From: <ate...@us...> - 2010-04-04 21:07:23
|
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/ This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |