x,"f") for x in self.scfvalues]
         self.parsed = True
         if hasattr(self,"moenergies"): self.nmo = len(self.moenergies[0])
 

Modified: branches/cclib-0.5-prerelease/test/testGeoOpt.py
===================================================================
--- branches/cclib-0.5-prerelease/test/testGeoOpt.py	2006-05-22 15:10:43 UTC (rev 145)
+++ branches/cclib-0.5-prerelease/test/testGeoOpt.py	2006-05-22 15:16:25 UTC (rev 146)
@@ -77,9 +77,11 @@
         self.data = getfile(ADF,"basicADF2004.01","dvb_gopt_b.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))
+        """ADF does not have scf values...OK?"""
+        self.assert_(True)
+    def testscfvaluetype(self):
+        """ADF does not have scf values...OK?"""
+        self.assert_(True)
 
 names = [ "Gaussian", "PCGamess", "GAMESS", "ADF" ]
 tests = [ GaussianGeoOptTest, PCGamessGeoOptTest,


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