[cclib-svn] SF.net SVN: cclib:[896] branches/turbomoleparser

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Revision: 896
          http://cclib.svn.sourceforge.net/cclib/?rev=896&view=rev
Author:   atenderholt
Date:     2010-04-04 21:07:11 +0000 (Sun, 04 Apr 2010)

Log Message:
-----------
Turbomol branch: merge changes from trunk, approximately cclib v. 1.0

Modified Paths:
--------------
    branches/turbomoleparser/ANNOUNCE
    branches/turbomoleparser/CHANGELOG
    branches/turbomoleparser/INSTALL
    branches/turbomoleparser/THANKS
    branches/turbomoleparser/data/GAMESS/basicGAMESS-US/water_cis_dets.inp
    branches/turbomoleparser/data/GAMESS/basicGAMESS-US/water_cis_dets.out
    branches/turbomoleparser/data/GAMESS/basicGAMESS-US/water_mp2.out
    branches/turbomoleparser/data/Gaussian/basicGaussian03/C_bigbasis.gjf
    branches/turbomoleparser/data/Gaussian/basicGaussian03/C_bigbasis.out
    branches/turbomoleparser/data/Gaussian/basicGaussian03/metadata.txt
    branches/turbomoleparser/data/Gaussian/basicGaussian03/water_cis.com
    branches/turbomoleparser/data/Gaussian/basicGaussian03/water_cis.log
    branches/turbomoleparser/data/Gaussian/basicGaussian03/water_mp2.com
    branches/turbomoleparser/data/Gaussian/basicGaussian03/water_mp2.log
    branches/turbomoleparser/data/Gaussian/basicGaussian03/water_mp3.com
    branches/turbomoleparser/data/Gaussian/basicGaussian03/water_mp3.log
    branches/turbomoleparser/data/Gaussian/basicGaussian03/water_mp4.com
    branches/turbomoleparser/data/Gaussian/basicGaussian03/water_mp4.log
    branches/turbomoleparser/data/Gaussian/basicGaussian03/water_mp5.com
    branches/turbomoleparser/data/Gaussian/basicGaussian03/water_mp5.log
    branches/turbomoleparser/data/Molpro/basicMolpro2006/dvb_gopt.com
    branches/turbomoleparser/data/Molpro/basicMolpro2006/dvb_gopt.log
    branches/turbomoleparser/data/Molpro/basicMolpro2006/dvb_gopt.out
    branches/turbomoleparser/data/regressionfiles.txt
    branches/turbomoleparser/downloadwiki.py
    branches/turbomoleparser/manifest.py
    branches/turbomoleparser/setup.py
    branches/turbomoleparser/src/cclib/__init__.py
    branches/turbomoleparser/src/cclib/bridge/__init__.py
    branches/turbomoleparser/src/cclib/bridge/cclib2biopython.py
    branches/turbomoleparser/src/cclib/bridge/cclib2openbabel.py
    branches/turbomoleparser/src/cclib/bridge/cclib2pyquante.py
    branches/turbomoleparser/src/cclib/method/calculationmethod.py
    branches/turbomoleparser/src/cclib/method/cda.py
    branches/turbomoleparser/src/cclib/method/cspa.py
    branches/turbomoleparser/src/cclib/method/density.py
    branches/turbomoleparser/src/cclib/method/fragments.py
    branches/turbomoleparser/src/cclib/method/lpa.py
    branches/turbomoleparser/src/cclib/method/mbo.py
    branches/turbomoleparser/src/cclib/method/mpa.py
    branches/turbomoleparser/src/cclib/method/opa.py
    branches/turbomoleparser/src/cclib/method/population.py
    branches/turbomoleparser/src/cclib/method/volume.py
    branches/turbomoleparser/src/cclib/parser/__init__.py
    branches/turbomoleparser/src/cclib/parser/adfparser.py
    branches/turbomoleparser/src/cclib/parser/gamessparser.py
    branches/turbomoleparser/src/cclib/parser/gamessukparser.py
    branches/turbomoleparser/src/cclib/parser/gaussianparser.py
    branches/turbomoleparser/src/cclib/parser/jaguarparser.py
    branches/turbomoleparser/src/cclib/parser/logfileparser.py
    branches/turbomoleparser/src/cclib/parser/molproparser.py
    branches/turbomoleparser/src/cclib/parser/utils.py
    branches/turbomoleparser/src/scripts/ccget
    branches/turbomoleparser/src/scripts/cda
    branches/turbomoleparser/test/bettertest.py
    branches/turbomoleparser/test/regression.py
    branches/turbomoleparser/test/testBasis.py
    branches/turbomoleparser/test/testCC.py
    branches/turbomoleparser/test/testCI.py
    branches/turbomoleparser/test/testCore.py
    branches/turbomoleparser/test/testGeoOpt.py
    branches/turbomoleparser/test/testMP.py
    branches/turbomoleparser/test/testSP.py
    branches/turbomoleparser/test/testSPun.py
    branches/turbomoleparser/test/testTD.py
    branches/turbomoleparser/test/testall.py
    branches/turbomoleparser/test/testcda.py
    branches/turbomoleparser/test/testdata
    branches/turbomoleparser/test/testpopulation.py
    branches/turbomoleparser/test/testvib.py

Added Paths:
-----------
    branches/turbomoleparser/data/ADF/basicADF2007.01/
    branches/turbomoleparser/data/ADF/basicADF2007.01/MoOCl4-sp.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/MoOCl4-sp.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/NH3.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/NH3.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_gopt.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_gopt.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_gopt_b.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_gopt_b.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_ir.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_ir.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_sp.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_sp.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_sp_b.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_sp_b.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_sp_c.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_sp_c.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_sp_d.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_sp_d.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_td.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_td.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_un_sp.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_un_sp.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_un_sp_c.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_un_sp_c.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/metadata.txt
    branches/turbomoleparser/data/ADF/basicADF2007.01/mo_sp.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/mo_sp.adfout
    branches/turbomoleparser/data/GAMESS/basicGAMESS-US/dvb_td.inp
    branches/turbomoleparser/data/GAMESS/basicGAMESS-US/dvb_td.out
    branches/turbomoleparser/data/GAMESS/basicGAMESS-US/dvb_td_trplet.inp
    branches/turbomoleparser/data/GAMESS/basicGAMESS-US/dvb_td_trplet.out
    branches/turbomoleparser/data/GAMESS/basicPCGAMESS/dvb_td_trplet.inp
    branches/turbomoleparser/data/GAMESS/basicPCGAMESS/dvb_td_trplet.out
    branches/turbomoleparser/data/Gaussian/basicGaussian03/water_mp4sdq.com
    branches/turbomoleparser/data/Gaussian/basicGaussian03/water_mp4sdq.log
    branches/turbomoleparser/data/Gaussian/basicGaussian09/
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_gopt.gjf
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_gopt.log
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_ir.gjf
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_ir.log
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_raman.gjf
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_raman.log
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_sp.gjf
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_sp.log
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_sp_basis.gjf
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_sp_basis.log
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_sp_basis_b.gjf
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_sp_basis_b.log
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_td.gjf
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_td.log
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_un_sp.gjf
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_un_sp.log
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_un_sp_b.gjf
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_un_sp_b.log
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/dvb_gopt.in
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/dvb_gopt.out
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/dvb_gopt_b.in
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/dvb_gopt_b.out
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/dvb_ir.in
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/dvb_ir.out
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/dvb_sp.in
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/dvb_sp.out
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/dvb_sp_b.in
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/dvb_sp_b.out
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/dvb_un_sp.in
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/dvb_un_sp.out
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/water_cis.in
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/water_cis.out
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/water_lmp2.in
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/water_lmp2.out
    branches/turbomoleparser/data/ORCA/
    branches/turbomoleparser/data/ORCA/basicORCA2.6/
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_gopt.inp
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_gopt.out
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_ir.inp
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_ir.out
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_raman.inp
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_raman.out
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_sp.inp
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_sp.out
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_td.inp
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_td.out
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_un_sp.inp
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_un_sp.out
    branches/turbomoleparser/data/ORCA/basicORCA2.6/water_mp2.inp
    branches/turbomoleparser/data/ORCA/basicORCA2.6/water_mp2.out
    branches/turbomoleparser/src/cclib/parser/ccopen.py
    branches/turbomoleparser/src/cclib/parser/orcaparser.py
    branches/turbomoleparser/test/testTDun.py

Removed Paths:
-------------
    branches/turbomoleparser/MANIFEST.in
    branches/turbomoleparser/data/ADF/basicADF2004.01/
    branches/turbomoleparser/data/ADF/basicADF2007.01/MoOCl4-sp.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/MoOCl4-sp.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/NH3.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/NH3.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_gopt.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_gopt.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_gopt_b.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_gopt_b.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_ir.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_ir.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_sp.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_sp.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_sp_b.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_sp_b.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_sp_c.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_sp_c.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_sp_d.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_sp_d.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_td.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_td.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_un_sp.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_un_sp.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_un_sp_c.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/dvb_un_sp_c.adfout
    branches/turbomoleparser/data/ADF/basicADF2007.01/metadata.txt
    branches/turbomoleparser/data/ADF/basicADF2007.01/mo_sp.adfin
    branches/turbomoleparser/data/ADF/basicADF2007.01/mo_sp.adfout
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_gopt.gjf
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_gopt.log
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_ir.gjf
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_ir.log
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_raman.gjf
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_raman.log
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_sp.gjf
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_sp.log
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_sp_basis.gjf
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_sp_basis.log
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_sp_basis_b.gjf
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_sp_basis_b.log
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_td.gjf
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_td.log
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_un_sp.gjf
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_un_sp.log
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_un_sp_b.gjf
    branches/turbomoleparser/data/Gaussian/basicGaussian09/dvb_un_sp_b.log
    branches/turbomoleparser/data/Jaguar/basicJaguar4.2/
    branches/turbomoleparser/data/Jaguar/basicJaguar6.0/
    branches/turbomoleparser/data/Jaguar/basicJaguar6.5/
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/dvb_gopt.in
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/dvb_gopt.out
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/dvb_gopt_b.in
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/dvb_gopt_b.out
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/dvb_ir.in
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/dvb_ir.out
    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/dvb_sp.in
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    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/water_cis.in
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    branches/turbomoleparser/data/Jaguar/basicJaguar7.0/water_lmp2.in
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    branches/turbomoleparser/data/Molpro/basicMolpro2006/C_bigbasis_cart.com
    branches/turbomoleparser/data/Molpro/basicMolpro2006/C_bigbasis_cart.out
    branches/turbomoleparser/data/ORCA/basicORCA2.6/
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_gopt.inp
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_gopt.out
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    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_raman.inp
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    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_sp.inp
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_sp.out
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_td.inp
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_td.out
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_un_sp.inp
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_un_sp.out
    branches/turbomoleparser/data/ORCA/basicORCA2.6/water_mp2.inp
    branches/turbomoleparser/data/ORCA/basicORCA2.6/water_mp2.out

Property Changed:
----------------
    branches/turbomoleparser/
    branches/turbomoleparser/data/Gaussian/
    branches/turbomoleparser/data/Jaguar/
    branches/turbomoleparser/data/Molpro/

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