[cclib-svn] SF.net SVN: cclib: [32] trunk/test

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

Revision: 32
Author:   baoilleach
Date:     2006-03-19 12:10:58 -0800 (Sun, 19 Mar 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=32&view=rev

Log Message:
-----------
Adding a couple of tests

Added Paths:
-----------
    trunk/test/parseGAMESS.py
    trunk/test/parseGaussian.py
    trunk/test/testall.py
Added: trunk/test/parseGAMESS.py
===================================================================
--- trunk/test/parseGAMESS.py	                        (rev 0)
+++ trunk/test/parseGAMESS.py	2006-03-19 20:10:58 UTC (rev 32)
@@ -0,0 +1,17 @@
+import os
+from cclib.parser import GAMESS
+
+os.chdir(os.path.join("..","data","GAMESS"))
+
+for file in ["ex.out","WinGAMESS.log","exam01.out"]:
+	t = GAMESS(file)
+	t.parse()
+
+os.chdir("basicPCGAMESS")
+
+for file in ["dvb_gopt.out","dvb_sp.out","dvb_ir.out","dvb_raman.out",
+             "dvb_un_sp.out"]:
+	t = GAMESS(file)
+	t.parse()
+
+


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

Added: trunk/test/parseGaussian.py
===================================================================
--- trunk/test/parseGaussian.py	                        (rev 0)
+++ trunk/test/parseGaussian.py	2006-03-19 20:10:58 UTC (rev 32)
@@ -0,0 +1,13 @@
+import os
+from cclib.parser import G03
+
+os.chdir(os.path.join("..","data","Gaussian"))
+
+os.chdir("basicGaussian03")
+
+for file in ["dvb_gopt.out","dvb_sp.out","dvb_ir.out","dvb_raman.out",
+             "dvb_un_sp.out"]:
+	t = G03(file)
+	t.parse()
+
+


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

Added: trunk/test/testall.py
===================================================================
--- trunk/test/testall.py	                        (rev 0)
+++ trunk/test/testall.py	2006-03-19 20:10:58 UTC (rev 32)
@@ -0,0 +1,27 @@
+import os
+from cclib.parser import GAMESS,G03
+
+os.chdir(os.path.join("..","data"))
+
+testfiles = [G03(os.path.join("Gaussian","basicGaussian03","dvb_gopt.out")),
+             GAMESS(os.path.join("GAMESS","basicPCGAMESS","dvb_gopt_a.out"))]
+
+for testfile in testfiles:
+	testfile.logger.setLevel(0)
+	testfile.parse()
+
+attribs = ['natom','homos','nbasis']
+for attrib in attribs:
+	print attrib,
+	for testfile in testfiles:
+		print testfile.__getattribute__(attrib),
+	print
+
+print "Energy of optimised molecule",
+for testfile in testfiles:
+	print testfile.scfenergies[-1],
+print
+print "Energy of HOMO",
+for testfile in testfiles:
+	print testfile.moenergies[0,testfile.homos[0]],
+print


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


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