[cclib-svn] SF.net SVN: cclib: [713] trunk

[<la...@us...>]

Revision: 713
          http://cclib.svn.sourceforge.net/cclib/?rev=713&view=rev
Author:   langner
Date:     2007-08-08 01:44:55 -0700 (Wed, 08 Aug 2007)

Log Message:
-----------
Introducing nocoeffs: Natural Orbital Coefficients, an laternate for mocoeffs after some post-HF calculations (CIS, MP2). Added code to GAMESS-US and Gaussian parsers, expanded some CIS/MP2 data files, added nocoeffs to attribute lists. Also added a few appropriate methods to MP2/CIS unittests, and added Gaussian MP4(SDQ) test files and unittests.

Modified Paths:
--------------
    trunk/data/GAMESS/basicGAMESS-US/water_cis_dets.inp
    trunk/data/GAMESS/basicGAMESS-US/water_cis_dets.out
    trunk/data/GAMESS/basicGAMESS-US/water_mp2.out
    trunk/data/Gaussian/basicGaussian03/metadata.txt
    trunk/data/Gaussian/basicGaussian03/water_cis.com
    trunk/data/Gaussian/basicGaussian03/water_cis.log
    trunk/data/Gaussian/basicGaussian03/water_mp2.com
    trunk/data/Gaussian/basicGaussian03/water_mp2.log
    trunk/data/Gaussian/basicGaussian03/water_mp3.com
    trunk/data/Gaussian/basicGaussian03/water_mp3.log
    trunk/data/Gaussian/basicGaussian03/water_mp4.com
    trunk/data/Gaussian/basicGaussian03/water_mp4.log
    trunk/data/Gaussian/basicGaussian03/water_mp5.com
    trunk/data/Gaussian/basicGaussian03/water_mp5.log
    trunk/src/cclib/data.py
    trunk/src/cclib/parser/gamessparser.py
    trunk/src/cclib/parser/gaussianparser.py
    trunk/src/scripts/ccget
    trunk/test/testCI.py
    trunk/test/testMP.py
    trunk/test/testdata

Added Paths:
-----------
    trunk/data/Gaussian/basicGaussian03/water_mp4sdq.com
    trunk/data/Gaussian/basicGaussian03/water_mp4sdq.log


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