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From: <la...@us...> - 2007-03-27 16:51:25
|
Revision: 601
http://svn.sourceforge.net/cclib/?rev=601&view=rev
Author: langner
Date: 2007-03-27 09:50:59 -0700 (Tue, 27 Mar 2007)
Log Message:
-----------
Changed tolerance for excitation coefficients to 0.0005; a few typos, also.
Modified Paths:
--------------
trunk/test/testCI.py
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From: <la...@us...> - 2007-03-27 16:45:54
|
Revision: 600
http://svn.sourceforge.net/cclib/?rev=600&view=rev
Author: langner
Date: 2007-03-27 09:45:50 -0700 (Tue, 27 Mar 2007)
Log Message:
-----------
Changed Gaussian coefficients in etsecs to unnormalized values (instead of squared and doubled). GAMESS parser now parses symmetries and creates etsyms in some fashion (at least for CIS). Jaguar parser also parses etsecs for CIS and created etsyms ('Sinlget-A' everywhere). Fixed units of etenergies in GAMESS/jaguar parsers. Added generic etenergies/etsecs/etsyms tests, and test for values of etenergies and coefficients in etsecs for water (RHF/CIS in STO-3G).
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/gaussianparser.py
trunk/src/cclib/parser/jaguarparser.py
trunk/test/testCI.py
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From: <la...@us...> - 2007-03-27 14:22:34
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Revision: 599
http://svn.sourceforge.net/cclib/?rev=599&view=rev
Author: langner
Date: 2007-03-27 07:22:32 -0700 (Tue, 27 Mar 2007)
Log Message:
-----------
GAMESS parser now parses etsecs for CIS calcualtions. Note: coefficients are stored unmodified (not squared or doubled). Added appropriate tests for etsecs.
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
trunk/test/testCI.py
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From: <ate...@us...> - 2007-03-26 20:19:59
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Revision: 598
http://svn.sourceforge.net/cclib/?rev=598&view=rev
Author: atenderholt
Date: 2007-03-26 13:19:56 -0700 (Mon, 26 Mar 2007)
Log Message:
-----------
Updated the overlap population analysis to handle different numbers of alpha and beta mocoeffs
Modified Paths:
--------------
trunk/src/cclib/method/opa.py
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From: <ate...@us...> - 2007-03-26 18:58:46
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Revision: 597
http://svn.sourceforge.net/cclib/?rev=597&view=rev
Author: atenderholt
Date: 2007-03-26 11:58:44 -0700 (Mon, 26 Mar 2007)
Log Message:
-----------
Fixed CSPA to work with different number of alpha and beta mocoeffs
Modified Paths:
--------------
trunk/src/cclib/method/cspa.py
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From: <ate...@us...> - 2007-03-26 18:53:02
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Revision: 596
http://svn.sourceforge.net/cclib/?rev=596&view=rev
Author: atenderholt
Date: 2007-03-26 11:52:59 -0700 (Mon, 26 Mar 2007)
Log Message:
-----------
Change the MPA method to work with parsers that have different number of alpha and beta mocoeffs
Modified Paths:
--------------
trunk/src/cclib/method/mpa.py
trunk/src/cclib/method/population.py
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From: <la...@us...> - 2007-03-26 15:39:14
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Revision: 594
http://svn.sourceforge.net/cclib/?rev=594&view=rev
Author: langner
Date: 2007-03-26 07:28:28 -0700 (Mon, 26 Mar 2007)
Log Message:
-----------
Copied logfileparser.py and gaussianparser.py from before r593. Introduced _tointarray from trunk.
Modified Paths:
--------------
branches/parser-refactoring/src/cclib/parser/gaussianparser.py
branches/parser-refactoring/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-03-26 15:39:13
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Revision: 595
http://svn.sourceforge.net/cclib/?rev=595&view=rev
Author: langner
Date: 2007-03-26 07:30:29 -0700 (Mon, 26 Mar 2007)
Log Message:
-----------
Fixed typo.
Modified Paths:
--------------
branches/parser-refactoring/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-03-26 14:06:07
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Revision: 593
http://svn.sourceforge.net/cclib/?rev=593&view=rev
Author: langner
Date: 2007-03-26 07:06:01 -0700 (Mon, 26 Mar 2007)
Log Message:
-----------
Merging all changes in trunk since r492. Leaving refactoring changes only in logfileparser.py and gaussianparser.py, to make testing simple.
Modified Paths:
--------------
branches/parser-refactoring/ANNOUNCE
branches/parser-refactoring/CHANGELOG
branches/parser-refactoring/INSTALL
branches/parser-refactoring/data/regressionfiles.txt
branches/parser-refactoring/downloadwiki.py
branches/parser-refactoring/manifest.py
branches/parser-refactoring/setup.py
branches/parser-refactoring/src/cclib/__init__.py
branches/parser-refactoring/src/cclib/bridge/__init__.py
branches/parser-refactoring/src/cclib/method/cda.py
branches/parser-refactoring/src/cclib/method/cspa.py
branches/parser-refactoring/src/cclib/method/density.py
branches/parser-refactoring/src/cclib/method/fragments.py
branches/parser-refactoring/src/cclib/method/mbo.py
branches/parser-refactoring/src/cclib/method/mpa.py
branches/parser-refactoring/src/cclib/method/opa.py
branches/parser-refactoring/src/cclib/method/population.py
branches/parser-refactoring/src/cclib/parser/adfparser.py
branches/parser-refactoring/src/cclib/parser/gamessparser.py
branches/parser-refactoring/src/cclib/parser/gamessukparser.py
branches/parser-refactoring/src/cclib/parser/gaussianparser.py
branches/parser-refactoring/src/cclib/parser/jaguarparser.py
branches/parser-refactoring/src/cclib/parser/logfileparser.py
branches/parser-refactoring/src/scripts/ccget
branches/parser-refactoring/src/scripts/cda
branches/parser-refactoring/test/bettertest.py
branches/parser-refactoring/test/regression.py
branches/parser-refactoring/test/testBasis.py
branches/parser-refactoring/test/testGeoOpt.py
branches/parser-refactoring/test/testMP.py
branches/parser-refactoring/test/testSPun.py
branches/parser-refactoring/test/testall.py
Added Paths:
-----------
branches/parser-refactoring/data/ADF/basicADF2004.01/MoOCl4-sp.adfin
branches/parser-refactoring/data/ADF/basicADF2004.01/MoOCl4-sp.adfout
branches/parser-refactoring/data/GAMESS/basicGAMESS-US/MoOCl4-sp.inp
branches/parser-refactoring/data/GAMESS/basicGAMESS-US/MoOCl4-sp.out
branches/parser-refactoring/data/GAMESS/basicGAMESS-US/nh3_ts_ir.inp
branches/parser-refactoring/data/GAMESS/basicGAMESS-US/nh3_ts_ir.out
branches/parser-refactoring/data/GAMESS/basicGAMESS-US/water_ccd.inp
branches/parser-refactoring/data/GAMESS/basicGAMESS-US/water_ccd.out
branches/parser-refactoring/data/GAMESS/basicGAMESS-US/water_ccsd(t).inp
branches/parser-refactoring/data/GAMESS/basicGAMESS-US/water_ccsd(t).out
branches/parser-refactoring/data/GAMESS/basicGAMESS-US/water_ccsd.inp
branches/parser-refactoring/data/GAMESS/basicGAMESS-US/water_ccsd.out
branches/parser-refactoring/data/GAMESS/basicGAMESS-US/water_cis.inp
branches/parser-refactoring/data/GAMESS/basicGAMESS-US/water_cis.out
branches/parser-refactoring/data/GAMESS/basicPCGAMESS/dvb_td.inp
branches/parser-refactoring/data/GAMESS/basicPCGAMESS/dvb_td.out
branches/parser-refactoring/data/GAMESS/basicPCGAMESS/water_mp2.inp
branches/parser-refactoring/data/GAMESS/basicPCGAMESS/water_mp2.out
branches/parser-refactoring/data/GAMESS/basicPCGAMESS/water_mp3.inp
branches/parser-refactoring/data/GAMESS/basicPCGAMESS/water_mp3.out
branches/parser-refactoring/data/GAMESS/basicPCGAMESS/water_mp4.inp
branches/parser-refactoring/data/GAMESS/basicPCGAMESS/water_mp4.out
branches/parser-refactoring/data/GAMESS/basicPCGAMESS/water_mp4_sdtq.inp
branches/parser-refactoring/data/GAMESS/basicPCGAMESS/water_mp4_sdtq.out
branches/parser-refactoring/data/GAMESS-UK/basicGAMESS-UK/MoOCl4-sp.in
branches/parser-refactoring/data/GAMESS-UK/basicGAMESS-UK/MoOCl4-sp.out
branches/parser-refactoring/data/GAMESS-UK/basicGAMESS-UK/water_mp2.in
branches/parser-refactoring/data/GAMESS-UK/basicGAMESS-UK/water_mp2.out
branches/parser-refactoring/data/GAMESS-UK/basicGAMESS-UK/water_mp3.in
branches/parser-refactoring/data/GAMESS-UK/basicGAMESS-UK/water_mp3.out
branches/parser-refactoring/data/Gaussian/basicGaussian03/water_ccd.com
branches/parser-refactoring/data/Gaussian/basicGaussian03/water_ccd.log
branches/parser-refactoring/data/Gaussian/basicGaussian03/water_ccsd(t).com
branches/parser-refactoring/data/Gaussian/basicGaussian03/water_ccsd(t).log
branches/parser-refactoring/data/Gaussian/basicGaussian03/water_ccsd.com
branches/parser-refactoring/data/Gaussian/basicGaussian03/water_ccsd.log
branches/parser-refactoring/data/Gaussian/basicGaussian03/water_cis.com
branches/parser-refactoring/data/Gaussian/basicGaussian03/water_cis.log
branches/parser-refactoring/data/Gaussian/basicGaussian03/water_cisd.com
branches/parser-refactoring/data/Gaussian/basicGaussian03/water_cisd.log
branches/parser-refactoring/data/Jaguar/basicJaguar6.5/water_cis.in
branches/parser-refactoring/data/Jaguar/basicJaguar6.5/water_cis.out
branches/parser-refactoring/data/Jaguar/basicJaguar6.5/water_lmp2.in
branches/parser-refactoring/data/Jaguar/basicJaguar6.5/water_lmp2.out
branches/parser-refactoring/test/methods.py
branches/parser-refactoring/test/testCC.py
branches/parser-refactoring/test/testCI.py
branches/parser-refactoring/test/testCore.py
branches/parser-refactoring/test/testTD.py
branches/parser-refactoring/test/testcda.py
Property Changed:
----------------
branches/parser-refactoring/data/ADF/
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From: <la...@us...> - 2007-03-23 15:53:30
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Revision: 592
http://svn.sourceforge.net/cclib/?rev=592&view=rev
Author: langner
Date: 2007-03-23 08:53:28 -0700 (Fri, 23 Mar 2007)
Log Message:
-----------
Added code to Jaguar parser for etenergies and etoscs after CIS calculations; added respective test code & files.
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
trunk/test/testCI.py
Added Paths:
-----------
trunk/data/Jaguar/basicJaguar6.5/water_cis.in
trunk/data/Jaguar/basicJaguar6.5/water_cis.out
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From: <la...@us...> - 2007-03-23 14:55:39
|
Revision: 591
http://svn.sourceforge.net/cclib/?rev=591&view=rev
Author: langner
Date: 2007-03-23 07:55:36 -0700 (Fri, 23 Mar 2007)
Log Message:
-----------
Code for parsing LMP2 energies in Jaguar; added appropraite test code and files.
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
trunk/test/testMP.py
Added Paths:
-----------
trunk/data/Jaguar/basicJaguar6.5/water_lmp2.in
trunk/data/Jaguar/basicJaguar6.5/water_lmp2.out
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From: <la...@us...> - 2007-03-23 13:08:39
|
Revision: 590
http://svn.sourceforge.net/cclib/?rev=590&view=rev
Author: langner
Date: 2007-03-23 06:08:06 -0700 (Fri, 23 Mar 2007)
Log Message:
-----------
Set ignore property on directory with ADF2006.01 regression files.
Property Changed:
----------------
trunk/data/ADF/
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From: <la...@us...> - 2007-03-23 12:41:51
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Revision: 589
http://svn.sourceforge.net/cclib/?rev=589&view=rev
Author: langner
Date: 2007-03-23 05:41:47 -0700 (Fri, 23 Mar 2007)
Log Message:
-----------
Parse irrep subspecies data from output. Modified normalisedegenerates() and fragment for parsing mocoeff/mosyms to correctly repeat degenerate irreps.
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2007-03-23 06:08:52
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Revision: 588
http://svn.sourceforge.net/cclib/?rev=588&view=rev
Author: atenderholt
Date: 2007-03-22 23:08:50 -0700 (Thu, 22 Mar 2007)
Log Message:
-----------
Jaguar parser: Make mocoeffs dimensions be based on the size of moenergies[0] and [1]; only for unrestricted right now. Doesn't break any test files and fixes files where only some of the virtual orbitals are printed.
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
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From: <bao...@us...> - 2007-03-22 06:34:02
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Revision: 587
http://svn.sourceforge.net/cclib/?rev=587&view=rev
Author: baoilleach
Date: 2007-03-21 23:34:00 -0700 (Wed, 21 Mar 2007)
Log Message:
-----------
Forgot to mention the Jaguar parser in the Changelog...Oops!
Modified Paths:
--------------
trunk/CHANGELOG
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From: <bao...@us...> - 2007-03-21 21:09:46
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Revision: 586
http://svn.sourceforge.net/cclib/?rev=586&view=rev
Author: baoilleach
Date: 2007-03-21 14:09:24 -0700 (Wed, 21 Mar 2007)
Log Message:
-----------
Tagging cclib-0.7 for release
Added Paths:
-----------
tags/cclib-0.7/
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From: <bao...@us...> - 2007-03-21 21:03:14
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Revision: 585
http://svn.sourceforge.net/cclib/?rev=585&view=rev
Author: baoilleach
Date: 2007-03-21 14:03:09 -0700 (Wed, 21 Mar 2007)
Log Message:
-----------
Merged revisions 584 via svnmerge from
https://cclib.svn.sourceforge.net/svnroot/cclib/trunk
........
r584 | baoilleach | 2007-03-21 21:01:44 +0000 (Wed, 21 Mar 2007) | 1 line
Bumped version numbers up to 0.7
........
Modified Paths:
--------------
branches/cclib-0.7/ANNOUNCE
branches/cclib-0.7/setup.py
branches/cclib-0.7/src/cclib/__init__.py
Property Changed:
----------------
branches/cclib-0.7/
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From: <bao...@us...> - 2007-03-21 21:02:00
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Revision: 584
http://svn.sourceforge.net/cclib/?rev=584&view=rev
Author: baoilleach
Date: 2007-03-21 14:01:44 -0700 (Wed, 21 Mar 2007)
Log Message:
-----------
Bumped version numbers up to 0.7
Modified Paths:
--------------
trunk/ANNOUNCE
trunk/setup.py
trunk/src/cclib/__init__.py
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From: <bao...@us...> - 2007-03-21 19:57:25
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Revision: 583
http://svn.sourceforge.net/cclib/?rev=583&view=rev
Author: baoilleach
Date: 2007-03-21 12:57:23 -0700 (Wed, 21 Mar 2007)
Log Message:
-----------
Merged revisions 574-575 via svnmerge from
https://cclib.svn.sourceforge.net/svnroot/cclib/trunk
........
r574 | langner | 2007-03-09 16:54:06 +0000 (Fri, 09 Mar 2007) | 1 line
Typos in ANNOUNCE.
........
r575 | langner | 2007-03-09 17:01:17 +0000 (Fri, 09 Mar 2007) | 1 line
Synhed docstring with wiki page.
........
Modified Paths:
--------------
branches/cclib-0.7/ANNOUNCE
branches/cclib-0.7/src/cclib/parser/logfileparser.py
Property Changed:
----------------
branches/cclib-0.7/
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From: <bao...@us...> - 2007-03-21 19:54:59
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Revision: 582
http://svn.sourceforge.net/cclib/?rev=582&view=rev
Author: baoilleach
Date: 2007-03-21 12:54:56 -0700 (Wed, 21 Mar 2007)
Log Message:
-----------
Blocked revisions 571-573,576-579 via svnmerge
........
r571 | langner | 2007-03-04 14:19:13 +0000 (Sun, 04 Mar 2007) | 1 line
Adding CIS test job for GAMESS-US (not for release).
........
r572 | langner | 2007-03-05 16:14:34 +0000 (Mon, 05 Mar 2007) | 1 line
Added testTD.py: tests for TD HF/DFT calculations.
........
r573 | langner | 2007-03-05 17:48:26 +0000 (Mon, 05 Mar 2007) | 1 line
Added CIS test fro Gaussian; new CIS test for GAMESS-US.
........
r576 | langner | 2007-03-14 21:02:01 +0000 (Wed, 14 Mar 2007) | 1 line
Added testCI: tests for Configuration Interaction calculations; GAMESS now parses etenergies from CI output.
........
r577 | langner | 2007-03-14 21:27:29 +0000 (Wed, 14 Mar 2007) | 1 line
Added testCC: tests for Coupled-Cluster calculations.
........
r578 | langner | 2007-03-18 14:27:11 +0000 (Sun, 18 Mar 2007) | 1 line
Added CIS(D) test files for Gaussian (does not parse them correctly yet, though).
........
r579 | langner | 2007-03-19 10:05:24 +0000 (Mon, 19 Mar 2007) | 1 line
Small fix for downloading wiki.
........
Property Changed:
----------------
branches/cclib-0.7/
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From: <bao...@us...> - 2007-03-21 07:45:06
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Revision: 581
http://svn.sourceforge.net/cclib/?rev=581&view=rev
Author: baoilleach
Date: 2007-03-21 00:45:03 -0700 (Wed, 21 Mar 2007)
Log Message:
-----------
New test files from Nuno: I've uploaded all 3 test files from Nuno since they appear to give 3 different error messages. I made the necessary changes to regressionfiles, and regression.py. There are now 3 regression errors.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/test/regression.py
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From: <la...@us...> - 2007-03-20 21:18:31
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Revision: 580
http://svn.sourceforge.net/cclib/?rev=580&view=rev
Author: langner
Date: 2007-03-20 14:18:27 -0700 (Tue, 20 Mar 2007)
Log Message:
-----------
Refactored code thet parses mocoeff in ADF parser: is now independent of number of comment lines between tables, perhaps also a touch more readable.
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
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From: <la...@us...> - 2007-03-19 10:26:09
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Revision: 579
http://svn.sourceforge.net/cclib/?rev=579&view=rev
Author: langner
Date: 2007-03-19 03:05:24 -0700 (Mon, 19 Mar 2007)
Log Message:
-----------
Small fix for downloading wiki.
Modified Paths:
--------------
trunk/downloadwiki.py
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From: <la...@us...> - 2007-03-19 01:17:06
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Revision: 578
http://svn.sourceforge.net/cclib/?rev=578&view=rev
Author: langner
Date: 2007-03-18 07:27:11 -0700 (Sun, 18 Mar 2007)
Log Message:
-----------
Added CIS(D) test files for Gaussian (does not parse them correctly yet, though).
Added Paths:
-----------
trunk/data/Gaussian/basicGaussian03/water_cisd.com
trunk/data/Gaussian/basicGaussian03/water_cisd.log
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From: <la...@us...> - 2007-03-14 21:27:31
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Revision: 577
http://svn.sourceforge.net/cclib/?rev=577&view=rev
Author: langner
Date: 2007-03-14 14:27:29 -0700 (Wed, 14 Mar 2007)
Log Message:
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Added testCC: tests for Coupled-Cluster calculations.
Modified Paths:
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trunk/test/testCI.py
Added Paths:
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trunk/test/testCC.py
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