cclib-svn

[cclib-svn] SF.net SVN: cclib:[862] trunk/src/cclib/parser/orcaparser.py

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

Revision: 862
          http://cclib.svn.sourceforge.net/cclib/?rev=862&view=rev
Author:   langner
Date:     2009-07-20 21:08:21 +0000 (Mon, 20 Jul 2009)

Log Message:
-----------
Rely on numpy only (no Numeric support) in ORCA parser.

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


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[cclib-svn] SF.net SVN: cclib:[922] trunk/src/cclib/parser/orcaparser.py

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

Revision: 922
          http://cclib.svn.sourceforge.net/cclib/?rev=922&view=rev
Author:   langner
Date:     2011-01-03 15:06:56 +0000 (Mon, 03 Jan 2011)

Log Message:
-----------
Applied patch to ORCA parser for bug #3077163 sent by Benjamin Stein.

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


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[cclib-svn] SF.net SVN: cclib:[975] trunk/src/cclib/parser/orcaparser.py

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

Revision: 975
          http://cclib.svn.sourceforge.net/cclib/?rev=975&view=rev
Author:   atenderholt
Date:     2012-07-14 04:40:50 +0000 (Sat, 14 Jul 2012)
Log Message:
-----------
ORCA: parse file/attributes when called directly from command line

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

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[cclib-svn] SF.net SVN: cclib:[997] trunk/src/cclib/parser/orcaparser.py

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

Revision: 997
          http://cclib.svn.sourceforge.net/cclib/?rev=997&view=rev
Author:   langner
Date:     2012-11-06 00:11:15 +0000 (Tue, 06 Nov 2012)
Log Message:
-----------
ORCA: Grab value from last SCF cycle when not converged (fixes bug 3184890)

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

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[cclib-svn] SF.net SVN: cclib:[1070] trunk/src/cclib/parser/orcaparser.py

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

Revision: 1070
          http://sourceforge.net/p/cclib/code/1070
Author:   atenderholt
Date:     2013-11-26 02:48:18 +0000 (Tue, 26 Nov 2013)
Log Message:
-----------
ORCA: add the parse_scf_extended_format function.

* Fixes parse error with prova.out, and doesn't seem to affect core
  or regression files.

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

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[cclib-svn] SF.net SVN: cclib:[998] trunk/src/cclib/parser/orcaparser.py

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

Revision: 998
          http://cclib.svn.sourceforge.net/cclib/?rev=998&view=rev
Author:   langner
Date:     2012-11-06 00:28:45 +0000 (Tue, 06 Nov 2012)
Log Message:
-----------
Clean up ORCA parser a bit

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

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[cclib-svn] SF.net SVN: cclib:[1033] trunk/src/cclib/parser/orcaparser.py

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

Revision: 1033
          http://sourceforge.net/p/cclib/code/1033
Author:   atenderholt
Date:     2013-02-10 01:06:38 +0000 (Sun, 10 Feb 2013)
Log Message:
-----------
Add progress info (Overlap and Coefficients) to the Orca parser

* Tested with a somewhat large file I have, and it shows useful
  progress.

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

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[cclib-svn] SF.net SVN: cclib:[1065] trunk/src/cclib/parser/orcaparser.py

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

Revision: 1065
          http://sourceforge.net/p/cclib/code/1065
Author:   atenderholt
Date:     2013-11-24 22:36:04 +0000 (Sun, 24 Nov 2013)
Log Message:
-----------
ORCA parser: parse vibdisps (port from python2 branch)

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

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[cclib-svn] SF.net SVN: cclib:[1066] trunk/src/cclib/parser/orcaparser.py

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

Revision: 1066
          http://sourceforge.net/p/cclib/code/1066
Author:   atenderholt
Date:     2013-11-24 23:05:59 +0000 (Sun, 24 Nov 2013)
Log Message:
-----------
ORCA: drop the first six vib modes/freqs/disps corresponding rots/trans

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

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[cclib-svn] SF.net SVN: cclib:[1069] trunk/src/cclib/parser/orcaparser.py

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Revision: 1069
          http://sourceforge.net/p/cclib/code/1069
Author:   atenderholt
Date:     2013-11-25 00:13:16 +0000 (Mon, 25 Nov 2013)
Log Message:
-----------
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.

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

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