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From: <ate...@us...> - 2013-12-02 18:58:41
|
Revision: 1079
http://sourceforge.net/p/cclib/code/1079
Author: atenderholt
Date: 2013-12-02 18:58:36 +0000 (Mon, 02 Dec 2013)
Log Message:
-----------
Merged revisions 1069-1070 via svnmerge from
svn+ssh://ate...@sv.../p/cclib/code/trunk
........
r1069 | atenderholt | 2013-11-24 16:13:16 -0800 (Sun, 24 Nov 2013) | 7 lines
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.
........
r1070 | atenderholt | 2013-11-25 18:48:18 -0800 (Mon, 25 Nov 2013) | 6 lines
ORCA: add the parse_scf_extended_format function.
* Fixes parse error with prova.out, and doesn't seem to affect core
or regression files.
........
Revision Links:
--------------
http://sourceforge.net/p/cclib/code/1069
http://sourceforge.net/p/cclib/code/1070
Modified Paths:
--------------
branches/python2/src/cclib/parser/orcaparser.py
Property Changed:
----------------
branches/python2/
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From: <ate...@us...> - 2013-12-02 18:52:37
|
Revision: 1078
http://sourceforge.net/p/cclib/code/1078
Author: atenderholt
Date: 2013-12-02 18:52:33 +0000 (Mon, 02 Dec 2013)
Log Message:
-----------
Merged revisions 1066 via svnmerge from
svn+ssh://ate...@sv.../p/cclib/code/trunk
Also merges back in parsing of Normal Modes, which was dropped during a
previous merge.
........
r1066 | atenderholt | 2013-11-24 15:05:59 -0800 (Sun, 24 Nov 2013) | 3 lines
ORCA: drop the first six vib modes/freqs/disps corresponding rots/trans
........
Revision Links:
--------------
http://sourceforge.net/p/cclib/code/1066
Modified Paths:
--------------
branches/python2/src/cclib/parser/orcaparser.py
Property Changed:
----------------
branches/python2/
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From: <ate...@us...> - 2013-12-02 18:38:49
|
Revision: 1077
http://sourceforge.net/p/cclib/code/1077
Author: atenderholt
Date: 2013-12-02 18:38:46 +0000 (Mon, 02 Dec 2013)
Log Message:
-----------
Minor property change to the python2 branch
Property Changed:
----------------
branches/python2/
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
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From: <ate...@us...> - 2013-12-02 00:21:17
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Revision: 1076
http://sourceforge.net/p/cclib/code/1076
Author: atenderholt
Date: 2013-12-02 00:21:12 +0000 (Mon, 02 Dec 2013)
Log Message:
-----------
Merged revisions 1064 via svnmerge from
svn+ssh://ate...@sv.../p/cclib/code/trunk
........
r1064 | baoilleach | 2013-10-30 14:54:42 -0700 (Wed, 30 Oct 2013) | 1 line
Fix vibfreqs parsing problem for Gaussian 09 IRC calculation. Add test file from Clyde Fare and regression test.
........
Revision Links:
--------------
http://sourceforge.net/p/cclib/code/1064
Modified Paths:
--------------
branches/python2/data/regressionfiles.txt
branches/python2/src/cclib/parser/gaussianparser.py
branches/python2/test/regression.py
Property Changed:
----------------
branches/python2/
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From: <ate...@us...> - 2013-11-29 19:56:20
|
Revision: 1075
http://sourceforge.net/p/cclib/code/1075
Author: atenderholt
Date: 2013-11-29 19:56:17 +0000 (Fri, 29 Nov 2013)
Log Message:
-----------
Merged revisions 1061-1063 via svnmerge from
svn+ssh://ate...@sv.../p/cclib/code/trunk
* Note: the inputfile.next() statements have been converted to
next(inputfile). This should be ok for Python >2.6.
........
r1061 | langner | 2013-09-18 15:10:55 -0700 (Wed, 18 Sep 2013) | 1 line
Parse natural atom charges for Gaussian (request of Fedor Zhuravlev
........
r1062 | langner | 2013-09-18 20:04:06 -0700 (Wed, 18 Sep 2013) | 1 line
Test for at least Mulliken atomcharges, assume they are always present
........
r1063 | langner | 2013-09-18 20:38:41 -0700 (Wed, 18 Sep 2013) | 1 line
Some final touches to atomcharges parsing in GAMESS-US
........
Revision Links:
--------------
http://sourceforge.net/p/cclib/code/1061
http://sourceforge.net/p/cclib/code/1062
http://sourceforge.net/p/cclib/code/1063
Modified Paths:
--------------
branches/python2/src/cclib/parser/gamessparser.py
branches/python2/src/cclib/parser/gaussianparser.py
branches/python2/test/testSP.py
Property Changed:
----------------
branches/python2/
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
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From: <ate...@us...> - 2013-11-29 19:43:57
|
Revision: 1074
http://sourceforge.net/p/cclib/code/1074
Author: atenderholt
Date: 2013-11-29 19:43:52 +0000 (Fri, 29 Nov 2013)
Log Message:
-----------
Merged revisions 1060 via svnmerge from
svn+ssh://ate...@sv.../p/cclib/code/trunk
* Note: most of the inputfile.next() statements have been converted to
next(inputfile). This is ok for Python >2.6.
........
r1060 | langner | 2013-09-05 20:22:35 -0700 (Thu, 05 Sep 2013) | 1 line
Add parse and assert for nbasis in AM1 logs for ORCA (fixes bug report by Julien Id?\195?\169)
........
Revision Links:
--------------
http://sourceforge.net/p/cclib/code/1060
Modified Paths:
--------------
branches/python2/src/cclib/parser/orcaparser.py
Property Changed:
----------------
branches/python2/
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From: <ate...@us...> - 2013-11-29 16:49:23
|
Revision: 1073
http://sourceforge.net/p/cclib/code/1073
Author: atenderholt
Date: 2013-11-29 16:49:19 +0000 (Fri, 29 Nov 2013)
Log Message:
-----------
Merged revisions 1049,1068 via svnmerge from
svn+ssh://ate...@sv.../p/cclib/code/trunk
........
r1049 | atenderholt | 2013-04-18 14:20:32 -0700 (Thu, 18 Apr 2013) | 3 lines
Adding a regression file provided by Scott McKechnie (IndoGuess)
........
r1068 | atenderholt | 2013-11-24 15:58:12 -0800 (Sun, 24 Nov 2013) | 3 lines
Adding an ORCA file provided by Melchor Sanchez (SCF convergence issue)
........
Revision Links:
--------------
http://sourceforge.net/p/cclib/code/1049
http://sourceforge.net/p/cclib/code/1068
Modified Paths:
--------------
branches/python2/data/regressionfiles.txt
branches/python2/test/regression.py
Property Changed:
----------------
branches/python2/
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
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From: <ate...@us...> - 2013-11-29 16:01:48
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Revision: 1072
http://sourceforge.net/p/cclib/code/1072
Author: atenderholt
Date: 2013-11-29 16:01:45 +0000 (Fri, 29 Nov 2013)
Log Message:
-----------
Minor property change to the python2 branch
Property Changed:
----------------
branches/python2/
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
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From: <ate...@us...> - 2013-11-29 15:57:05
|
Revision: 1071
http://sourceforge.net/p/cclib/code/1071
Author: atenderholt
Date: 2013-11-29 15:57:01 +0000 (Fri, 29 Nov 2013)
Log Message:
-----------
Minor property change to the python2 branch
Property Changed:
----------------
branches/python2/
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
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From: <ate...@us...> - 2013-11-26 02:48:20
|
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
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
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From: <ate...@us...> - 2013-11-25 00:13:17
|
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
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
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From: <ate...@us...> - 2013-11-24 23:58:16
|
Revision: 1068
http://sourceforge.net/p/cclib/code/1068
Author: atenderholt
Date: 2013-11-24 23:58:12 +0000 (Sun, 24 Nov 2013)
Log Message:
-----------
Adding an ORCA file provided by Melchor Sanchez (SCF convergence issue)
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/test/regression.py
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From: <ate...@us...> - 2013-11-24 23:37:10
|
Revision: 1067
http://sourceforge.net/p/cclib/code/1067
Author: atenderholt
Date: 2013-11-24 23:37:07 +0000 (Sun, 24 Nov 2013)
Log Message:
-----------
Unittests: convert bettertest custom test exceptions to Python3 format
For example, raise(self.failureException, msg)
becomes raise self.failureException(msg)
Modified Paths:
--------------
trunk/test/bettertest.py
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From: <ate...@us...> - 2013-11-24 23:06:03
|
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
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
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From: <ate...@us...> - 2013-11-24 22:36:13
|
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
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...> - 2013-10-30 21:54:46
|
Revision: 1064
http://sourceforge.net/p/cclib/code/1064
Author: baoilleach
Date: 2013-10-30 21:54:42 +0000 (Wed, 30 Oct 2013)
Log Message:
-----------
Fix vibfreqs parsing problem for Gaussian 09 IRC calculation. Add test file from Clyde Fare and regression test.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gaussianparser.py
trunk/test/regression.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
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From: <la...@us...> - 2013-09-19 03:38:43
|
Revision: 1063
http://sourceforge.net/p/cclib/code/1063
Author: langner
Date: 2013-09-19 03:38:41 +0000 (Thu, 19 Sep 2013)
Log Message:
-----------
Some final touches to atomcharges parsing in GAMESS-US
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
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|
From: <la...@us...> - 2013-09-19 03:04:09
|
Revision: 1062
http://sourceforge.net/p/cclib/code/1062
Author: langner
Date: 2013-09-19 03:04:06 +0000 (Thu, 19 Sep 2013)
Log Message:
-----------
Test for at least Mulliken atomcharges, assume they are always present
Modified Paths:
--------------
trunk/test/testSP.py
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From: <la...@us...> - 2013-09-18 22:11:00
|
Revision: 1061
http://sourceforge.net/p/cclib/code/1061
Author: langner
Date: 2013-09-18 22:10:55 +0000 (Wed, 18 Sep 2013)
Log Message:
-----------
Parse natural atom charges for Gaussian (request of Fedor Zhuravlev
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: <la...@us...> - 2013-09-06 03:22:39
|
Revision: 1060
http://sourceforge.net/p/cclib/code/1060
Author: langner
Date: 2013-09-06 03:22:35 +0000 (Fri, 06 Sep 2013)
Log Message:
-----------
Add parse and assert for nbasis in AM1 logs for ORCA (fixes bug report by Julien Id?\195?\169)
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/orcaparser.py
trunk/test/regression.py
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From: <ate...@us...> - 2013-08-14 20:19:04
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Revision: 1059
http://sourceforge.net/p/cclib/code/1059
Author: atenderholt
Date: 2013-08-14 20:19:00 +0000 (Wed, 14 Aug 2013)
Log Message:
-----------
Backport a GAMESS fix (r1054) into the python2 trunk
Revision Links:
--------------
http://sourceforge.net/p/cclib/code/1054
Modified Paths:
--------------
branches/python2/src/cclib/parser/gamessparser.py
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From: <ate...@us...> - 2013-08-14 18:04:57
|
Revision: 1058
http://sourceforge.net/p/cclib/code/1058
Author: atenderholt
Date: 2013-08-14 18:04:55 +0000 (Wed, 14 Aug 2013)
Log Message:
-----------
Backport the regressionfiles.txt from trunk to the python2 branch
Modified Paths:
--------------
branches/python2/data/regressionfiles.txt
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From: <ate...@us...> - 2013-08-10 18:25:32
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Revision: 1057
http://sourceforge.net/p/cclib/code/1057
Author: atenderholt
Date: 2013-08-10 18:25:27 +0000 (Sat, 10 Aug 2013)
Log Message:
-----------
Removing the python3 branch now that it has been merged into trunk
Removed Paths:
-------------
branches/python3/
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From: <ate...@us...> - 2013-08-09 20:47:11
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Revision: 1056
http://sourceforge.net/p/cclib/code/1056
Author: atenderholt
Date: 2013-08-09 20:47:05 +0000 (Fri, 09 Aug 2013)
Log Message:
-----------
A few fixes to the tests related to Python3 dicts
* dict.iteritems() is no longer available
* dict.keys(), dict.items() return iterators (?), so .sort() is unavailable
Modified Paths:
--------------
trunk/test/testGeoOpt.py
trunk/test/testSP.py
trunk/test/testall.py
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From: <ate...@us...> - 2013-08-09 20:13:31
|
Revision: 1055
http://sourceforge.net/p/cclib/code/1055
Author: atenderholt
Date: 2013-08-09 20:13:26 +0000 (Fri, 09 Aug 2013)
Log Message:
-----------
Merge branches/python3 into trunk
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gamessparser.py
trunk/src/scripts/ccget
trunk/test/methods.py
trunk/test/testcda.py
Property Changed:
----------------
trunk/
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