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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:
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trunk/data/regressionfiles.txt
trunk/test/regression.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:
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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: <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:
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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: <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:
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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...> - 2010-07-22 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:
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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: <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:
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Test case and possible fix to Adam's 1000 basis set Gaussian file. I need to get the exact test case.
Modified Paths:
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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:
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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:
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trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gaussianparser.py
trunk/test/regression.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:
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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: <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:
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Added an ADF2009 file for the regression test.
Modified Paths:
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trunk/data/regressionfiles.txt
trunk/test/regression.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:
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Firefly: Fix parsing of a geo-opt that fails. Added test file.
Modified Paths:
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trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gamessparser.py
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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:
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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:
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trunk/data/regressionfiles.txt
trunk/test/regression.py
Property Changed:
----------------
trunk/data/ADF/
trunk/data/ORCA/
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From: <bao...@us...> - 2011-03-06 16:26:18
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Revision: 929
http://cclib.svn.sourceforge.net/cclib/?rev=929&view=rev
Author: baoilleach
Date: 2011-03-06 16:26:12 +0000 (Sun, 06 Mar 2011)
Log Message:
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Bump version to 1.0.1b
Modified Paths:
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trunk/setup.py
trunk/src/cclib/__init__.py
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From: <la...@us...> - 2012-11-29 20:06:28
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Revision: 1010
http://cclib.svn.sourceforge.net/cclib/?rev=1010&view=rev
Author: langner
Date: 2012-11-29 20:06:21 +0000 (Thu, 29 Nov 2012)
Log Message:
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Update MoOCl4-sp with a 2012 version (old moved to regressions)
Modified Paths:
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trunk/data/GAMESS/basicGAMESS-US/MoOCl4-sp.inp
trunk/data/GAMESS/basicGAMESS-US/MoOCl4-sp.out
trunk/data/regressionfiles.txt
trunk/test/regression.py
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From: <bao...@us...> - 2011-03-14 13:59:58
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Revision: 931
http://cclib.svn.sourceforge.net/cclib/?rev=931&view=rev
Author: baoilleach
Date: 2011-03-14 13:59:50 +0000 (Mon, 14 Mar 2011)
Log Message:
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Update for 1.0.1
Modified Paths:
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trunk/ANNOUNCE
trunk/CHANGELOG
trunk/INSTALL
trunk/THANKS
trunk/setup.py
trunk/src/cclib/__init__.py
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From: <bao...@us...> - 2011-03-21 09:46:49
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Revision: 935
http://cclib.svn.sourceforge.net/cclib/?rev=935&view=rev
Author: baoilleach
Date: 2011-03-21 09:46:41 +0000 (Mon, 21 Mar 2011)
Log Message:
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Add new attribute, vibanharms, the anharmonic constant matrix (cm-1) to Gaussian09 (requested by John Simmie). Test file added to regressions.
Modified Paths:
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trunk/data/regressionfiles.txt
trunk/src/cclib/parser/data.py
trunk/src/cclib/parser/gaussianparser.py
trunk/test/regression.py
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From: <la...@us...> - 2011-07-17 20:05:15
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Revision: 948
http://cclib.svn.sourceforge.net/cclib/?rev=948&view=rev
Author: langner
Date: 2011-07-17 20:05:09 +0000 (Sun, 17 Jul 2011)
Log Message:
-----------
Added regression file entry for bug 1756789.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/test/regression.py
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From: <bao...@us...> - 2011-09-08 20:36:51
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Revision: 950
http://cclib.svn.sourceforge.net/cclib/?rev=950&view=rev
Author: baoilleach
Date: 2011-09-08 20:36:45 +0000 (Thu, 08 Sep 2011)
Log Message:
-----------
Fix parsing bug reported by Bjoern Baumeier caused by molecules with > 99 atoms having pseudopotentials. Included the start of the log file as a test case.
Modified Paths:
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trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gaussianparser.py
trunk/test/regression.py
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From: <la...@us...> - 2012-01-19 14:36:34
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Revision: 951
http://cclib.svn.sourceforge.net/cclib/?rev=951&view=rev
Author: langner
Date: 2012-01-19 14:36:23 +0000 (Thu, 19 Jan 2012)
Log Message:
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Fix bug 3476063; add log as regression
Modified Paths:
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trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gamessparser.py
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From: <la...@us...> - 2012-04-19 14:16:18
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Revision: 958
http://cclib.svn.sourceforge.net/cclib/?rev=958&view=rev
Author: langner
Date: 2012-04-19 14:16:05 +0000 (Thu, 19 Apr 2012)
Log Message:
-----------
Add more explicit license in source files, and allow LGPL version > 2.1
Modified Paths:
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trunk/CHANGELOG
trunk/downloadwiki.py
trunk/manifest.py
trunk/setup.py
trunk/src/cclib/__init__.py
trunk/src/cclib/bridge/__init__.py
trunk/src/cclib/bridge/cclib2biopython.py
trunk/src/cclib/bridge/cclib2openbabel.py
trunk/src/cclib/bridge/cclib2pyquante.py
trunk/src/cclib/method/__init__.py
trunk/src/cclib/method/calculationmethod.py
trunk/src/cclib/method/cda.py
trunk/src/cclib/method/cspa.py
trunk/src/cclib/method/density.py
trunk/src/cclib/method/fragments.py
trunk/src/cclib/method/lpa.py
trunk/src/cclib/method/mbo.py
trunk/src/cclib/method/mpa.py
trunk/src/cclib/method/opa.py
trunk/src/cclib/method/population.py
trunk/src/cclib/method/volume.py
trunk/src/cclib/parser/__init__.py
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
trunk/src/cclib/parser/utils.py
trunk/src/cclib/progress/__init__.py
trunk/src/cclib/progress/qt4progress.py
trunk/src/cclib/progress/qtprogress.py
trunk/src/cclib/progress/textprogress.py
trunk/src/scripts/ccget
trunk/src/scripts/cda
trunk/test/__init__.py
trunk/test/bettertest.py
trunk/test/methods.py
trunk/test/regression.py
trunk/test/testBasis.py
trunk/test/testCC.py
trunk/test/testCI.py
trunk/test/testCore.py
trunk/test/testGeoOpt.py
trunk/test/testMP.py
trunk/test/testSP.py
trunk/test/testSPun.py
trunk/test/testTD.py
trunk/test/testTDun.py
trunk/test/testall.py
trunk/test/testcda.py
trunk/test/testpopulation.py
trunk/test/testvib.py
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From: <la...@us...> - 2012-04-19 15:17:06
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Revision: 959
http://cclib.svn.sourceforge.net/cclib/?rev=959&view=rev
Author: langner
Date: 2012-04-19 15:16:53 +0000 (Thu, 19 Apr 2012)
Log Message:
-----------
Adjust years in license in source files
Modified Paths:
--------------
trunk/src/cclib/method/cda.py
trunk/src/cclib/method/lpa.py
trunk/src/cclib/parser/ccopen.py
trunk/src/cclib/parser/data.py
trunk/src/cclib/parser/molproparser.py
trunk/src/cclib/parser/orcaparser.py
trunk/src/scripts/cda
trunk/test/__init__.py
trunk/test/methods.py
trunk/test/testCC.py
trunk/test/testCI.py
trunk/test/testCore.py
trunk/test/testMP.py
trunk/test/testTD.py
trunk/test/testTDun.py
trunk/test/testcda.py
trunk/test/testpopulation.py
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From: <la...@us...> - 2012-04-19 16:32:16
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Revision: 960
http://cclib.svn.sourceforge.net/cclib/?rev=960&view=rev
Author: langner
Date: 2012-04-19 16:32:02 +0000 (Thu, 19 Apr 2012)
Log Message:
-----------
Make blank lines consistent according to PEP 8
Modified Paths:
--------------
trunk/downloadwiki.py
trunk/manifest.py
trunk/setup.py
trunk/src/cclib/bridge/__init__.py
trunk/src/cclib/bridge/cclib2biopython.py
trunk/src/cclib/bridge/cclib2openbabel.py
trunk/src/cclib/bridge/cclib2pyquante.py
trunk/src/cclib/method/__init__.py
trunk/src/cclib/method/calculationmethod.py
trunk/src/cclib/method/cda.py
trunk/src/cclib/method/cspa.py
trunk/src/cclib/method/density.py
trunk/src/cclib/method/fragments.py
trunk/src/cclib/method/lpa.py
trunk/src/cclib/method/mbo.py
trunk/src/cclib/method/mpa.py
trunk/src/cclib/method/opa.py
trunk/src/cclib/method/population.py
trunk/src/cclib/method/volume.py
trunk/src/cclib/parser/__init__.py
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
trunk/src/cclib/parser/utils.py
trunk/src/cclib/progress/__init__.py
trunk/src/cclib/progress/qt4progress.py
trunk/src/cclib/progress/qtprogress.py
trunk/src/cclib/progress/textprogress.py
trunk/src/scripts/ccget
trunk/src/scripts/cda
trunk/test/bettertest.py
trunk/test/methods.py
trunk/test/regression.py
trunk/test/testBasis.py
trunk/test/testCC.py
trunk/test/testCI.py
trunk/test/testCore.py
trunk/test/testGeoOpt.py
trunk/test/testMP.py
trunk/test/testSP.py
trunk/test/testSPun.py
trunk/test/testTD.py
trunk/test/testTDun.py
trunk/test/testall.py
trunk/test/testcda.py
trunk/test/testpopulation.py
trunk/test/testvib.py
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From: <la...@us...> - 2012-04-19 17:03:57
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Revision: 961
http://cclib.svn.sourceforge.net/cclib/?rev=961&view=rev
Author: langner
Date: 2012-04-19 17:03:45 +0000 (Thu, 19 Apr 2012)
Log Message:
-----------
Fix and add automatic revision variable in some Python scripts
Modified Paths:
--------------
trunk/downloadwiki.py
trunk/manifest.py
trunk/setup.py
trunk/src/cclib/method/cda.py
trunk/src/cclib/method/fragments.py
trunk/src/cclib/parser/ccopen.py
trunk/src/cclib/parser/data.py
trunk/src/cclib/parser/molproparser.py
trunk/src/cclib/parser/orcaparser.py
trunk/src/cclib/progress/qt4progress.py
trunk/test/testTDun.py
Property Changed:
----------------
trunk/downloadwiki.py
trunk/manifest.py
trunk/setup.py
trunk/src/cclib/method/cda.py
trunk/src/cclib/method/fragments.py
trunk/src/cclib/parser/ccopen.py
trunk/src/cclib/parser/data.py
trunk/src/cclib/parser/molproparser.py
trunk/src/cclib/parser/orcaparser.py
trunk/src/cclib/progress/qt4progress.py
trunk/test/testTDun.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 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 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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