cclib-svn

[cclib-svn] SF.net SVN: cclib:[830] trunk/src/cclib/parser/adfparser.py

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

Revision: 830
          http://cclib.svn.sourceforge.net/cclib/?rev=830&view=rev
Author:   atenderholt
Date:     2008-07-21 21:37:43 +0000 (Mon, 21 Jul 2008)

Log Message:
-----------
ADF parser: implemented etenergies, etoscs, etsyms, and etsecs. have only tested on dvb_td.adfout and a personal research file.

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


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[cclib-svn] SF.net SVN: cclib:[832] trunk/src/cclib/parser/adfparser.py

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Revision: 832
          http://cclib.svn.sourceforge.net/cclib/?rev=832&view=rev
Author:   atenderholt
Date:     2008-07-25 04:07:59 +0000 (Fri, 25 Jul 2008)

Log Message:
-----------
ADF parser: minor fix to (hopefully) handle transitions with multiple symmetries (A' and A")

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


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[cclib-svn] SF.net SVN: cclib:[1000] trunk/src/cclib/parser/adfparser.py

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

Revision: 1000
          http://cclib.svn.sourceforge.net/cclib/?rev=1000&view=rev
Author:   langner
Date:     2012-11-13 22:36:10 +0000 (Tue, 13 Nov 2012)
Log Message:
-----------
Fix parsing of scfenergies in ADF for geomtry optimizations (append final energy after optimization is done)

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

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[cclib-svn] SF.net SVN: cclib:[916] trunk/src/cclib/parser/adfparser.py

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Revision: 916
          http://cclib.svn.sourceforge.net/cclib/?rev=916&view=rev
Author:   atenderholt
Date:     2010-09-20 00:33:03 +0000 (Mon, 20 Sep 2010)

Log Message:
-----------
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.

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


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[cclib-svn] SF.net SVN: cclib:[984] trunk/src/cclib/parser/adfparser.py

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

Revision: 984
          http://cclib.svn.sourceforge.net/cclib/?rev=984&view=rev
Author:   langner
Date:     2012-10-06 10:21:13 +0000 (Sat, 06 Oct 2012)
Log Message:
-----------
Add support form atomcharges (Mulliken) in the ADF parser

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

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