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From: <bao...@us...> - 2009-10-26 14:59:46
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Revision: 876
http://cclib.svn.sourceforge.net/cclib/?rev=876&view=rev
Author: baoilleach
Date: 2009-10-26 14:59:34 +0000 (Mon, 26 Oct 2009)
Log Message:
-----------
Fixed bug reported by Steve George. Added test file anth1.zip
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gaussianparser.py
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From: <bao...@us...> - 2009-10-26 14:31:55
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Revision: 875
http://cclib.svn.sourceforge.net/cclib/?rev=875&view=rev
Author: baoilleach
Date: 2009-10-26 14:31:44 +0000 (Mon, 26 Oct 2009)
Log Message:
-----------
Minor fix to assert statements
Modified Paths:
--------------
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2009-10-21 12:43:09
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Revision: 874
http://cclib.svn.sourceforge.net/cclib/?rev=874&view=rev
Author: langner
Date: 2009-10-21 12:43:01 +0000 (Wed, 21 Oct 2009)
Log Message:
-----------
Attempt to import Set from sets as set if not available (for Pythons before 2.4).
Modified Paths:
--------------
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2009-10-17 16:53:08
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Revision: 873
http://cclib.svn.sourceforge.net/cclib/?rev=873&view=rev
Author: langner
Date: 2009-10-17 16:53:00 +0000 (Sat, 17 Oct 2009)
Log Message:
-----------
Minor loop redefinition so that standard GAMESS-US test exam42 does not crash the parser.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gamessparser.py
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From: <la...@us...> - 2009-10-17 16:45:24
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Revision: 872
http://cclib.svn.sourceforge.net/cclib/?rev=872&view=rev
Author: langner
Date: 2009-10-17 16:45:11 +0000 (Sat, 17 Oct 2009)
Log Message:
-----------
Added standard test exam37 to regressions, which is an FMO calculation. While cclib does parse this output logically and will not (since it is native to GAMESS), it does not crash anymore after a number of small fixes. 1) all lines starting with 'INPUT CARD>' are ignored, 2) attribute homos can also be parsed in the block where orbital symmetries are printed, plus a warning is issued to the logger when this is not consistent with the first value (which occurs for ECP and some other calcs), 3) natom can also be parsed in lower case, 4) when MO coefficients stop prematurely, the parser simply breaks the current loop and mocoeffs is incomplete, 5) minor hack for parsing gradients.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gamessparser.py
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From: <la...@us...> - 2009-10-17 15:45:32
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Revision: 871
http://cclib.svn.sourceforge.net/cclib/?rev=871&view=rev
Author: langner
Date: 2009-10-17 15:45:20 +0000 (Sat, 17 Oct 2009)
Log Message:
-----------
Fixed GAMESS parser so that standard test exam33 does not crash it, and added the log file as a regression.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gamessparser.py
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From: <la...@us...> - 2009-10-17 15:22:02
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Revision: 870
http://cclib.svn.sourceforge.net/cclib/?rev=870&view=rev
Author: langner
Date: 2009-10-17 15:21:51 +0000 (Sat, 17 Oct 2009)
Log Message:
-----------
Fixed scftargets/scfvalues for ROHF in GAMESS-US (tested by regression test exam17.log.bz2.
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
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From: <la...@us...> - 2009-10-17 15:20:57
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Revision: 869
http://cclib.svn.sourceforge.net/cclib/?rev=869&view=rev
Author: langner
Date: 2009-10-17 15:20:50 +0000 (Sat, 17 Oct 2009)
Log Message:
-----------
Ignore new regression directory Gaussian/Gaussian09.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
Property Changed:
----------------
trunk/data/Gaussian/
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From: <bao...@us...> - 2009-10-09 13:40:00
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Revision: 868
http://cclib.svn.sourceforge.net/cclib/?rev=868&view=rev
Author: baoilleach
Date: 2009-10-09 13:39:53 +0000 (Fri, 09 Oct 2009)
Log Message:
-----------
First Gaussian 09 log file. ZINDO/S electronic transitions.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gaussianparser.py
trunk/test/regression.py
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From: <la...@us...> - 2009-09-07 09:13:25
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Revision: 867
http://cclib.svn.sourceforge.net/cclib/?rev=867&view=rev
Author: langner
Date: 2009-09-07 09:13:12 +0000 (Mon, 07 Sep 2009)
Log Message:
-----------
Convert atomno to int in case it is a different numpy dtype.
Modified Paths:
--------------
trunk/src/cclib/bridge/cclib2openbabel.py
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From: <la...@us...> - 2009-07-28 10:23:47
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Revision: 866
http://cclib.svn.sourceforge.net/cclib/?rev=866&view=rev
Author: langner
Date: 2009-07-28 10:23:39 +0000 (Tue, 28 Jul 2009)
Log Message:
-----------
Small fix for MCSCF calculations; added regression file lif.r=5.6.mcscf.accd.4x4.out.bz2.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gamessparser.py
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From: <la...@us...> - 2009-07-20 22:12:53
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Revision: 865
http://cclib.svn.sourceforge.net/cclib/?rev=865&view=rev
Author: langner
Date: 2009-07-20 22:12:41 +0000 (Mon, 20 Jul 2009)
Log Message:
-----------
Fixed small bug pointed out by pychecker.
Modified Paths:
--------------
trunk/src/cclib/parser/ccopen.py
trunk/src/cclib/parser/utils.py
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From: <la...@us...> - 2009-07-20 22:07:52
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Revision: 864
http://cclib.svn.sourceforge.net/cclib/?rev=864&view=rev
Author: langner
Date: 2009-07-20 22:07:48 +0000 (Mon, 20 Jul 2009)
Log Message:
-----------
Fixed and clean up imports.
Modified Paths:
--------------
trunk/src/cclib/parser/ccopen.py
trunk/src/cclib/parser/logfileparser.py
trunk/src/cclib/parser/utils.py
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From: <la...@us...> - 2009-07-20 22:00:21
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Revision: 863
http://cclib.svn.sourceforge.net/cclib/?rev=863&view=rev
Author: langner
Date: 2009-07-20 22:00:17 +0000 (Mon, 20 Jul 2009)
Log Message:
-----------
Moved ccopen to its own module in order to avoid circular imports.
Modified Paths:
--------------
trunk/src/cclib/parser/__init__.py
trunk/src/cclib/parser/gaussianparser.py
trunk/src/cclib/parser/logfileparser.py
trunk/src/cclib/parser/utils.py
Added Paths:
-----------
trunk/src/cclib/parser/ccopen.py
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From: <la...@us...> - 2009-07-20 21:08:24
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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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From: <la...@us...> - 2009-07-20 21:07:13
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Revision: 861
http://cclib.svn.sourceforge.net/cclib/?rev=861&view=rev
Author: langner
Date: 2009-07-20 21:07:04 +0000 (Mon, 20 Jul 2009)
Log Message:
-----------
Reorder import alphabetically.
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
trunk/src/cclib/parser/molproparser.py
trunk/src/cclib/parser/orcaparser.py
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From: <la...@us...> - 2009-07-20 16:56:51
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Revision: 860
http://cclib.svn.sourceforge.net/cclib/?rev=860&view=rev
Author: langner
Date: 2009-07-20 16:56:48 +0000 (Mon, 20 Jul 2009)
Log Message:
-----------
Use isinstance and types.StringTypes when checking the type of input in order to account for both str and unicode objects.
Modified Paths:
--------------
trunk/src/cclib/parser/logfileparser.py
trunk/src/cclib/parser/utils.py
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From: <la...@us...> - 2009-07-20 15:21:06
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Revision: 859
http://cclib.svn.sourceforge.net/cclib/?rev=859&view=rev
Author: langner
Date: 2009-07-20 15:20:58 +0000 (Mon, 20 Jul 2009)
Log Message:
-----------
Small fix to bypass assertion failures for Gaussian ONIOM calcs. Note that this does not mean ONION output is parsed, it merely does not crash cclib.
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
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From: <la...@us...> - 2009-07-19 20:52:36
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Revision: 858
http://cclib.svn.sourceforge.net/cclib/?rev=858&view=rev
Author: langner
Date: 2009-07-19 20:52:30 +0000 (Sun, 19 Jul 2009)
Log Message:
-----------
Minimal, nondisruptice changes to handle input streams in ccopen and logfile.__init__(). This allows open files, StringIO objects, and almost anything with a read() method to be passed. A few small changes and the script ccget would now be capable of accepting piped input (which would be really convenient and cool).
Modified Paths:
--------------
trunk/src/cclib/parser/logfileparser.py
trunk/src/cclib/parser/utils.py
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From: <la...@us...> - 2009-07-19 09:12:13
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Revision: 857
http://cclib.svn.sourceforge.net/cclib/?rev=857&view=rev
Author: langner
Date: 2009-07-19 09:12:12 +0000 (Sun, 19 Jul 2009)
Log Message:
-----------
Add optional argument stream (default sys.stdout) passed to logging.StreamHandler.
Modified Paths:
--------------
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2009-07-19 09:08:57
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Revision: 856
http://cclib.svn.sourceforge.net/cclib/?rev=856&view=rev
Author: langner
Date: 2009-07-19 09:08:50 +0000 (Sun, 19 Jul 2009)
Log Message:
-----------
Use modern '*args, **kargs' syntax in ccopen.
Modified Paths:
--------------
trunk/src/cclib/parser/utils.py
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From: <la...@us...> - 2009-07-18 11:14:57
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Revision: 855
http://cclib.svn.sourceforge.net/cclib/?rev=855&view=rev
Author: langner
Date: 2009-07-18 11:14:50 +0000 (Sat, 18 Jul 2009)
Log Message:
-----------
Add ability to retrieve remote files via HTTP and parse them locally in cclib.parser.ccopen.
Modified Paths:
--------------
trunk/src/cclib/parser/utils.py
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From: <la...@us...> - 2009-07-16 09:09:17
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Revision: 854
http://cclib.svn.sourceforge.net/cclib/?rev=854&view=rev
Author: langner
Date: 2009-07-16 09:09:13 +0000 (Thu, 16 Jul 2009)
Log Message:
-----------
Parse natom only once in GAMESS - failsafe for jobs where fragments are considered (number of atoms can vary).
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
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From: <la...@us...> - 2009-07-15 16:06:35
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Revision: 853
http://cclib.svn.sourceforge.net/cclib/?rev=853&view=rev
Author: langner
Date: 2009-07-15 16:06:25 +0000 (Wed, 15 Jul 2009)
Log Message:
-----------
Use numpy.issubdtype instead of Pythonic isinstance, since numpy now defines it's own scalar types. This fixes many failures that come up when using recent versions of numpy.
Modified Paths:
--------------
trunk/test/testGeoOpt.py
trunk/test/testSP.py
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From: <la...@us...> - 2009-07-15 15:47:24
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Revision: 852
http://cclib.svn.sourceforge.net/cclib/?rev=852&view=rev
Author: langner
Date: 2009-07-15 15:47:21 +0000 (Wed, 15 Jul 2009)
Log Message:
-----------
Fixed coding error in unit test for grad attribute in testGeoOpt for Gaussian parser.
Modified Paths:
--------------
trunk/test/testGeoOpt.py
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