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From: <ate...@us...> - 2011-01-18 01:24:53
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Revision: 926
http://cclib.svn.sourceforge.net/cclib/?rev=926&view=rev
Author: atenderholt
Date: 2011-01-18 01:24:46 +0000 (Tue, 18 Jan 2011)
Log Message:
-----------
Turbmole branch: minor change to merge_turbo script and the version used by setup.py
Modified Paths:
--------------
branches/turbomoleparser/setup.py
branches/turbomoleparser/src/scripts/merge_turbo
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From: <la...@us...> - 2011-01-14 01:41:31
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Revision: 925
http://cclib.svn.sourceforge.net/cclib/?rev=925&view=rev
Author: langner
Date: 2011-01-14 01:41:22 +0000 (Fri, 14 Jan 2011)
Log Message:
-----------
Reran dvb_gopt for ORCA2.6 with molecular orbital printing, eliminating two errors in the standard test suite.
Modified Paths:
--------------
trunk/data/ORCA/basicORCA2.6/dvb_gopt.inp
trunk/data/ORCA/basicORCA2.6/dvb_gopt.out
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From: <la...@us...> - 2011-01-10 14:34:22
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Revision: 924
http://cclib.svn.sourceforge.net/cclib/?rev=924&view=rev
Author: langner
Date: 2011-01-10 14:34:15 +0000 (Mon, 10 Jan 2011)
Log Message:
-----------
Merged atommasses for ADF parser (from Turbomole branch).
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
trunk/src/scripts/ccget
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From: <la...@us...> - 2011-01-03 15:43:28
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Revision: 923
http://cclib.svn.sourceforge.net/cclib/?rev=923&view=rev
Author: langner
Date: 2011-01-03 15:43:21 +0000 (Mon, 03 Jan 2011)
Log Message:
-----------
Added co.out to regression files (taken from bug #3077163), and added ORCA parser to list of tested in regression.py. Also added ignore on some dirs with regression tests (ADF2009.01 and ORCA 2.8).
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/test/regression.py
Property Changed:
----------------
trunk/data/ADF/
trunk/data/ORCA/
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From: <la...@us...> - 2011-01-03 15:07:02
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Revision: 922
http://cclib.svn.sourceforge.net/cclib/?rev=922&view=rev
Author: langner
Date: 2011-01-03 15:06:56 +0000 (Mon, 03 Jan 2011)
Log Message:
-----------
Applied patch to ORCA parser for bug #3077163 sent by Benjamin Stein.
Modified Paths:
--------------
trunk/src/cclib/parser/orcaparser.py
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From: <bao...@us...> - 2010-12-17 16:42:47
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Revision: 921
http://cclib.svn.sourceforge.net/cclib/?rev=921&view=rev
Author: baoilleach
Date: 2010-12-17 16:42:41 +0000 (Fri, 17 Dec 2010)
Log Message:
-----------
Firefly: Fix parsing of a geo-opt that fails. Added test file.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gamessparser.py
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From: <ate...@us...> - 2010-09-26 22:33:47
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Revision: 920
http://cclib.svn.sourceforge.net/cclib/?rev=920&view=rev
Author: atenderholt
Date: 2010-09-26 22:33:41 +0000 (Sun, 26 Sep 2010)
Log Message:
-----------
Turbomole parser: convert the merge_turbo shell script to a python script so that a unix environment isn't required (i.e. for windows)
Modified Paths:
--------------
branches/turbomoleparser/src/scripts/merge_turbo
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From: <ate...@us...> - 2010-09-25 21:43:29
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Revision: 919
http://cclib.svn.sourceforge.net/cclib/?rev=919&view=rev
Author: atenderholt
Date: 2010-09-25 21:43:23 +0000 (Sat, 25 Sep 2010)
Log Message:
-----------
Turbomole parser: minor fix in results say scfdump instead of scfconv; also some changes to catch ValueError exceptions
Modified Paths:
--------------
branches/turbomoleparser/src/cclib/parser/turbomoleparser.py
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From: <ate...@us...> - 2010-09-25 18:43:46
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Revision: 918
http://cclib.svn.sourceforge.net/cclib/?rev=918&view=rev
Author: atenderholt
Date: 2010-09-25 18:43:39 +0000 (Sat, 25 Sep 2010)
Log Message:
-----------
turbomole parser: add support for unrestricted calculations; appears to parse dvb_un_sp fine, but have not verified accuracy of results yet. also, it's missing the overlap matrix.
Modified Paths:
--------------
branches/turbomoleparser/src/cclib/parser/turbomoleparser.py
branches/turbomoleparser/src/scripts/merge_turbo
Added Paths:
-----------
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/abend.ridft
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/alpha
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/auxbasis
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/basis
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/beta
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/control
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/converged
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/coord
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/energy
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/gradient
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/hessapprox
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/job.last
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/job.start
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/optinfo
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/statistics
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/tmp.input
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/turbo.out
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/uff.out
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/uffenergy
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/uffgradient
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/uffgradx
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/uffhessian0-0
branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/ufftopology
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From: <ate...@us...> - 2010-09-20 03:09:03
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Revision: 917
http://cclib.svn.sourceforge.net/cclib/?rev=917&view=rev
Author: atenderholt
Date: 2010-09-20 03:08:57 +0000 (Mon, 20 Sep 2010)
Log Message:
-----------
Added an ADF2009 file for the regression test.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/test/regression.py
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From: <ate...@us...> - 2010-09-20 00:33:10
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Revision: 916
http://cclib.svn.sourceforge.net/cclib/?rev=916&view=rev
Author: atenderholt
Date: 2010-09-20 00:33:03 +0000 (Mon, 20 Sep 2010)
Log Message:
-----------
ADF parser: minor modification in the section parsing fooverlaps. ADF versions > 2007 no longer print overlap information by default which caused the parser to abort with a ValueError. Slight re-arrangment and adding a check to see if Overlap is printed. Passes testall and regression, but still need to upload problematic file.
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2010-08-29 22:52:39
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Revision: 915
http://cclib.svn.sourceforge.net/cclib/?rev=915&view=rev
Author: atenderholt
Date: 2010-08-29 22:52:32 +0000 (Sun, 29 Aug 2010)
Log Message:
-----------
Gaussian parser: fix bug #3055615 dealing with atomnos not being parsed correctly (actually just not added to the Gaussian object). Created regression test.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gaussianparser.py
trunk/test/regression.py
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From: <bao...@us...> - 2010-08-17 18:37:42
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Revision: 914
http://cclib.svn.sourceforge.net/cclib/?rev=914&view=rev
Author: baoilleach
Date: 2010-08-17 18:37:36 +0000 (Tue, 17 Aug 2010)
Log Message:
-----------
Extended regression.py to handle fragment files. The tests for these files start with "testnoparse". Fixed bug for Adam's test file and added it to the test suite.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gaussianparser.py
trunk/test/regression.py
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From: <bao...@us...> - 2010-08-17 11:28:18
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Revision: 913
http://cclib.svn.sourceforge.net/cclib/?rev=913&view=rev
Author: baoilleach
Date: 2010-08-17 11:28:11 +0000 (Tue, 17 Aug 2010)
Log Message:
-----------
Test case and possible fix to Adam's 1000 basis set Gaussian file. I need to get the exact test case.
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
trunk/test/regression.py
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From: <bao...@us...> - 2010-07-22 15:26:30
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Revision: 912
http://cclib.svn.sourceforge.net/cclib/?rev=912&view=rev
Author: baoilleach
Date: 2010-07-22 15:26:23 +0000 (Thu, 22 Jul 2010)
Log Message:
-----------
Fix G03 parser bug for a log file where several different pseudopotentials were used. Reported by Tiago Silva. Regression test file included.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gaussianparser.py
trunk/test/regression.py
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From: <ate...@us...> - 2010-07-17 04:19:11
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Revision: 911
http://cclib.svn.sourceforge.net/cclib/?rev=911&view=rev
Author: atenderholt
Date: 2010-07-17 04:19:04 +0000 (Sat, 17 Jul 2010)
Log Message:
-----------
Turbomol branch: adding fix to gaussian parser to actually parse G09 vibrational displacements (there is slightly different spacing between g03 and g09 in those blocks)
Modified Paths:
--------------
branches/turbomoleparser/src/cclib/parser/gaussianparser.py
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From: <bao...@us...> - 2010-06-23 20:59:15
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Revision: 910
http://cclib.svn.sourceforge.net/cclib/?rev=910&view=rev
Author: baoilleach
Date: 2010-06-23 20:59:08 +0000 (Wed, 23 Jun 2010)
Log Message:
-----------
Fix bug reported by Marius Retegan. Some Gaussian 09 output files (e.g. dvb_gopt in our test suite) were missing atomnos.
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
trunk/test/regression.py
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From: <bao...@us...> - 2010-06-23 18:58:21
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Revision: 909
http://cclib.svn.sourceforge.net/cclib/?rev=909&view=rev
Author: baoilleach
Date: 2010-06-23 18:58:15 +0000 (Wed, 23 Jun 2010)
Log Message:
-----------
Added Adam's test file for NBsUse changing during a geo opt (changes twice actually), and removed assert statement preventing it from parsing.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gaussianparser.py
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From: <la...@us...> - 2010-04-09 15:29:01
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Revision: 908
http://cclib.svn.sourceforge.net/cclib/?rev=908&view=rev
Author: langner
Date: 2010-04-09 15:28:54 +0000 (Fri, 09 Apr 2010)
Log Message:
-----------
Added SP test for atommasses, and modified Gaussian code (this block has changed between Gaussian03 and Gaussian09).
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
trunk/test/testSP.py
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From: <la...@us...> - 2010-04-09 14:27:30
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Revision: 907
http://cclib.svn.sourceforge.net/cclib/?rev=907&view=rev
Author: langner
Date: 2010-04-09 14:27:24 +0000 (Fri, 09 Apr 2010)
Log Message:
-----------
Added code for atommasses to Gaussian.
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
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From: <la...@us...> - 2010-04-09 09:38:43
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Revision: 906
http://cclib.svn.sourceforge.net/cclib/?rev=906&view=rev
Author: langner
Date: 2010-04-09 09:38:37 +0000 (Fri, 09 Apr 2010)
Log Message:
-----------
Added atommasses to ccData.
Modified Paths:
--------------
trunk/src/cclib/parser/data.py
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From: <la...@us...> - 2010-04-07 23:14:02
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Revision: 905
http://cclib.svn.sourceforge.net/cclib/?rev=905&view=rev
Author: langner
Date: 2010-04-07 23:13:55 +0000 (Wed, 07 Apr 2010)
Log Message:
-----------
Added hessian to ccData docstring.
Modified Paths:
--------------
trunk/src/cclib/parser/data.py
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From: <la...@us...> - 2010-04-07 10:25:53
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Revision: 904
http://cclib.svn.sourceforge.net/cclib/?rev=904&view=rev
Author: langner
Date: 2010-04-07 10:25:47 +0000 (Wed, 07 Apr 2010)
Log Message:
-----------
Partly introduced patch by gmagoon, fixing scfenergies and homos for the regression QVGXLLKOCUKJST-UHFFFAOYAJmult3Fixed.out
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
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From: <la...@us...> - 2010-04-07 10:03:55
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Revision: 903
http://cclib.svn.sourceforge.net/cclib/?rev=903&view=rev
Author: langner
Date: 2010-04-07 10:03:49 +0000 (Wed, 07 Apr 2010)
Log Message:
-----------
Added regression file donated by Gregory Magoon (QVGXLLKOCUKJST-UHFFFAOYAJmult3Fixed.out), see cclib-devel mailing thread from 2010-04-06.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/test/regression.py
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From: <ate...@us...> - 2010-04-05 01:53:27
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Revision: 902
http://cclib.svn.sourceforge.net/cclib/?rev=902&view=rev
Author: atenderholt
Date: 2010-04-05 01:53:21 +0000 (Mon, 05 Apr 2010)
Log Message:
-----------
Turbomol branch: adding vibmasses support to the ADF and Gaussian parsers
Modified Paths:
--------------
branches/turbomoleparser/src/cclib/parser/adfparser.py
branches/turbomoleparser/src/cclib/parser/gaussianparser.py
branches/turbomoleparser/src/scripts/ccget
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