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From: <bao...@us...> - 2008-07-07 20:36:49
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Revision: 826
http://cclib.svn.sourceforge.net/cclib/?rev=826&view=rev
Author: baoilleach
Date: 2008-07-07 13:36:00 -0700 (Mon, 07 Jul 2008)
Log Message:
-----------
Bump version to 0.9
Modified Paths:
--------------
trunk/ANNOUNCE
trunk/setup.py
trunk/src/cclib/__init__.py
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From: <bao...@us...> - 2008-07-07 19:22:09
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Revision: 825
http://cclib.svn.sourceforge.net/cclib/?rev=825&view=rev
Author: baoilleach
Date: 2008-07-07 12:21:04 -0700 (Mon, 07 Jul 2008)
Log Message:
-----------
Merged revisions 818-824 via svnmerge from
https://cclib.svn.sf.net/svnroot/cclib/trunk
........
r822 | langner | 2008-06-17 09:08:15 +0100 (Tue, 17 Jun 2008) | 1 line
Updated changelog a bit.
........
r823 | langner | 2008-06-17 09:26:15 +0100 (Tue, 17 Jun 2008) | 1 line
Added reference to the paper.
........
r824 | baoilleach | 2008-07-07 20:18:43 +0100 (Mon, 07 Jul 2008) | 1 line
Minor edit
........
Modified Paths:
--------------
branches/cclib-0.9/ANNOUNCE
branches/cclib-0.9/CHANGELOG
Property Changed:
----------------
branches/cclib-0.9/
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From: <bao...@us...> - 2008-07-07 19:18:59
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Revision: 824
http://cclib.svn.sourceforge.net/cclib/?rev=824&view=rev
Author: baoilleach
Date: 2008-07-07 12:18:43 -0700 (Mon, 07 Jul 2008)
Log Message:
-----------
Minor edit
Modified Paths:
--------------
trunk/CHANGELOG
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From: <la...@us...> - 2008-06-17 08:26:17
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Revision: 823
http://cclib.svn.sourceforge.net/cclib/?rev=823&view=rev
Author: langner
Date: 2008-06-17 01:26:15 -0700 (Tue, 17 Jun 2008)
Log Message:
-----------
Added reference to the paper.
Modified Paths:
--------------
trunk/ANNOUNCE
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From: <la...@us...> - 2008-06-17 08:08:18
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Revision: 822
http://cclib.svn.sourceforge.net/cclib/?rev=822&view=rev
Author: langner
Date: 2008-06-17 01:08:15 -0700 (Tue, 17 Jun 2008)
Log Message:
-----------
Updated changelog a bit.
Modified Paths:
--------------
trunk/CHANGELOG
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From: <bao...@us...> - 2008-06-15 13:17:19
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Revision: 821
http://cclib.svn.sourceforge.net/cclib/?rev=821&view=rev
Author: baoilleach
Date: 2008-06-15 06:17:17 -0700 (Sun, 15 Jun 2008)
Log Message:
-----------
Tagging cclib 0.9b for release
Added Paths:
-----------
tags/cclib-0.9b/
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From: <bao...@us...> - 2008-06-15 13:14:29
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Revision: 820
http://cclib.svn.sourceforge.net/cclib/?rev=820&view=rev
Author: baoilleach
Date: 2008-06-15 06:14:24 -0700 (Sun, 15 Jun 2008)
Log Message:
-----------
Initialized merge tracking via "svnmerge" with revisions "1-817" from
https://cclib.svn.sf.net/svnroot/cclib/trunk
Property Changed:
----------------
branches/cclib-0.9/
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From: <bao...@us...> - 2008-06-15 13:10:12
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Revision: 819
http://cclib.svn.sourceforge.net/cclib/?rev=819&view=rev
Author: baoilleach
Date: 2008-06-15 06:10:05 -0700 (Sun, 15 Jun 2008)
Log Message:
-----------
Need to remove MANIFEST.in as otherwise it includes all of the SVN directories
Removed Paths:
-------------
branches/cclib-0.9/MANIFEST.in
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From: <bao...@us...> - 2008-06-15 12:56:31
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Revision: 818
http://cclib.svn.sourceforge.net/cclib/?rev=818&view=rev
Author: baoilleach
Date: 2008-06-15 05:56:25 -0700 (Sun, 15 Jun 2008)
Log Message:
-----------
Creating release branch for cclib 0.9
Added Paths:
-----------
branches/cclib-0.9/
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From: <bao...@us...> - 2008-06-15 12:53:54
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Revision: 817
http://cclib.svn.sourceforge.net/cclib/?rev=817&view=rev
Author: baoilleach
Date: 2008-06-15 05:53:52 -0700 (Sun, 15 Jun 2008)
Log Message:
-----------
Getting ready for release branch of cclib 0.9
Modified Paths:
--------------
trunk/ANNOUNCE
trunk/CHANGELOG
trunk/setup.py
trunk/src/cclib/__init__.py
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From: <bao...@us...> - 2008-06-15 12:04:43
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Revision: 816
http://cclib.svn.sourceforge.net/cclib/?rev=816&view=rev
Author: baoilleach
Date: 2008-06-15 05:03:29 -0700 (Sun, 15 Jun 2008)
Log Message:
-----------
Minor fix for bridge __init__.py to handle import error when importing Biopython.
Modified Paths:
--------------
trunk/src/cclib/bridge/__init__.py
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From: <bao...@us...> - 2008-06-15 12:02:20
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Revision: 815
http://cclib.svn.sourceforge.net/cclib/?rev=815&view=rev
Author: baoilleach
Date: 2008-06-15 05:02:08 -0700 (Sun, 15 Jun 2008)
Log Message:
-----------
etsec, CI and Jaguar: Updated Jaguar parser to extract the correct etsecs (follow on from etsec work around Nov 11 2007). Updated testCI to handle the new values.
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
trunk/test/testCI.py
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From: <ate...@us...> - 2008-05-30 00:11:30
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Revision: 814
http://cclib.svn.sourceforge.net/cclib/?rev=814&view=rev
Author: atenderholt
Date: 2008-05-29 17:11:28 -0700 (Thu, 29 May 2008)
Log Message:
-----------
Bug fix, gaussian: frequency displacements were not parsed correctly when that section of the code was re-written back around revision 667 (i think).
Revision Links:
--------------
http://cclib.svn.sourceforge.net/cclib/?rev=667&view=rev
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
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From: <la...@us...> - 2008-05-23 17:21:35
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Revision: 813
http://cclib.svn.sourceforge.net/cclib/?rev=813&view=rev
Author: langner
Date: 2008-05-23 10:21:14 -0700 (Fri, 23 May 2008)
Log Message:
-----------
Removing regression ptnh3_2_H2O_2_2plus (Jaguar 7.0) per request of author.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
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From: <ate...@us...> - 2008-05-14 00:37:45
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Revision: 812
http://cclib.svn.sourceforge.net/cclib/?rev=812&view=rev
Author: atenderholt
Date: 2008-05-13 17:37:41 -0700 (Tue, 13 May 2008)
Log Message:
-----------
ADF parser: fixed a bug that didn't correctly determine symmetry labels for an unrestricted, d3h calculation (regression file WH6-opt.adfout)
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/adfparser.py
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From: <la...@us...> - 2008-05-13 19:16:15
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Revision: 811
http://cclib.svn.sourceforge.net/cclib/?rev=811&view=rev
Author: langner
Date: 2008-05-13 12:15:49 -0700 (Tue, 13 May 2008)
Log Message:
-----------
Quick fix to Jaguar parser for ptnh3_2_H2O_2_2plus output sent in by Jean-Didier Mar?\195?\169chal. Added the output file to regressions, also.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/jaguarparser.py
trunk/test/regression.py
Property Changed:
----------------
trunk/data/Jaguar/
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From: <bao...@us...> - 2008-04-19 10:09:22
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Revision: 810
http://cclib.svn.sourceforge.net/cclib/?rev=810&view=rev
Author: baoilleach
Date: 2008-04-19 03:09:16 -0700 (Sat, 19 Apr 2008)
Log Message:
-----------
I've set the nwchem parser up for testing for single point calculations.
Modified Paths:
--------------
branches/nwchem/src/cclib/parser/__init__.py
branches/nwchem/src/cclib/parser/logfileparser.py
branches/nwchem/src/cclib/parser/utils.py
branches/nwchem/test/testSP.py
branches/nwchem/test/testall.py
branches/nwchem/test/testdata
Added Paths:
-----------
branches/nwchem/src/cclib/parser/nwchemparser.py
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From: <la...@us...> - 2008-03-30 21:46:57
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Revision: 809
http://cclib.svn.sourceforge.net/cclib/?rev=809&view=rev
Author: langner
Date: 2008-03-30 14:46:49 -0700 (Sun, 30 Mar 2008)
Log Message:
-----------
SP (Hartree-Fock and DFT) test files for NWChem5.1.
Modified Paths:
--------------
branches/nwchem/data/NWChem/basicNWChem5.1/dvb_sphf.nw
branches/nwchem/data/NWChem/basicNWChem5.1/dvb_sphf.out
Added Paths:
-----------
branches/nwchem/data/NWChem/basicNWChem5.1/dvb_spks.nw
branches/nwchem/data/NWChem/basicNWChem5.1/dvb_spks.out
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From: <la...@us...> - 2008-03-25 12:50:29
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Revision: 808
http://cclib.svn.sourceforge.net/cclib/?rev=808&view=rev
Author: langner
Date: 2008-03-25 05:50:13 -0700 (Tue, 25 Mar 2008)
Log Message:
-----------
First basic NWChem test - single-point Hartree-Fock. The output file is temporary, since it is for version 4.6 instead of 5.1, and with symmetry.
Added Paths:
-----------
branches/nwchem/data/NWChem/basicNWChem5.1/dvb_sphf.nw
branches/nwchem/data/NWChem/basicNWChem5.1/dvb_sphf.out
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From: <la...@us...> - 2008-03-21 13:10:15
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Revision: 807
http://cclib.svn.sourceforge.net/cclib/?rev=807&view=rev
Author: langner
Date: 2008-03-21 06:10:05 -0700 (Fri, 21 Mar 2008)
Log Message:
-----------
Created data directory for NWChem.
Added Paths:
-----------
branches/nwchem/data/NWChem/
branches/nwchem/data/NWChem/basicNWChem5.1/
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From: <la...@us...> - 2008-03-21 12:28:10
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Revision: 806
http://cclib.svn.sourceforge.net/cclib/?rev=806&view=rev
Author: langner
Date: 2008-03-21 05:28:01 -0700 (Fri, 21 Mar 2008)
Log Message:
-----------
Creating branch for NWChem parser.
Added Paths:
-----------
branches/nwchem/
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From: <bao...@us...> - 2007-11-26 17:11:04
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Revision: 805
http://cclib.svn.sourceforge.net/cclib/?rev=805&view=rev
Author: baoilleach
Date: 2007-11-26 09:10:59 -0800 (Mon, 26 Nov 2007)
Log Message:
-----------
Tests: Forgot to check in this test, which I've moved from TestTD.py to here as unrestricted calculations often need more work.
Added Paths:
-----------
trunk/test/testTDun.py
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From: <bao...@us...> - 2007-11-26 17:09:41
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Revision: 804
http://cclib.svn.sourceforge.net/cclib/?rev=804&view=rev
Author: baoilleach
Date: 2007-11-26 09:09:20 -0800 (Mon, 26 Nov 2007)
Log Message:
-----------
ORCA: Added support for TD-DFT
Modified Paths:
--------------
trunk/src/cclib/parser/orcaparser.py
trunk/test/testTD.py
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From: <la...@us...> - 2007-11-19 21:29:14
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Revision: 803
http://cclib.svn.sourceforge.net/cclib/?rev=803&view=rev
Author: langner
Date: 2007-11-19 13:29:10 -0800 (Mon, 19 Nov 2007)
Log Message:
-----------
Import from setuptools ONLY if requested ('egg' in sys.argv), becuase I observe strange behavior when it is used.
Modified Paths:
--------------
trunk/setup.py
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From: <la...@us...> - 2007-11-19 18:15:23
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Revision: 802
http://cclib.svn.sourceforge.net/cclib/?rev=802&view=rev
Author: langner
Date: 2007-11-19 10:11:58 -0800 (Mon, 19 Nov 2007)
Log Message:
-----------
Added optional argument 'tolists' to cclibData.getattributes for convenience.
Modified Paths:
--------------
trunk/src/cclib/data.py
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