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From: <la...@us...> - 2007-02-03 17:46:24
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Revision: 501
http://svn.sourceforge.net/cclib/?rev=501&view=rev
Author: langner
Date: 2007-02-03 09:46:21 -0800 (Sat, 03 Feb 2007)
Log Message:
-----------
Minor fixes to make Gaussian parser work.
Modified Paths:
--------------
branches/parser-refactoring/src/cclib/parser/gaussianparser.py
branches/parser-refactoring/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-02-03 17:21:51
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Revision: 500
http://svn.sourceforge.net/cclib/?rev=500&view=rev
Author: langner
Date: 2007-02-03 09:21:38 -0800 (Sat, 03 Feb 2007)
Log Message:
-----------
Simplified loop in LogFile.parse(), adjusted Gaussian._extract() to new parsing structure.
Modified Paths:
--------------
branches/parser-refactoring/src/cclib/parser/gaussianparser.py
branches/parser-refactoring/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-02-03 16:35:58
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Revision: 499
http://svn.sourceforge.net/cclib/?rev=499&view=rev
Author: langner
Date: 2007-02-03 08:35:55 -0800 (Sat, 03 Feb 2007)
Log Message:
-----------
Moved a few things around.
Modified Paths:
--------------
branches/parser-refactoring/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-02-03 16:18:08
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Revision: 498
http://svn.sourceforge.net/cclib/?rev=498&view=rev
Author: langner
Date: 2007-02-03 08:18:06 -0800 (Sat, 03 Feb 2007)
Log Message:
-----------
Types are now checked for all attributes, accoring to LogFile._attrtypes.
Modified Paths:
--------------
branches/parser-refactoring/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-02-03 15:57:04
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Revision: 497
http://svn.sourceforge.net/cclib/?rev=497&view=rev
Author: langner
Date: 2007-02-03 07:57:01 -0800 (Sat, 03 Feb 2007)
Log Message:
-----------
Small addition to progress uprade.
Modified Paths:
--------------
branches/parser-refactoring/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-02-03 15:52:34
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Revision: 496
http://svn.sourceforge.net/cclib/?rev=496&view=rev
Author: langner
Date: 2007-02-03 07:52:31 -0800 (Sat, 03 Feb 2007)
Log Message:
-----------
Refactoring of LogFile.parser: including explicit loop over lines and attributes and references to dictionries of functions. Additional minor fixes in LogFile.parse().
Modified Paths:
--------------
branches/parser-refactoring/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-02-03 11:20:00
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Revision: 495
http://svn.sourceforge.net/cclib/?rev=495&view=rev
Author: langner
Date: 2007-02-03 03:19:58 -0800 (Sat, 03 Feb 2007)
Log Message:
-----------
Modifying LogFile.__setattr__ to update LogFile.logger for elements of LogFile.attrlist.
Modified Paths:
--------------
branches/parser-refactoring/src/cclib/parser/gaussianparser.py
branches/parser-refactoring/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-02-03 11:13:57
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Revision: 494
http://svn.sourceforge.net/cclib/?rev=494&view=rev
Author: langner
Date: 2007-02-03 03:13:55 -0800 (Sat, 03 Feb 2007)
Log Message:
-----------
Oops, moving back to revision 492. Previous commit belongs in the parser-refactoring branch.
Revision Links:
--------------
http://svn.sourceforge.net/cclib/?rev=492&view=rev
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-02-03 10:57:35
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Revision: 493
http://svn.sourceforge.net/cclib/?rev=493&view=rev
Author: langner
Date: 2007-02-03 02:57:17 -0800 (Sat, 03 Feb 2007)
Log Message:
-----------
Modifying LogFile.__setattr__ to update LogFile.logger for elements of LogFile.attrlist.
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-02-03 10:13:38
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Revision: 492
http://svn.sourceforge.net/cclib/?rev=492&view=rev
Author: langner
Date: 2007-02-03 02:13:06 -0800 (Sat, 03 Feb 2007)
Log Message:
-----------
Creating branch for refactoring of parsers.
Added Paths:
-----------
branches/parser-refactoring/
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From: <la...@us...> - 2007-02-02 17:23:50
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Revision: 491
http://svn.sourceforge.net/cclib/?rev=491&view=rev
Author: langner
Date: 2007-02-02 09:23:33 -0800 (Fri, 02 Feb 2007)
Log Message:
-----------
Created LogFile.updateprogress() for updating LogFile.progress; replaced code with a call to the method in all parsers.
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/gamessukparser.py
trunk/src/cclib/parser/gaussianparser.py
trunk/src/cclib/parser/jaguarparser.py
trunk/src/cclib/parser/logfileparser.py
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From: <bao...@us...> - 2007-02-02 16:20:08
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Revision: 490
http://svn.sourceforge.net/cclib/?rev=490&view=rev
Author: baoilleach
Date: 2007-02-02 08:20:02 -0800 (Fri, 02 Feb 2007)
Log Message:
-----------
Volume: Minor type correction (float-->integer) required for the Numeric version I'm using on Windows.
Modified Paths:
--------------
trunk/src/cclib/method/volume.py
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From: <la...@us...> - 2007-02-02 16:11:28
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Revision: 489
http://svn.sourceforge.net/cclib/?rev=489&view=rev
Author: langner
Date: 2007-02-02 08:11:25 -0800 (Fri, 02 Feb 2007)
Log Message:
-----------
Move to LogFile.parse from extract method of specific parsers: opening/closing file object, initializing and final update of self.progress.
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/gamessukparser.py
trunk/src/cclib/parser/gaussianparser.py
trunk/src/cclib/parser/jaguarparser.py
trunk/src/cclib/parser/logfileparser.py
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From: <bao...@us...> - 2007-02-02 08:11:20
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Revision: 488
http://svn.sourceforge.net/cclib/?rev=488&view=rev
Author: baoilleach
Date: 2007-02-02 00:11:18 -0800 (Fri, 02 Feb 2007)
Log Message:
-----------
Volume.py: Calculates electron density now. I realised that there was no shortcut (at least that I could think of). You just need to iterate over all of the occupied orbitals and add up the squares of the wavefunctions.
Modified Paths:
--------------
trunk/src/cclib/method/volume.py
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From: <la...@us...> - 2007-02-01 14:08:56
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Revision: 487
http://svn.sourceforge.net/cclib/?rev=487&view=rev
Author: langner
Date: 2007-02-01 06:08:36 -0800 (Thu, 01 Feb 2007)
Log Message:
-----------
Moved to LogFile.parse(): creation of default coreelectrons; setting default value of nmo to nbasis; setting self.parsed to True after parsing.
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/gamessukparser.py
trunk/src/cclib/parser/gaussianparser.py
trunk/src/cclib/parser/jaguarparser.py
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-02-01 13:54:59
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Revision: 486
http://svn.sourceforge.net/cclib/?rev=486&view=rev
Author: langner
Date: 2007-02-01 05:54:00 -0800 (Thu, 01 Feb 2007)
Log Message:
-----------
Rewrote condition for self.extract() call in LogFile.parse() to an AttributeError exception.
Modified Paths:
--------------
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-02-01 13:44:25
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Revision: 485
http://svn.sourceforge.net/cclib/?rev=485&view=rev
Author: langner
Date: 2007-02-01 05:44:23 -0800 (Thu, 01 Feb 2007)
Log Message:
-----------
Set LogFile.parsed to False at end of LogFile.clean().
Modified Paths:
--------------
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-02-01 13:42:41
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Revision: 484
http://svn.sourceforge.net/cclib/?rev=484&view=rev
Author: langner
Date: 2007-02-01 05:42:37 -0800 (Thu, 01 Feb 2007)
Log Message:
-----------
Added IOError arounf call to openlogfile in ccopen, which returns None.
Modified Paths:
--------------
trunk/src/cclib/parser/utils.py
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From: <la...@us...> - 2007-02-01 10:34:14
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Revision: 483
http://svn.sourceforge.net/cclib/?rev=483&view=rev
Author: langner
Date: 2007-02-01 02:34:03 -0800 (Thu, 01 Feb 2007)
Log Message:
-----------
Moved conversion of moenergies and scfvalues to lists of arrays to LogFile.parse() from specific parsers. No changes in tests.
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/gamessukparser.py
trunk/src/cclib/parser/gaussianparser.py
trunk/src/cclib/parser/jaguarparser.py
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-01-31 14:42:48
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Revision: 482
http://svn.sourceforge.net/cclib/?rev=482&view=rev
Author: langner
Date: 2007-01-31 06:31:59 -0800 (Wed, 31 Jan 2007)
Log Message:
-----------
Moved generic conversion of attributes to arrays from .extract() to .parse() - conversion takes place only if attribute is not already an array. Also: fixed dimensions of geovalues in Jaguar parser so that it can be converted to an array (there is no first energy change, so it is set to zero); moenergies is not converted to an array, kept as a list of rank-1 arrays, as per wiki. No changes when running tests.
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/gamessukparser.py
trunk/src/cclib/parser/gaussianparser.py
trunk/src/cclib/parser/jaguarparser.py
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-01-30 23:39:04
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Revision: 481
http://svn.sourceforge.net/cclib/?rev=481&view=rev
Author: langner
Date: 2007-01-30 15:39:01 -0800 (Tue, 30 Jan 2007)
Log Message:
-----------
Introducing LogFile.parse(), and parse() of child classes renamed to extract(). Addition of fupdate and cupdate to GAMESS.extract().
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/gamessukparser.py
trunk/src/cclib/parser/gaussianparser.py
trunk/src/cclib/parser/jaguarparser.py
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-01-30 12:32:56
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Revision: 480
http://svn.sourceforge.net/cclib/?rev=480&view=rev
Author: langner
Date: 2007-01-30 04:32:52 -0800 (Tue, 30 Jan 2007)
Log Message:
-----------
Creating branch for MOLCAS parser.
Added Paths:
-----------
branches/molcas/
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From: <bao...@us...> - 2007-01-30 12:09:18
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Revision: 479
http://svn.sourceforge.net/cclib/?rev=479&view=rev
Author: baoilleach
Date: 2007-01-30 04:09:17 -0800 (Tue, 30 Jan 2007)
Log Message:
-----------
Volume.py: I think that calculation of the wavefunction is working fine now (i.e. it integrates to 1), but there still seem to be issues with calculating the electron density (should integrate to the number of electrons, but doesn't).
Modified Paths:
--------------
trunk/src/cclib/method/volume.py
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From: <la...@us...> - 2007-01-29 23:24:35
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Revision: 478
http://svn.sourceforge.net/cclib/?rev=478&view=rev
Author: langner
Date: 2007-01-29 15:24:33 -0800 (Mon, 29 Jan 2007)
Log Message:
-----------
Minor updates to LogFile docstring; oscillator strength has no units.
Modified Paths:
--------------
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-01-29 18:39:42
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Revision: 477
http://svn.sourceforge.net/cclib/?rev=477&view=rev
Author: langner
Date: 2007-01-29 10:39:27 -0800 (Mon, 29 Jan 2007)
Log Message:
-----------
Added one more test for mpenergies: check if Moller-Plesset corrections are negative for consecutive orders.
Modified Paths:
--------------
trunk/test/testMP.py
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