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From: <la...@us...> - 2012-11-14 22:36:14
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Revision: 1001
http://cclib.svn.sourceforge.net/cclib/?rev=1001&view=rev
Author: langner
Date: 2012-11-14 22:36:07 +0000 (Wed, 14 Nov 2012)
Log Message:
-----------
Fix parsing of atomcharges for GAMESS-UK (tests pass now)
Modified Paths:
--------------
trunk/src/cclib/parser/gamessukparser.py
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From: <la...@us...> - 2012-11-13 22:36:18
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Revision: 1000
http://cclib.svn.sourceforge.net/cclib/?rev=1000&view=rev
Author: langner
Date: 2012-11-13 22:36:10 +0000 (Tue, 13 Nov 2012)
Log Message:
-----------
Fix parsing of scfenergies in ADF for geomtry optimizations (append final energy after optimization is done)
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
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From: <la...@us...> - 2012-11-12 23:09:39
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Revision: 999
http://cclib.svn.sourceforge.net/cclib/?rev=999&view=rev
Author: langner
Date: 2012-11-12 23:09:31 +0000 (Mon, 12 Nov 2012)
Log Message:
-----------
Relax the accuracy threshold for atomcharges in SP and GeoOpt tests (helps ADF pass them)
Modified Paths:
--------------
trunk/test/testGeoOpt.py
trunk/test/testSP.py
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From: <la...@us...> - 2012-11-06 00:28:52
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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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From: <la...@us...> - 2012-11-06 00:11:25
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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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From: <la...@us...> - 2012-11-06 00:03:44
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Revision: 996
http://cclib.svn.sourceforge.net/cclib/?rev=996&view=rev
Author: langner
Date: 2012-11-06 00:03:34 +0000 (Tue, 06 Nov 2012)
Log Message:
-----------
Fix parsing of scfenergies for geometry optimization in ORCA
Modified Paths:
--------------
trunk/src/cclib/parser/orcaparser.py
trunk/test/testGeoOpt.py
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From: <la...@us...> - 2012-11-05 22:45:34
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Revision: 995
http://cclib.svn.sourceforge.net/cclib/?rev=995&view=rev
Author: langner
Date: 2012-11-05 22:45:24 +0000 (Mon, 05 Nov 2012)
Log Message:
-----------
Add additional unit test for gopt: scfenergies should have same number of values as atomcoords
Modified Paths:
--------------
trunk/test/testGeoOpt.py
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From: <la...@us...> - 2012-11-05 22:41:26
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Revision: 994
http://cclib.svn.sourceforge.net/cclib/?rev=994&view=rev
Author: langner
Date: 2012-11-05 22:41:19 +0000 (Mon, 05 Nov 2012)
Log Message:
-----------
Add regression file and test for bug 3184890
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/test/regression.py
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From: <la...@us...> - 2012-10-22 07:26:45
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Revision: 993
http://cclib.svn.sourceforge.net/cclib/?rev=993&view=rev
Author: langner
Date: 2012-10-22 07:26:39 +0000 (Mon, 22 Oct 2012)
Log Message:
-----------
Added units suggested in patch 2904554
Modified Paths:
--------------
trunk/src/cclib/parser/utils.py
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From: <la...@us...> - 2012-10-20 01:07:44
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Revision: 992
http://cclib.svn.sourceforge.net/cclib/?rev=992&view=rev
Author: langner
Date: 2012-10-20 01:07:36 +0000 (Sat, 20 Oct 2012)
Log Message:
-----------
Some random style improvements (mostly whitespace)
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
trunk/src/cclib/parser/ccopen.py
trunk/src/cclib/parser/data.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...> - 2012-10-09 06:16:37
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Revision: 991
http://cclib.svn.sourceforge.net/cclib/?rev=991&view=rev
Author: langner
Date: 2012-10-09 06:16:30 +0000 (Tue, 09 Oct 2012)
Log Message:
-----------
Simplify: extract ccData._attrlist from ccData._attrtypes
Modified Paths:
--------------
trunk/src/cclib/parser/data.py
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From: <ate...@us...> - 2012-10-08 17:54:06
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Revision: 990
http://cclib.svn.sourceforge.net/cclib/?rev=990&view=rev
Author: atenderholt
Date: 2012-10-08 17:53:59 +0000 (Mon, 08 Oct 2012)
Log Message:
-----------
Add regression test for the Gaussian09 logfile containing Lowdin charges
Modified Paths:
--------------
trunk/test/regression.py
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From: <ate...@us...> - 2012-10-08 17:38:43
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Revision: 989
http://cclib.svn.sourceforge.net/cclib/?rev=989&view=rev
Author: atenderholt
Date: 2012-10-08 17:38:36 +0000 (Mon, 08 Oct 2012)
Log Message:
-----------
Update regression files with a Gaussian 09 file that prints Lowdin charges
Modified Paths:
--------------
trunk/data/regressionfiles.txt
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From: <la...@us...> - 2012-10-07 18:31:04
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Revision: 988
http://cclib.svn.sourceforge.net/cclib/?rev=988&view=rev
Author: langner
Date: 2012-10-07 18:30:58 +0000 (Sun, 07 Oct 2012)
Log Message:
-----------
Fix regression errors related to atomcharges in GAMESS-US
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
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From: <la...@us...> - 2012-10-07 11:16:49
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Revision: 987
http://cclib.svn.sourceforge.net/cclib/?rev=987&view=rev
Author: langner
Date: 2012-10-07 11:16:42 +0000 (Sun, 07 Oct 2012)
Log Message:
-----------
Add basic ORCA files to regression suite, improve style and order the regression tests
Modified Paths:
--------------
trunk/test/regression.py
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From: <la...@us...> - 2012-10-06 22:04:55
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Revision: 986
http://cclib.svn.sourceforge.net/cclib/?rev=986&view=rev
Author: langner
Date: 2012-10-06 22:04:48 +0000 (Sat, 06 Oct 2012)
Log Message:
-----------
Add ability to filter the regression test, and improve style
Modified Paths:
--------------
trunk/test/regression.py
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From: <la...@us...> - 2012-10-06 18:25:06
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Revision: 985
http://cclib.svn.sourceforge.net/cclib/?rev=985&view=rev
Author: langner
Date: 2012-10-06 18:25:00 +0000 (Sat, 06 Oct 2012)
Log Message:
-----------
Add atomspins attribute and implement it in ORCA parser; also add output file from Mikolaj Feliks as regression to test this
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/data.py
trunk/src/cclib/parser/orcaparser.py
trunk/src/scripts/ccget
trunk/test/regression.py
Property Changed:
----------------
trunk/data/ORCA/
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From: <la...@us...> - 2012-10-06 10:21:19
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Revision: 984
http://cclib.svn.sourceforge.net/cclib/?rev=984&view=rev
Author: langner
Date: 2012-10-06 10:21:13 +0000 (Sat, 06 Oct 2012)
Log Message:
-----------
Add support form atomcharges (Mulliken) in the ADF parser
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
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From: <la...@us...> - 2012-10-06 10:12:35
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Revision: 983
http://cclib.svn.sourceforge.net/cclib/?rev=983&view=rev
Author: langner
Date: 2012-10-06 10:12:29 +0000 (Sat, 06 Oct 2012)
Log Message:
-----------
Add support form atomcharges (Mulliken & Lowdin) in the GAMESS parser
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
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From: <la...@us...> - 2012-10-06 09:57:45
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Revision: 982
http://cclib.svn.sourceforge.net/cclib/?rev=982&view=rev
Author: langner
Date: 2012-10-06 09:57:39 +0000 (Sat, 06 Oct 2012)
Log Message:
-----------
Add support form atomcharges (Mulliken & Lowdin) in GAMESS-UK parser
Modified Paths:
--------------
trunk/src/cclib/parser/gamessukparser.py
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From: <la...@us...> - 2012-10-06 09:50:37
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Revision: 981
http://cclib.svn.sourceforge.net/cclib/?rev=981&view=rev
Author: langner
Date: 2012-10-06 09:50:31 +0000 (Sat, 06 Oct 2012)
Log Message:
-----------
Add support form atomcharges (Mulliken) or Gaussian
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
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From: <la...@us...> - 2012-10-06 09:10:59
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Revision: 980
http://cclib.svn.sourceforge.net/cclib/?rev=980&view=rev
Author: langner
Date: 2012-10-06 09:10:53 +0000 (Sat, 06 Oct 2012)
Log Message:
-----------
Fix atomcharges to be dict of array[1], and add geoopt test
Modified Paths:
--------------
trunk/src/cclib/parser/orcaparser.py
trunk/test/testGeoOpt.py
trunk/test/testSP.py
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From: <la...@us...> - 2012-10-06 07:30:45
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Revision: 979
http://cclib.svn.sourceforge.net/cclib/?rev=979&view=rev
Author: langner
Date: 2012-10-06 07:30:39 +0000 (Sat, 06 Oct 2012)
Log Message:
-----------
Implement atomcharges for single point ORCA runs
Modified Paths:
--------------
trunk/src/cclib/parser/data.py
trunk/src/cclib/parser/orcaparser.py
trunk/src/scripts/ccget
trunk/test/testSP.py
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From: <la...@us...> - 2012-10-06 06:02:40
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Revision: 978
http://cclib.svn.sourceforge.net/cclib/?rev=978&view=rev
Author: langner
Date: 2012-10-06 06:02:33 +0000 (Sat, 06 Oct 2012)
Log Message:
-----------
Add several missing attributes to attrlist
Modified Paths:
--------------
trunk/src/cclib/parser/data.py
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From: <la...@us...> - 2012-10-06 05:47:26
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Revision: 977
http://cclib.svn.sourceforge.net/cclib/?rev=977&view=rev
Author: langner
Date: 2012-10-06 05:47:19 +0000 (Sat, 06 Oct 2012)
Log Message:
-----------
Simplify listify and arrayify a bit
Modified Paths:
--------------
trunk/src/cclib/parser/data.py
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