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From: <bao...@us...> - 2006-07-28 08:40:17
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Revision: 272 Author: baoilleach Date: 2006-07-28 01:40:07 -0700 (Fri, 28 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=272&view=rev Log Message: ----------- Gaussian: Added ability to extract basis functions. For the moment I've named the results gbasis. 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. |
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From: <bao...@us...> - 2006-07-28 21:17:10
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Revision: 269 Author: baoilleach Date: 2006-07-26 23:40:45 -0700 (Wed, 26 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=269&view=rev Log Message: ----------- Gaussian: Fixed bug in parsing scf values. Was not extracting the delta energy value. 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. |
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From: <bao...@us...> - 2006-08-02 11:51:54
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Revision: 277 Author: baoilleach Date: 2006-08-02 04:51:47 -0700 (Wed, 02 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=277&view=rev Log Message: ----------- Gaussian: Removed debugging print statement 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. |
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From: <bao...@us...> - 2006-10-18 11:19:56
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Revision: 374
http://svn.sourceforge.net/cclib/?rev=374&view=rev
Author: baoilleach
Date: 2006-10-18 04:19:41 -0700 (Wed, 18 Oct 2006)
Log Message:
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Bugfix for coreelectrons parsing in Gaussian: replaced "break" by "continue"...or else the program stops parsing after it finds the coreelectrons.
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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From: <bao...@us...> - 2006-10-31 09:35:15
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Revision: 400
http://svn.sourceforge.net/cclib/?rev=400&view=rev
Author: baoilleach
Date: 2006-10-31 01:34:14 -0800 (Tue, 31 Oct 2006)
Log Message:
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Bug Fix: Dermot Brougham emailed me a single point Gaussian calculation where the input coordinates are described by a z-matrix...it didn't parse. This needs some more work to verify that z-matrix optimizations parse correctly. I also need to recreate the bug using a smaller log file.
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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From: <bao...@us...> - 2006-11-26 16:03:47
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Revision: 423
http://svn.sourceforge.net/cclib/?rev=423&view=rev
Author: baoilleach
Date: 2006-11-26 08:03:41 -0800 (Sun, 26 Nov 2006)
Log Message:
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Added vibcarts for Gaussian.
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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From: <bao...@us...> - 2006-11-27 07:58:43
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Revision: 425
http://svn.sourceforge.net/cclib/?rev=425&view=rev
Author: baoilleach
Date: 2006-11-26 23:58:42 -0800 (Sun, 26 Nov 2006)
Log Message:
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Bugfix for vibcarts in Gaussian: Changed append to extend and now it works perfectly.
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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From: <ate...@us...> - 2007-01-22 21:55:57
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Revision: 460
http://svn.sourceforge.net/cclib/?rev=460&view=rev
Author: atenderholt
Date: 2007-01-22 13:55:49 -0800 (Mon, 22 Jan 2007)
Log Message:
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Adding support for parsing MP2 energies to the Gaussian parser (from Karol Langner)
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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From: <la...@us...> - 2007-03-01 12:03:05
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Revision: 559
http://svn.sourceforge.net/cclib/?rev=559&view=rev
Author: langner
Date: 2007-03-01 04:03:00 -0800 (Thu, 01 Mar 2007)
Log Message:
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Fixed compatibility of parsing mpenergies and ccenergies in Gaussian parser.
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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From: <bao...@us...> - 2007-04-24 08:55:53
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Revision: 610
http://svn.sourceforge.net/cclib/?rev=610&view=rev
Author: baoilleach
Date: 2007-04-24 01:48:47 -0700 (Tue, 24 Apr 2007)
Log Message:
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G03 parser bugfix contd: To avoid printing out extra log messages, I needed to change things around a bit. Previously, a log message was shown twice saying that mocoeffs was being created (which it shouldn't be).
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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From: <la...@us...> - 2007-06-28 15:45:43
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Revision: 667
http://svn.sourceforge.net/cclib/?rev=667&view=rev
Author: langner
Date: 2007-06-28 08:45:40 -0700 (Thu, 28 Jun 2007)
Log Message:
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Fixed regression Gaussian98/test_H2, effectively rewriting the IR/Raman frequency block in the Gaussian parser - it is a bit more general now.
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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From: <bao...@us...> - 2007-06-30 19:29:42
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Revision: 668
http://svn.sourceforge.net/cclib/?rev=668&view=rev
Author: baoilleach
Date: 2007-06-30 12:29:41 -0700 (Sat, 30 Jun 2007)
Log Message:
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Improved the handling of exotic symmetries based on a test file sent by a GaussSum user, Venkataramanan.
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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From: <ate...@us...> - 2007-09-06 00:40:45
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Revision: 750
http://cclib.svn.sourceforge.net/cclib/?rev=750&view=rev
Author: atenderholt
Date: 2007-09-05 17:40:43 -0700 (Wed, 05 Sep 2007)
Log Message:
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Gaussian parser: fixed bug (#1775665) with empty mosyms when using SCF=QC; still need to add test file
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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From: <la...@us...> - 2007-09-27 18:08:14
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Revision: 762
http://cclib.svn.sourceforge.net/cclib/?rev=762&view=rev
Author: langner
Date: 2007-09-27 11:08:09 -0700 (Thu, 27 Sep 2007)
Log Message:
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One more conditioned return to cope with counterpoise calcualtions and parse only the entire basis set (the logical choice). Parsing output from such jobs still gives non-standard results for other attributes (scfenergies, etc.), since they are parsed for both the supermolecule and all fragments.
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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From: <ate...@us...> - 2008-05-30 00:11:30
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Revision: 814
http://cclib.svn.sourceforge.net/cclib/?rev=814&view=rev
Author: atenderholt
Date: 2008-05-29 17:11:28 -0700 (Thu, 29 May 2008)
Log Message:
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Bug fix, gaussian: frequency displacements were not parsed correctly when that section of the code was re-written back around revision 667 (i think).
Revision Links:
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http://cclib.svn.sourceforge.net/cclib/?rev=667&view=rev
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
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