cclib-svn

[cclib-svn] SF.net SVN: cclib:[859] trunk/src/cclib/parser/gaussianparser.py

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

Revision: 859
          http://cclib.svn.sourceforge.net/cclib/?rev=859&view=rev
Author:   langner
Date:     2009-07-20 15:20:58 +0000 (Mon, 20 Jul 2009)

Log Message:
-----------
Small fix to bypass assertion failures for Gaussian ONIOM calcs. Note that this does not mean ONION output is parsed, it merely does not crash cclib.

Modified Paths:
--------------
    trunk/src/cclib/parser/gaussianparser.py


This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.

[cclib-svn] SF.net SVN: cclib:[904] trunk/src/cclib/parser/gaussianparser.py

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

Revision: 904
          http://cclib.svn.sourceforge.net/cclib/?rev=904&view=rev
Author:   langner
Date:     2010-04-07 10:25:47 +0000 (Wed, 07 Apr 2010)

Log Message:
-----------
Partly introduced patch by gmagoon, fixing scfenergies and homos for the regression QVGXLLKOCUKJST-UHFFFAOYAJmult3Fixed.out

Modified Paths:
--------------
    trunk/src/cclib/parser/gaussianparser.py


This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.

[cclib-svn] SF.net SVN: cclib:[907] trunk/src/cclib/parser/gaussianparser.py

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

Revision: 907
          http://cclib.svn.sourceforge.net/cclib/?rev=907&view=rev
Author:   langner
Date:     2010-04-09 14:27:24 +0000 (Fri, 09 Apr 2010)

Log Message:
-----------
Added code for atommasses to Gaussian.

Modified Paths:
--------------
    trunk/src/cclib/parser/gaussianparser.py


This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.

[cclib-svn] SF.net SVN: cclib:[949] trunk/src/cclib/parser/gaussianparser.py

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

Revision: 949
          http://cclib.svn.sourceforge.net/cclib/?rev=949&view=rev
Author:   langner
Date:     2011-07-17 20:23:52 +0000 (Sun, 17 Jul 2011)

Log Message:
-----------
Fixed bug 1756789: moenergies will contain numpy.nan when Gaussian prints garbage.

Modified Paths:
--------------
    trunk/src/cclib/parser/gaussianparser.py


This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.

[cclib-svn] SF.net SVN: cclib:[954] trunk/src/cclib/parser/gaussianparser.py

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

Revision: 954
          http://cclib.svn.sourceforge.net/cclib/?rev=954&view=rev
Author:   langner
Date:     2012-01-29 21:04:22 +0000 (Sun, 29 Jan 2012)
Log Message:
-----------
Add warning about missing basis functions in overlap matrix block

Modified Paths:
--------------
    trunk/src/cclib/parser/gaussianparser.py

This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.

[cclib-svn] SF.net SVN: cclib:[969] trunk/src/cclib/parser/gaussianparser.py

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

Revision: 969
          http://cclib.svn.sourceforge.net/cclib/?rev=969&view=rev
Author:   atenderholt
Date:     2012-07-02 21:29:54 +0000 (Mon, 02 Jul 2012)
Log Message:
-----------
Gaussian parser: modify __main__ to allow additional cmd-line args

* If one argument, assume filename and attempt to parse
* If extra arguments, assume these are cclib data attributes, and
  print these if they are in the resulting ccData object

Modified Paths:
--------------
    trunk/src/cclib/parser/gaussianparser.py

This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.

[cclib-svn] SF.net SVN: cclib:[970] trunk/src/cclib/parser/gaussianparser.py

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

Revision: 970
          http://cclib.svn.sourceforge.net/cclib/?rev=970&view=rev
Author:   atenderholt
Date:     2012-07-02 21:56:32 +0000 (Mon, 02 Jul 2012)
Log Message:
-----------
Gaussian parser: minor fix to allow anti-ferromagentic coupling in fragments

Modified Paths:
--------------
    trunk/src/cclib/parser/gaussianparser.py

This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.

[cclib-svn] SF.net SVN: cclib:[971] trunk/src/cclib/parser/gaussianparser.py

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

Revision: 971
          http://cclib.svn.sourceforge.net/cclib/?rev=971&view=rev
Author:   atenderholt
Date:     2012-07-03 00:01:21 +0000 (Tue, 03 Jul 2012)
Log Message:
-----------
Gaussian parser: fix to skip parsing MO coeffs from fragment calculations

* Gaussian 09 supports fragment guess wavefunctions, which gives output
  similar to counterpoise calculations. This framework is used to skip
  parsing the fragment MO coeffs.
* Add a small check to make sure nmo isn't re-assigned like was done for
  nbasis.

Modified Paths:
--------------
    trunk/src/cclib/parser/gaussianparser.py

This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.

[cclib-svn] SF.net SVN: cclib:[972] trunk/src/cclib/parser/gaussianparser.py

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

Revision: 972
          http://cclib.svn.sourceforge.net/cclib/?rev=972&view=rev
Author:   atenderholt
Date:     2012-07-03 21:31:20 +0000 (Tue, 03 Jul 2012)
Log Message:
-----------
Gaussian parser: a fix to parsing aooverlaps for mulit-fragment calcs

* Following previous commits, keep overlap matrices from subsequent
  fragment output for counterpoise and multi-fragment guess calcs

Modified Paths:
--------------
    trunk/src/cclib/parser/gaussianparser.py

This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.

[cclib-svn] SF.net SVN: cclib:[981] trunk/src/cclib/parser/gaussianparser.py

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

Revision: 981
          http://cclib.svn.sourceforge.net/cclib/?rev=981&view=rev
Author:   langner
Date:     2012-10-06 09:50:31 +0000 (Sat, 06 Oct 2012)
Log Message:
-----------
Add support form atomcharges (Mulliken) or Gaussian

Modified Paths:
--------------
    trunk/src/cclib/parser/gaussianparser.py

This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.

[cclib-svn] SF.net SVN: cclib:[1061] trunk/src/cclib/parser/gaussianparser.py

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

Revision: 1061
          http://sourceforge.net/p/cclib/code/1061
Author:   langner
Date:     2013-09-18 22:10:55 +0000 (Wed, 18 Sep 2013)
Log Message:
-----------
Parse natural atom charges for Gaussian (request of Fedor Zhuravlev

Modified Paths:
--------------
    trunk/src/cclib/parser/gaussianparser.py

This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.