cclib-svn

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

[<ate...@us...>]

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
    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/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
    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

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


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[cclib-svn] SF.net SVN: cclib:[918] branches/turbomoleparser

[<ate...@us...>]

Revision: 918
          http://cclib.svn.sourceforge.net/cclib/?rev=918&view=rev
Author:   atenderholt
Date:     2010-09-25 18:43:39 +0000 (Sat, 25 Sep 2010)

Log Message:
-----------
turbomole parser: add support for unrestricted calculations; appears to parse dvb_un_sp fine, but have not verified accuracy of results yet. also, it's missing the overlap matrix.

Modified Paths:
--------------
    branches/turbomoleparser/src/cclib/parser/turbomoleparser.py
    branches/turbomoleparser/src/scripts/merge_turbo

Added Paths:
-----------
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/abend.ridft
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/alpha
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/auxbasis
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/basis
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/beta
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/control
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/converged
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/coord
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/energy
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/gradient
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/hessapprox
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/job.last
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/job.start
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/optinfo
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/statistics
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/tmp.input
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/turbo.out
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/uff.out
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/uffenergy
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/uffgradient
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/uffgradx
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/uffhessian0-0
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/ufftopology


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[cclib-svn] SF.net SVN: cclib:[926] branches/turbomoleparser

[<ate...@us...>]

Revision: 926
          http://cclib.svn.sourceforge.net/cclib/?rev=926&view=rev
Author:   atenderholt
Date:     2011-01-18 01:24:46 +0000 (Tue, 18 Jan 2011)

Log Message:
-----------
Turbmole branch: minor change to merge_turbo script and the version used by setup.py

Modified Paths:
--------------
    branches/turbomoleparser/setup.py
    branches/turbomoleparser/src/scripts/merge_turbo


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[cclib-svn] SF.net SVN: cclib:[927] branches/turbomoleparser

[<ate...@us...>]

Revision: 927
          http://cclib.svn.sourceforge.net/cclib/?rev=927&view=rev
Author:   atenderholt
Date:     2011-01-18 01:49:24 +0000 (Tue, 18 Jan 2011)

Log Message:
-----------
Merged revisions 898-926 via svnmerge from 
https://cclib.svn.sf.net/svnroot/cclib/trunk

........
  r903 | langner | 2010-04-07 03:03:49 -0700 (Wed, 07 Apr 2010) | 1 line
  
  Added regression file donated by Gregory Magoon (QVGXLLKOCUKJST-UHFFFAOYAJmult3Fixed.out), see cclib-devel mailing thread from 2010-04-06.
........
  r904 | langner | 2010-04-07 03:25:47 -0700 (Wed, 07 Apr 2010) | 1 line
  
  Partly introduced patch by gmagoon, fixing scfenergies and homos for the regression QVGXLLKOCUKJST-UHFFFAOYAJmult3Fixed.out
........
  r905 | langner | 2010-04-07 16:13:55 -0700 (Wed, 07 Apr 2010) | 1 line
  
  Added hessian to ccData docstring.
........
  r906 | langner | 2010-04-09 02:38:37 -0700 (Fri, 09 Apr 2010) | 1 line
  
  Added atommasses to ccData.
........
  r907 | langner | 2010-04-09 07:27:24 -0700 (Fri, 09 Apr 2010) | 1 line
  
  Added code for atommasses to Gaussian.
........
  r908 | langner | 2010-04-09 08:28:54 -0700 (Fri, 09 Apr 2010) | 1 line
  
  Added SP test for atommasses, and modified Gaussian code (this block has changed between Gaussian03 and Gaussian09).
........
  r909 | baoilleach | 2010-06-23 11:58:15 -0700 (Wed, 23 Jun 2010) | 1 line
  
  Added Adam's test file for NBsUse changing during a geo opt (changes twice actually), and removed assert statement preventing it from parsing.
........
  r910 | baoilleach | 2010-06-23 13:59:08 -0700 (Wed, 23 Jun 2010) | 1 line
  
  Fix bug reported by Marius Retegan. Some Gaussian 09 output files (e.g. dvb_gopt in our test suite) were missing atomnos.
........
  r912 | baoilleach | 2010-07-22 08:26:23 -0700 (Thu, 22 Jul 2010) | 1 line
  
  Fix G03 parser bug for a log file where several different pseudopotentials were used. Reported by Tiago Silva. Regression test file included.
........
  r913 | baoilleach | 2010-08-17 04:28:11 -0700 (Tue, 17 Aug 2010) | 1 line
  
  Test case and possible fix to Adam's 1000 basis set Gaussian file. I need to get the exact test case.
........
  r914 | baoilleach | 2010-08-17 11:37:36 -0700 (Tue, 17 Aug 2010) | 1 line
  
  Extended regression.py to handle fragment files. The tests for these files start with "testnoparse". Fixed bug for Adam's test file and added it to the test suite.
........
  r915 | atenderholt | 2010-08-29 15:52:32 -0700 (Sun, 29 Aug 2010) | 2 lines
  
  Gaussian parser: fix bug #3055615 dealing with atomnos not being parsed correctly (actually just not added to the Gaussian object). Created regression test.
........
  r916 | atenderholt | 2010-09-19 17:33:03 -0700 (Sun, 19 Sep 2010) | 2 lines
  
  ADF parser: minor modification in the section parsing fooverlaps. ADF versions > 2007 no longer print overlap information by default which caused the parser to abort with a ValueError. Slight re-arrangment and adding a check to see if Overlap is printed. Passes testall and regression, but still need to upload problematic file.
........
  r917 | atenderholt | 2010-09-19 20:08:57 -0700 (Sun, 19 Sep 2010) | 2 lines
  
  Added an ADF2009 file for the regression test.
........
  r921 | baoilleach | 2010-12-17 08:42:41 -0800 (Fri, 17 Dec 2010) | 1 line
  
  Firefly: Fix parsing of a geo-opt that fails. Added test file.
........
  r922 | langner | 2011-01-03 07:06:56 -0800 (Mon, 03 Jan 2011) | 1 line
  
  Applied patch to ORCA parser for bug #3077163 sent by Benjamin Stein.
........
  r923 | langner | 2011-01-03 07:43:21 -0800 (Mon, 03 Jan 2011) | 1 line
  
  Added co.out to regression files (taken from bug #3077163), and added ORCA parser to list of tested in regression.py. Also added ignore on some dirs with regression tests (ADF2009.01 and ORCA 2.8).
........
  r924 | langner | 2011-01-10 06:34:15 -0800 (Mon, 10 Jan 2011) | 1 line
  
  Merged atommasses for ADF parser (from Turbomole branch).
........
  r925 | langner | 2011-01-13 17:41:22 -0800 (Thu, 13 Jan 2011) | 1 line
  
  Reran dvb_gopt for ORCA2.6 with molecular orbital printing, eliminating two errors in the standard test suite.
........

Modified Paths:
--------------
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_gopt.inp
    branches/turbomoleparser/data/ORCA/basicORCA2.6/dvb_gopt.out
    branches/turbomoleparser/data/regressionfiles.txt
    branches/turbomoleparser/src/cclib/parser/adfparser.py
    branches/turbomoleparser/src/cclib/parser/data.py
    branches/turbomoleparser/src/cclib/parser/gamessparser.py
    branches/turbomoleparser/src/cclib/parser/gaussianparser.py
    branches/turbomoleparser/src/cclib/parser/orcaparser.py
    branches/turbomoleparser/src/scripts/ccget
    branches/turbomoleparser/test/regression.py
    branches/turbomoleparser/test/testSP.py

Property Changed:
----------------
    branches/turbomoleparser/
    branches/turbomoleparser/data/ADF/
    branches/turbomoleparser/data/ORCA/


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