cclib-svn

[cclib-svn] SF.net SVN: cclib:[1073] branches/python2

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Revision: 1073
          http://sourceforge.net/p/cclib/code/1073
Author:   atenderholt
Date:     2013-11-29 16:49:19 +0000 (Fri, 29 Nov 2013)
Log Message:
-----------
Merged revisions 1049,1068 via svnmerge from 
svn+ssh://ate...@sv.../p/cclib/code/trunk

........
  r1049 | atenderholt | 2013-04-18 14:20:32 -0700 (Thu, 18 Apr 2013) | 3 lines
  
  Adding a regression file provided by Scott McKechnie (IndoGuess)
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  r1068 | atenderholt | 2013-11-24 15:58:12 -0800 (Sun, 24 Nov 2013) | 3 lines
  
  Adding an ORCA file provided by Melchor Sanchez (SCF convergence issue)
........

Revision Links:
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    http://sourceforge.net/p/cclib/code/1049
    http://sourceforge.net/p/cclib/code/1068

Modified Paths:
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    branches/python2/data/regressionfiles.txt
    branches/python2/test/regression.py

Property Changed:
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    branches/python2/

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[cclib-svn] SF.net SVN: cclib:[1074] branches/python2

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Revision: 1074
          http://sourceforge.net/p/cclib/code/1074
Author:   atenderholt
Date:     2013-11-29 19:43:52 +0000 (Fri, 29 Nov 2013)
Log Message:
-----------
Merged revisions 1060 via svnmerge from 
svn+ssh://ate...@sv.../p/cclib/code/trunk

* Note: most of the inputfile.next() statements have been converted to
  next(inputfile). This is ok for Python >2.6.

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  r1060 | langner | 2013-09-05 20:22:35 -0700 (Thu, 05 Sep 2013) | 1 line
  
  Add parse and assert for nbasis in AM1 logs for ORCA (fixes bug report by Julien Id?\195?\169)
........

Revision Links:
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    http://sourceforge.net/p/cclib/code/1060

Modified Paths:
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    branches/python2/src/cclib/parser/orcaparser.py

Property Changed:
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    branches/python2/

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[cclib-svn] SF.net SVN: cclib:[1075] branches/python2

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Revision: 1075
          http://sourceforge.net/p/cclib/code/1075
Author:   atenderholt
Date:     2013-11-29 19:56:17 +0000 (Fri, 29 Nov 2013)
Log Message:
-----------
Merged revisions 1061-1063 via svnmerge from 
svn+ssh://ate...@sv.../p/cclib/code/trunk

* Note: the inputfile.next() statements have been converted to
  next(inputfile). This should be ok for Python >2.6.

........
  r1061 | langner | 2013-09-18 15:10:55 -0700 (Wed, 18 Sep 2013) | 1 line
  
  Parse natural atom charges for Gaussian (request of Fedor Zhuravlev
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  r1062 | langner | 2013-09-18 20:04:06 -0700 (Wed, 18 Sep 2013) | 1 line
  
  Test for at least Mulliken atomcharges, assume they are always present
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  r1063 | langner | 2013-09-18 20:38:41 -0700 (Wed, 18 Sep 2013) | 1 line
  
  Some final touches to atomcharges parsing in GAMESS-US
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Revision Links:
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    http://sourceforge.net/p/cclib/code/1061
    http://sourceforge.net/p/cclib/code/1062
    http://sourceforge.net/p/cclib/code/1063

Modified Paths:
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    branches/python2/src/cclib/parser/gamessparser.py
    branches/python2/src/cclib/parser/gaussianparser.py
    branches/python2/test/testSP.py

Property Changed:
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    branches/python2/

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[cclib-svn] SF.net SVN: cclib:[1076] branches/python2

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Revision: 1076
          http://sourceforge.net/p/cclib/code/1076
Author:   atenderholt
Date:     2013-12-02 00:21:12 +0000 (Mon, 02 Dec 2013)
Log Message:
-----------
Merged revisions 1064 via svnmerge from 
svn+ssh://ate...@sv.../p/cclib/code/trunk

........
  r1064 | baoilleach | 2013-10-30 14:54:42 -0700 (Wed, 30 Oct 2013) | 1 line
  
  Fix vibfreqs parsing problem for Gaussian 09 IRC calculation. Add test file from Clyde Fare and regression test.
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Revision Links:
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    http://sourceforge.net/p/cclib/code/1064

Modified Paths:
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    branches/python2/data/regressionfiles.txt
    branches/python2/src/cclib/parser/gaussianparser.py
    branches/python2/test/regression.py

Property Changed:
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    branches/python2/

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[cclib-svn] SF.net SVN: cclib:[1078] branches/python2

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Revision: 1078
          http://sourceforge.net/p/cclib/code/1078
Author:   atenderholt
Date:     2013-12-02 18:52:33 +0000 (Mon, 02 Dec 2013)
Log Message:
-----------
Merged revisions 1066 via svnmerge from 
svn+ssh://ate...@sv.../p/cclib/code/trunk

Also merges back in parsing of Normal Modes, which was dropped during a
previous merge.

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  r1066 | atenderholt | 2013-11-24 15:05:59 -0800 (Sun, 24 Nov 2013) | 3 lines
  
  ORCA: drop the first six vib modes/freqs/disps corresponding rots/trans
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Revision Links:
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    http://sourceforge.net/p/cclib/code/1066

Modified Paths:
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    branches/python2/src/cclib/parser/orcaparser.py

Property Changed:
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    branches/python2/

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[cclib-svn] SF.net SVN: cclib:[1079] branches/python2

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Revision: 1079
          http://sourceforge.net/p/cclib/code/1079
Author:   atenderholt
Date:     2013-12-02 18:58:36 +0000 (Mon, 02 Dec 2013)
Log Message:
-----------
Merged revisions 1069-1070 via svnmerge from 
svn+ssh://ate...@sv.../p/cclib/code/trunk

........
  r1069 | atenderholt | 2013-11-24 16:13:16 -0800 (Sun, 24 Nov 2013) | 7 lines
  
  ORCA parser: create new function in prep of handling dual SCF formats
  
  Added parse_scf_condensed_format(self, inputfile, line), and moved
  original code to parse SCF convergence information here.
........
  r1070 | atenderholt | 2013-11-25 18:48:18 -0800 (Mon, 25 Nov 2013) | 6 lines
  
  ORCA: add the parse_scf_extended_format function.
  
  * Fixes parse error with prova.out, and doesn't seem to affect core
    or regression files.
........

Revision Links:
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    http://sourceforge.net/p/cclib/code/1069
    http://sourceforge.net/p/cclib/code/1070

Modified Paths:
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    branches/python2/src/cclib/parser/orcaparser.py

Property Changed:
----------------
    branches/python2/

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