cclib-svn

[cclib-svn] SF.net SVN: cclib: [399] trunk/src/cclib/parser/gamessukparser.py

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

Revision: 399
          http://svn.sourceforge.net/cclib/?rev=399&view=rev
Author:   atenderholt
Date:     2006-10-30 18:24:16 -0800 (Mon, 30 Oct 2006)

Log Message:
-----------
GAMESS-UK: Added coreeelctrons attribute, although not interesting as we have no test files with frozen cores

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


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[cclib-svn] SF.net SVN: cclib: [415] trunk/src/cclib/parser/gamessukparser.py

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

Revision: 415
          http://svn.sourceforge.net/cclib/?rev=415&view=rev
Author:   baoilleach
Date:     2006-11-19 10:46:54 -0800 (Sun, 19 Nov 2006)

Log Message:
-----------
GAMESS UK parser: Some changes were implemented to update nmo to the new definition, but more remains to be done, since a single test still fails.

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


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[cclib-svn] SF.net SVN: cclib: [427] trunk/src/cclib/parser/gamessukparser.py

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

Revision: 427
          http://svn.sourceforge.net/cclib/?rev=427&view=rev
Author:   baoilleach
Date:     2006-11-28 07:03:22 -0800 (Tue, 28 Nov 2006)

Log Message:
-----------
Bug fix GAMESS-UK: atomnos was not being extracted at all! An empty list was just created.

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


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[cclib-svn] SF.net SVN: cclib: [428] trunk/src/cclib/parser/gamessukparser.py

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

Revision: 428
          http://svn.sourceforge.net/cclib/?rev=428&view=rev
Author:   baoilleach
Date:     2006-11-28 07:16:11 -0800 (Tue, 28 Nov 2006)

Log Message:
-----------
Added vibcarts to GAMESS-UK: Note to self; need to rename all instances of vibcarts to vibdisps.

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


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[cclib-svn] SF.net SVN: cclib: [431] trunk/src/cclib/parser/gamessukparser.py

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

Revision: 431
          http://svn.sourceforge.net/cclib/?rev=431&view=rev
Author:   baoilleach
Date:     2006-11-29 12:24:56 -0800 (Wed, 29 Nov 2006)

Log Message:
-----------
Bug fix for vibfreqs and vibirs GAMESS-UK: Was extracting 59 vibfreqs and vibirs (instead of 54). Fixed.

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


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[cclib-svn] SF.net SVN: cclib: [524] trunk/src/cclib/parser/gamessukparser.py

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

Revision: 524
          http://svn.sourceforge.net/cclib/?rev=524&view=rev
Author:   langner
Date:     2007-02-18 07:09:17 -0800 (Sun, 18 Feb 2007)

Log Message:
-----------
GAMESS-UK parser: code for parsing mpenergies; small hack to scfenergies parsing code also needed.

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


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[cclib-svn] SF.net SVN: cclib: [551] trunk/src/cclib/parser/gamessukparser.py

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

Revision: 551
          http://svn.sourceforge.net/cclib/?rev=551&view=rev
Author:   baoilleach
Date:     2007-02-27 08:22:19 -0800 (Tue, 27 Feb 2007)

Log Message:
-----------
GAMESS-UK: Adding coreelectrons. Now passes test.

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


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[cclib-svn] SF.net SVN: cclib: [637] trunk/src/cclib/parser/gamessukparser.py

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

Revision: 637
          http://svn.sourceforge.net/cclib/?rev=637&view=rev
Author:   langner
Date:     2007-06-01 11:38:35 -0700 (Fri, 01 Jun 2007)

Log Message:
-----------
Code for atombasis in GAMESS-UK parser.

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


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[cclib-svn] SF.net SVN: cclib: [717] trunk/src/cclib/parser/gamessukparser.py

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

Revision: 717
          http://cclib.svn.sourceforge.net/cclib/?rev=717&view=rev
Author:   baoilleach
Date:     2007-08-09 00:00:24 -0700 (Thu, 09 Aug 2007)

Log Message:
-----------
Fixed bug in GAMESSUK parser: The parser assumed that there were twelve columns of data in the overlap matrix.

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


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