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From: <la...@us...> - 2009-07-15 15:42:17
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Revision: 851
http://cclib.svn.sourceforge.net/cclib/?rev=851&view=rev
Author: langner
Date: 2009-07-15 15:42:12 +0000 (Wed, 15 Jul 2009)
Log Message:
-----------
Added unit test for grad attribute in testGeoOpt for Gaussian parser.
Modified Paths:
--------------
trunk/test/testGeoOpt.py
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From: <la...@us...> - 2009-07-15 15:11:04
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Revision: 850
http://cclib.svn.sourceforge.net/cclib/?rev=850&view=rev
Author: langner
Date: 2009-07-15 15:11:01 +0000 (Wed, 15 Jul 2009)
Log Message:
-----------
Add code to parse gradients (forces) from Gaussian calcs - new attribute 'grad'.
Modified Paths:
--------------
trunk/src/cclib/data.py
trunk/src/cclib/parser/gaussianparser.py
trunk/src/cclib/parser/logfileparser.py
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From: <bao...@us...> - 2009-06-04 11:33:04
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Revision: 849
http://cclib.svn.sourceforge.net/cclib/?rev=849&view=rev
Author: baoilleach
Date: 2009-06-04 11:32:30 +0000 (Thu, 04 Jun 2009)
Log Message:
-----------
Parse failure for an AM1 Gaussian calc. Fixed and added test file.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gaussianparser.py
trunk/test/regression.py
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From: <la...@us...> - 2009-04-07 00:43:18
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Revision: 848
http://cclib.svn.sourceforge.net/cclib/?rev=848&view=rev
Author: langner
Date: 2009-04-07 00:43:03 +0000 (Tue, 07 Apr 2009)
Log Message:
-----------
GAMESS parser: issue warning on exception when parsing moenergies. Added regression test cyclopentadienyl.rhf.gms.out.cut.bz2.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gamessparser.py
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From: <la...@us...> - 2009-04-06 22:46:09
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Revision: 847
http://cclib.svn.sourceforge.net/cclib/?rev=847&view=rev
Author: langner
Date: 2009-04-06 22:46:03 +0000 (Mon, 06 Apr 2009)
Log Message:
-----------
Fixed bug 2738818 concerning nosymm and atomcoords in Gaussian parser, and added anb appropriate regression test function.
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
trunk/test/regression.py
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From: <la...@us...> - 2009-04-06 22:08:28
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Revision: 846
http://cclib.svn.sourceforge.net/cclib/?rev=846&view=rev
Author: langner
Date: 2009-04-06 22:08:16 +0000 (Mon, 06 Apr 2009)
Log Message:
-----------
Fixed bug 1767309 concerning atomcoords in non-standard symmetry treatment (symm=follow). Added file attached to bug as a regression test (with explicit test function).
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gaussianparser.py
trunk/test/regression.py
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From: <la...@us...> - 2009-04-06 11:54:55
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Revision: 845
http://cclib.svn.sourceforge.net/cclib/?rev=845&view=rev
Author: langner
Date: 2009-04-06 11:54:43 +0000 (Mon, 06 Apr 2009)
Log Message:
-----------
Fix for 'trimmed' Gaussian log file (missing MOs) cyclopropenyl.rhf.g03.cut.log.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gaussianparser.py
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From: <bao...@us...> - 2009-04-03 15:02:24
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Revision: 844
http://cclib.svn.sourceforge.net/cclib/?rev=844&view=rev
Author: baoilleach
Date: 2009-04-03 15:02:15 +0000 (Fri, 03 Apr 2009)
Log Message:
-----------
Fix for Gaussian coreelectrons parser error.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gaussianparser.py
trunk/test/regression.py
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From: <bao...@us...> - 2009-02-25 13:24:27
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Revision: 843
http://cclib.svn.sourceforge.net/cclib/?rev=843&view=rev
Author: baoilleach
Date: 2009-02-25 11:51:57 +0000 (Wed, 25 Feb 2009)
Log Message:
-----------
Fix for filenames in unicode, e.g. that contain accented characters. Such unicode filenames are generated by GaussSum if the path to the file contains such a character.
Modified Paths:
--------------
trunk/src/cclib/parser/utils.py
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From: <bao...@us...> - 2009-02-23 20:17:04
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Revision: 842
http://cclib.svn.sourceforge.net/cclib/?rev=842&view=rev
Author: baoilleach
Date: 2009-02-23 20:17:02 +0000 (Mon, 23 Feb 2009)
Log Message:
-----------
Add ORCA to the list of programs in setup.py.
Modified Paths:
--------------
branches/cclib-0.9/setup.py
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From: <bao...@us...> - 2009-02-23 19:28:52
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Revision: 841
http://cclib.svn.sourceforge.net/cclib/?rev=841&view=rev
Author: baoilleach
Date: 2009-02-23 19:28:49 +0000 (Mon, 23 Feb 2009)
Log Message:
-----------
Reverting back to tried and tested setup.py as used for cclib 0.8. Bumped version to 0.91
Modified Paths:
--------------
branches/cclib-0.9/setup.py
branches/cclib-0.9/src/cclib/__init__.py
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From: <bao...@us...> - 2009-02-08 16:28:17
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Revision: 840
http://cclib.svn.sourceforge.net/cclib/?rev=840&view=rev
Author: baoilleach
Date: 2009-02-08 16:28:12 +0000 (Sun, 08 Feb 2009)
Log Message:
-----------
Handle PBC (periodic boundary condition) calcs in Gaussian. Test case from Nuno Bandeira.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gaussianparser.py
trunk/test/regression.py
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From: <bao...@us...> - 2009-02-08 16:27:15
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Revision: 839
http://cclib.svn.sourceforge.net/cclib/?rev=839&view=rev
Author: baoilleach
Date: 2009-02-08 16:27:10 +0000 (Sun, 08 Feb 2009)
Log Message:
-----------
Handle exception importing openbabel.
Modified Paths:
--------------
trunk/src/cclib/bridge/__init__.py
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From: <bao...@us...> - 2009-02-04 22:17:18
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Revision: 838
http://cclib.svn.sourceforge.net/cclib/?rev=838&view=rev
Author: baoilleach
Date: 2009-02-04 21:53:01 +0000 (Wed, 04 Feb 2009)
Log Message:
-----------
Added test file supplied by Manuel Melle-Franco and fixed bug in Gaussian vibsym parsing
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gaussianparser.py
trunk/test/regression.py
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From: <ate...@us...> - 2008-09-04 01:53:44
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Revision: 837
http://cclib.svn.sourceforge.net/cclib/?rev=837&view=rev
Author: atenderholt
Date: 2008-09-04 01:53:41 +0000 (Thu, 04 Sep 2008)
Log Message:
-----------
Lowdin population analysis: moved the routine for calculating S^x and S^(1-x) out of the loop since these only need to be calculated once; results in a significant speed improvement
Modified Paths:
--------------
trunk/src/cclib/method/lpa.py
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From: <la...@us...> - 2008-08-11 21:28:53
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Revision: 836
http://cclib.svn.sourceforge.net/cclib/?rev=836&view=rev
Author: langner
Date: 2008-08-11 21:28:44 +0000 (Mon, 11 Aug 2008)
Log Message:
-----------
Added a few digits to the hartree_to_eV conversion factor (27.2113845).
Modified Paths:
--------------
trunk/src/cclib/parser/utils.py
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From: <la...@us...> - 2008-08-11 21:10:27
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Revision: 835
http://cclib.svn.sourceforge.net/cclib/?rev=835&view=rev
Author: langner
Date: 2008-08-11 21:10:12 +0000 (Mon, 11 Aug 2008)
Log Message:
-----------
Added 2CO.ccsd.aug-cc-pVDZ.out to GAMESS regression tests - case of not all MO vectors being printed.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
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From: <la...@us...> - 2008-08-11 21:03:36
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Revision: 834
http://cclib.svn.sourceforge.net/cclib/?rev=834&view=rev
Author: langner
Date: 2008-08-11 21:03:29 +0000 (Mon, 11 Aug 2008)
Log Message:
-----------
Fixed GAMESS parser so that it does not break when not all MO vectors are printed. This is checked by regression test 2CO.ccsd.aug-cc-pVDZ.out. Still, the outcome is not understandable.
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
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From: <bao...@us...> - 2008-07-25 15:21:07
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Revision: 833
http://cclib.svn.sourceforge.net/cclib/?rev=833&view=rev
Author: baoilleach
Date: 2008-07-25 15:21:00 +0000 (Fri, 25 Jul 2008)
Log Message:
-----------
Adding a failing testfile supplied by Bill Gunn. It's easy to fix, but before I do, I just want to add some regression tests to make sure I don't mess anything up.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/test/regression.py
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From: <ate...@us...> - 2008-07-25 04:08:02
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Revision: 832
http://cclib.svn.sourceforge.net/cclib/?rev=832&view=rev
Author: atenderholt
Date: 2008-07-25 04:07:59 +0000 (Fri, 25 Jul 2008)
Log Message:
-----------
ADF parser: minor fix to (hopefully) handle transitions with multiple symmetries (A' and A")
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2008-07-22 18:01:08
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Revision: 831
http://cclib.svn.sourceforge.net/cclib/?rev=831&view=rev
Author: atenderholt
Date: 2008-07-22 18:01:05 +0000 (Tue, 22 Jul 2008)
Log Message:
-----------
TD test: adding support for testing the ADF dvb_td logfile.
Modified Paths:
--------------
trunk/test/testTD.py
trunk/test/testdata
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From: <ate...@us...> - 2008-07-21 21:37:46
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Revision: 830
http://cclib.svn.sourceforge.net/cclib/?rev=830&view=rev
Author: atenderholt
Date: 2008-07-21 21:37:43 +0000 (Mon, 21 Jul 2008)
Log Message:
-----------
ADF parser: implemented etenergies, etoscs, etsyms, and etsecs. have only tested on dvb_td.adfout and a personal research file.
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2008-07-21 17:50:49
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Revision: 829
http://cclib.svn.sourceforge.net/cclib/?rev=829&view=rev
Author: atenderholt
Date: 2008-07-21 17:50:47 +0000 (Mon, 21 Jul 2008)
Log Message:
-----------
ADF test file: adding dvb_td files for a TD-DFT calculation
Added Paths:
-----------
trunk/data/ADF/basicADF2007.01/dvb_td.adfin
trunk/data/ADF/basicADF2007.01/dvb_td.adfout
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From: <bao...@us...> - 2008-07-07 20:59:31
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Revision: 828
http://cclib.svn.sourceforge.net/cclib/?rev=828&view=rev
Author: baoilleach
Date: 2008-07-07 13:58:05 -0700 (Mon, 07 Jul 2008)
Log Message:
-----------
Tagging 0.9 for release
Added Paths:
-----------
tags/cclib-0.9/
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From: <bao...@us...> - 2008-07-07 20:38:32
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Revision: 827
http://cclib.svn.sourceforge.net/cclib/?rev=827&view=rev
Author: baoilleach
Date: 2008-07-07 13:38:18 -0700 (Mon, 07 Jul 2008)
Log Message:
-----------
Merged revisions 825-826 via svnmerge from
https://cclib.svn.sf.net/svnroot/cclib/trunk
........
r826 | baoilleach | 2008-07-07 21:36:00 +0100 (Mon, 07 Jul 2008) | 1 line
Bump version to 0.9
........
Modified Paths:
--------------
branches/cclib-0.9/ANNOUNCE
branches/cclib-0.9/setup.py
branches/cclib-0.9/src/cclib/__init__.py
Property Changed:
----------------
branches/cclib-0.9/
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