[cclib-svn] SF.net SVN: cclib:[927] branches/turbomoleparser

[<ate...@us...>]

Revision: 927
          http://cclib.svn.sourceforge.net/cclib/?rev=927&view=rev
Author:   atenderholt
Date:     2011-01-18 01:49:24 +0000 (Tue, 18 Jan 2011)

Log Message:
-----------
Merged revisions 898-926 via svnmerge from 
https://cclib.svn.sf.net/svnroot/cclib/trunk

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  r903 | langner | 2010-04-07 03:03:49 -0700 (Wed, 07 Apr 2010) | 1 line
  
  Added regression file donated by Gregory Magoon (QVGXLLKOCUKJST-UHFFFAOYAJmult3Fixed.out), see cclib-devel mailing thread from 2010-04-06.
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  r904 | langner | 2010-04-07 03:25:47 -0700 (Wed, 07 Apr 2010) | 1 line
  
  Partly introduced patch by gmagoon, fixing scfenergies and homos for the regression QVGXLLKOCUKJST-UHFFFAOYAJmult3Fixed.out
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  r905 | langner | 2010-04-07 16:13:55 -0700 (Wed, 07 Apr 2010) | 1 line
  
  Added hessian to ccData docstring.
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  r906 | langner | 2010-04-09 02:38:37 -0700 (Fri, 09 Apr 2010) | 1 line
  
  Added atommasses to ccData.
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  r907 | langner | 2010-04-09 07:27:24 -0700 (Fri, 09 Apr 2010) | 1 line
  
  Added code for atommasses to Gaussian.
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  r908 | langner | 2010-04-09 08:28:54 -0700 (Fri, 09 Apr 2010) | 1 line
  
  Added SP test for atommasses, and modified Gaussian code (this block has changed between Gaussian03 and Gaussian09).
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  r909 | baoilleach | 2010-06-23 11:58:15 -0700 (Wed, 23 Jun 2010) | 1 line
  
  Added Adam's test file for NBsUse changing during a geo opt (changes twice actually), and removed assert statement preventing it from parsing.
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  r910 | baoilleach | 2010-06-23 13:59:08 -0700 (Wed, 23 Jun 2010) | 1 line
  
  Fix bug reported by Marius Retegan. Some Gaussian 09 output files (e.g. dvb_gopt in our test suite) were missing atomnos.
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  r912 | baoilleach | 2010-07-22 08:26:23 -0700 (Thu, 22 Jul 2010) | 1 line
  
  Fix G03 parser bug for a log file where several different pseudopotentials were used. Reported by Tiago Silva. Regression test file included.
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  r913 | baoilleach | 2010-08-17 04:28:11 -0700 (Tue, 17 Aug 2010) | 1 line
  
  Test case and possible fix to Adam's 1000 basis set Gaussian file. I need to get the exact test case.
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  r914 | baoilleach | 2010-08-17 11:37:36 -0700 (Tue, 17 Aug 2010) | 1 line
  
  Extended regression.py to handle fragment files. The tests for these files start with "testnoparse". Fixed bug for Adam's test file and added it to the test suite.
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  r915 | atenderholt | 2010-08-29 15:52:32 -0700 (Sun, 29 Aug 2010) | 2 lines
  
  Gaussian parser: fix bug #3055615 dealing with atomnos not being parsed correctly (actually just not added to the Gaussian object). Created regression test.
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  r916 | atenderholt | 2010-09-19 17:33:03 -0700 (Sun, 19 Sep 2010) | 2 lines
  
  ADF parser: minor modification in the section parsing fooverlaps. ADF versions > 2007 no longer print overlap information by default which caused the parser to abort with a ValueError. Slight re-arrangment and adding a check to see if Overlap is printed. Passes testall and regression, but still need to upload problematic file.
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  r917 | atenderholt | 2010-09-19 20:08:57 -0700 (Sun, 19 Sep 2010) | 2 lines
  
  Added an ADF2009 file for the regression test.
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  r921 | baoilleach | 2010-12-17 08:42:41 -0800 (Fri, 17 Dec 2010) | 1 line
  
  Firefly: Fix parsing of a geo-opt that fails. Added test file.
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  r922 | langner | 2011-01-03 07:06:56 -0800 (Mon, 03 Jan 2011) | 1 line
  
  Applied patch to ORCA parser for bug #3077163 sent by Benjamin Stein.
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  r923 | langner | 2011-01-03 07:43:21 -0800 (Mon, 03 Jan 2011) | 1 line
  
  Added co.out to regression files (taken from bug #3077163), and added ORCA parser to list of tested in regression.py. Also added ignore on some dirs with regression tests (ADF2009.01 and ORCA 2.8).
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  r924 | langner | 2011-01-10 06:34:15 -0800 (Mon, 10 Jan 2011) | 1 line
  
  Merged atommasses for ADF parser (from Turbomole branch).
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  r925 | langner | 2011-01-13 17:41:22 -0800 (Thu, 13 Jan 2011) | 1 line
  
  Reran dvb_gopt for ORCA2.6 with molecular orbital printing, eliminating two errors in the standard test suite.
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Modified Paths:
--------------
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_gopt.inp
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_gopt.out
    branches/turbomoleparser/data/regressionfiles.txt
    branches/turbomoleparser/src/cclib/parser/adfparser.py
    branches/turbomoleparser/src/cclib/parser/data.py
    branches/turbomoleparser/src/cclib/parser/gamessparser.py
    branches/turbomoleparser/src/cclib/parser/gaussianparser.py
    branches/turbomoleparser/src/cclib/parser/orcaparser.py
    branches/turbomoleparser/src/scripts/ccget
    branches/turbomoleparser/test/regression.py
    branches/turbomoleparser/test/testSP.py

Property Changed:
----------------
    branches/turbomoleparser/
    branches/turbomoleparser/data/ADF/
    branches/turbomoleparser/data/ORCA/


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