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From: <la...@us...> - 2007-08-13 16:23:19
|
Revision: 726 http://cclib.svn.sourceforge.net/cclib/?rev=726&view=rev Author: langner Date: 2007-08-13 09:23:01 -0700 (Mon, 13 Aug 2007) Log Message: ----------- Another minor safety check - when setting default coreelectrons after parsing. Modified Paths: -------------- trunk/src/cclib/parser/logfileparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <la...@us...> - 2007-08-13 16:20:35
|
Revision: 725 http://cclib.svn.sourceforge.net/cclib/?rev=725&view=rev Author: langner Date: 2007-08-13 09:20:16 -0700 (Mon, 13 Aug 2007) Log Message: ----------- Minor: safety check before setting nmo=nbasis after parsing. Modified Paths: -------------- trunk/src/cclib/parser/logfileparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <bao...@us...> - 2007-08-13 07:00:38
|
Revision: 724 http://cclib.svn.sourceforge.net/cclib/?rev=724&view=rev Author: baoilleach Date: 2007-08-13 00:00:34 -0700 (Mon, 13 Aug 2007) Log Message: ----------- Enabling main ORCA tests. Modified Paths: -------------- branches/orca/test/testGeoOpt.py branches/orca/test/testSP.py branches/orca/test/testSPun.py branches/orca/test/testTD.py branches/orca/test/testdata branches/orca/test/testvib.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <bao...@us...> - 2007-08-13 07:00:10
|
Revision: 723 http://cclib.svn.sourceforge.net/cclib/?rev=723&view=rev Author: baoilleach Date: 2007-08-13 00:00:07 -0700 (Mon, 13 Aug 2007) Log Message: ----------- Fixed small typo bug in testall.py. Modified Paths: -------------- branches/orca/test/testall.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <la...@us...> - 2007-08-11 12:13:30
|
Revision: 722 http://cclib.svn.sourceforge.net/cclib/?rev=722&view=rev Author: langner Date: 2007-08-11 05:13:26 -0700 (Sat, 11 Aug 2007) Log Message: ----------- Added geotargets/geovalues and vibdisps to Molpro parser, and enhanced gopt test files for non-default geotargets. Added a call after_parsing() method in LogFile.parse, in analogy to LogFile.before_parsing(). Also, removed some garbage in Gaussian parser from previous commits. Modified Paths: -------------- trunk/data/Molpro/basicMolpro2006/dvb_gopt.com trunk/data/Molpro/basicMolpro2006/dvb_gopt.log trunk/data/Molpro/basicMolpro2006/dvb_gopt.out trunk/src/cclib/parser/gaussianparser.py trunk/src/cclib/parser/logfileparser.py trunk/src/cclib/parser/molproparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <bao...@us...> - 2007-08-10 20:46:00
|
Revision: 721 http://cclib.svn.sourceforge.net/cclib/?rev=721&view=rev Author: baoilleach Date: 2007-08-10 13:45:57 -0700 (Fri, 10 Aug 2007) Log Message: ----------- TM branch: Enabling the dvb_sp tests. Added TM to utils.py. Modified Paths: -------------- branches/turbomoleparser/src/cclib/parser/utils.py branches/turbomoleparser/test/testSP.py branches/turbomoleparser/test/testdata This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <la...@us...> - 2007-08-09 19:16:03
|
Revision: 720 http://cclib.svn.sourceforge.net/cclib/?rev=720&view=rev Author: langner Date: 2007-08-09 12:16:00 -0700 (Thu, 09 Aug 2007) Log Message: ----------- Minor: added MANIFEST to svn:ignore on trunk, so it doesn't interfere after building distributions. Property Changed: ---------------- trunk/ This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <cnr...@us...> - 2007-08-09 14:55:52
|
Revision: 719 http://cclib.svn.sourceforge.net/cclib/?rev=719&view=rev Author: cnrowley Date: 2007-08-09 07:55:39 -0700 (Thu, 09 Aug 2007) Log Message: ----------- Cleanup of turbomole vibrational parsing Modified Paths: -------------- branches/turbomoleparser/src/cclib/parser/turbomoleparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <cnr...@us...> - 2007-08-09 14:54:55
|
Revision: 718 http://cclib.svn.sourceforge.net/cclib/?rev=718&view=rev Author: cnrowley Date: 2007-08-09 07:54:53 -0700 (Thu, 09 Aug 2007) Log Message: ----------- Added Turbomole vibrational frequency parsing Modified Paths: -------------- branches/turbomoleparser/src/cclib/parser/turbomoleparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <bao...@us...> - 2007-08-09 07:00:26
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Revision: 717 http://cclib.svn.sourceforge.net/cclib/?rev=717&view=rev Author: baoilleach Date: 2007-08-09 00:00:24 -0700 (Thu, 09 Aug 2007) Log Message: ----------- Fixed bug in GAMESSUK parser: The parser assumed that there were twelve columns of data in the overlap matrix. Modified Paths: -------------- trunk/src/cclib/parser/gamessukparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <bao...@us...> - 2007-08-09 06:48:00
|
Revision: 716 http://cclib.svn.sourceforge.net/cclib/?rev=716&view=rev Author: baoilleach Date: 2007-08-08 23:47:57 -0700 (Wed, 08 Aug 2007) Log Message: ----------- Added test for ensuring that the first row and colm of aooverlaps are identical. There is an annoying bug in GAMESS-UK parser which causes some of the overlap matrix to be parsed incorrectly. Modified Paths: -------------- trunk/test/testSP.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <cnr...@us...> - 2007-08-08 20:12:24
|
Revision: 715 http://cclib.svn.sourceforge.net/cclib/?rev=715&view=rev Author: cnrowley Date: 2007-08-08 13:12:19 -0700 (Wed, 08 Aug 2007) Log Message: ----------- Fixed turbomole aonames assignment bug Modified Paths: -------------- branches/turbomoleparser/src/cclib/parser/turbomoleparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <bao...@us...> - 2007-08-08 10:19:29
|
Revision: 714 http://cclib.svn.sourceforge.net/cclib/?rev=714&view=rev Author: baoilleach Date: 2007-08-08 03:19:27 -0700 (Wed, 08 Aug 2007) Log Message: ----------- Turbomole: Units of atomcoords were bohr, instead of Angstrom (1 more test now passes) Modified Paths: -------------- branches/turbomoleparser/src/cclib/parser/turbomoleparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <la...@us...> - 2007-08-08 08:45:00
|
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 This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <cnr...@us...> - 2007-08-07 15:49:30
|
Revision: 712 http://cclib.svn.sourceforge.net/cclib/?rev=712&view=rev Author: cnrowley Date: 2007-08-07 08:30:09 -0700 (Tue, 07 Aug 2007) Log Message: ----------- Adding parsing of geometry optimization steps Modified Paths: -------------- branches/turbomoleparser/src/cclib/parser/turbomoleparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <la...@us...> - 2007-08-05 21:41:48
|
Revision: 711 http://cclib.svn.sourceforge.net/cclib/?rev=711&view=rev Author: langner Date: 2007-08-05 14:41:45 -0700 (Sun, 05 Aug 2007) Log Message: ----------- Changes needed for parsing multipole files into one object - openlogfile and ccopen also accept a list in the argument 'filename', plus related changes in test code. Works exactly the same as parsing concatenated files. Also, removed miscalaneous debris from lofileparser.py. Modified Paths: -------------- trunk/src/cclib/parser/logfileparser.py trunk/src/cclib/parser/utils.py trunk/test/testall.py trunk/test/testdata This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <la...@us...> - 2007-08-05 12:57:37
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Revision: 710 http://cclib.svn.sourceforge.net/cclib/?rev=710&view=rev Author: langner Date: 2007-08-05 05:57:32 -0700 (Sun, 05 Aug 2007) Log Message: ----------- Fixed parsing Molpro moenergies/mocoeffs when they are printed several times. Modified Paths: -------------- trunk/src/cclib/parser/molproparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <la...@us...> - 2007-08-04 23:28:05
|
Revision: 709 http://cclib.svn.sourceforge.net/cclib/?rev=709&view=rev Author: langner Date: 2007-08-04 16:07:35 -0700 (Sat, 04 Aug 2007) Log Message: ----------- In preparation to release 0.8, dropped support of Numeric - removed all references in cclib. Modified Paths: -------------- trunk/INSTALL trunk/src/cclib/bridge/cclib2biopython.py trunk/src/cclib/bridge/cclib2openbabel.py trunk/src/cclib/data.py trunk/src/cclib/method/cda.py trunk/src/cclib/method/cspa.py trunk/src/cclib/method/density.py trunk/src/cclib/method/fragments.py trunk/src/cclib/method/lpa.py trunk/src/cclib/method/mbo.py trunk/src/cclib/method/mpa.py trunk/src/cclib/method/opa.py trunk/src/cclib/method/population.py trunk/src/cclib/method/volume.py trunk/src/cclib/parser/adfparser.py trunk/src/cclib/parser/gamessparser.py trunk/src/cclib/parser/gamessukparser.py trunk/src/cclib/parser/gaussianparser.py trunk/src/cclib/parser/jaguarparser.py trunk/src/cclib/parser/logfileparser.py trunk/src/cclib/parser/molproparser.py trunk/src/scripts/cda trunk/test/bettertest.py trunk/test/testCC.py trunk/test/testCI.py trunk/test/testCore.py trunk/test/testGeoOpt.py trunk/test/testMP.py trunk/test/testTD.py trunk/test/testpopulation.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <la...@us...> - 2007-08-04 22:46:18
|
Revision: 708 http://cclib.svn.sourceforge.net/cclib/?rev=708&view=rev Author: langner Date: 2007-08-04 15:33:45 -0700 (Sat, 04 Aug 2007) Log Message: ----------- Added another condition so that ccopen recognizes Molpro log files. Made better Molpro GeoOpt test. Added code to Molpro parser for scftargets and scfvalues. Modified Paths: -------------- trunk/data/Molpro/basicMolpro2006/dvb_gopt.com trunk/data/Molpro/basicMolpro2006/dvb_gopt.log trunk/data/Molpro/basicMolpro2006/dvb_gopt.out trunk/src/cclib/parser/molproparser.py trunk/src/cclib/parser/utils.py trunk/test/testdata This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <ate...@us...> - 2007-08-03 21:09:49
|
Revision: 707 http://cclib.svn.sourceforge.net/cclib/?rev=707&view=rev Author: atenderholt Date: 2007-08-03 14:09:47 -0700 (Fri, 03 Aug 2007) Log Message: ----------- ORCA data files: added MP2 calc for water and a TDDFT calc for dvb Added Paths: ----------- branches/orca/data/ORCA/basicORCA2.6/dvb_td.inp branches/orca/data/ORCA/basicORCA2.6/dvb_td.out branches/orca/data/ORCA/basicORCA2.6/water_mp2.inp branches/orca/data/ORCA/basicORCA2.6/water_mp2.out This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <bao...@us...> - 2007-08-02 16:03:20
|
Revision: 706 http://cclib.svn.sourceforge.net/cclib/?rev=706&view=rev Author: baoilleach Date: 2007-08-02 09:03:18 -0700 (Thu, 02 Aug 2007) Log Message: ----------- Added Gaussian regression test file supplied by Christoph Steinbeck. Modified Paths: -------------- trunk/data/regressionfiles.txt This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <bao...@us...> - 2007-08-02 07:00:46
|
Revision: 705 http://cclib.svn.sourceforge.net/cclib/?rev=705&view=rev Author: baoilleach Date: 2007-08-02 00:00:44 -0700 (Thu, 02 Aug 2007) Log Message: ----------- Turbomole: Enabled the GeoOpt and IR tests. Modified Paths: -------------- branches/turbomoleparser/src/cclib/parser/__init__.py branches/turbomoleparser/test/testGeoOpt.py branches/turbomoleparser/test/testall.py branches/turbomoleparser/test/testdata branches/turbomoleparser/test/testvib.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <cnr...@us...> - 2007-07-30 22:29:49
|
Revision: 704 http://cclib.svn.sourceforge.net/cclib/?rev=704&view=rev Author: cnrowley Date: 2007-07-30 15:29:43 -0700 (Mon, 30 Jul 2007) Log Message: ----------- Turbomole dvb_sp and dvb_ir outputs Modified Paths: -------------- branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/GEO_OPT_CONVERGED branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/control branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/coord branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/coord.in branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/energy branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/forceapprox branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/gradient branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/job.last branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/job.start branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/mos branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/statistics branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/turbo.out Added Paths: ----------- branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_ir/ branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_ir/aoforce.out branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_ir/basis branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_ir/control branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_ir/coord branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_ir/ddip branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_ir/energy branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_ir/hessian branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_ir/mos branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_ir/turbo.out branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_sp/ branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_sp/basis branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_sp/control branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_sp/coord branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_sp/energy branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_sp/job.last branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_sp/mos branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_sp/statistics branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_sp/turbo.out This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <cnr...@us...> - 2007-07-30 21:58:13
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Revision: 703 http://cclib.svn.sourceforge.net/cclib/?rev=703&view=rev Author: cnrowley Date: 2007-07-30 14:58:05 -0700 (Mon, 30 Jul 2007) Log Message: ----------- Turbomole dvb_gopt files Added Paths: ----------- branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/GEO_OPT_CONVERGED branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/basis branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/control branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/converged branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/coord branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/coord.in branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/dvb_gopt.out branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/energy branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/forceapprox branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/gradient branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/job.last branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/job.start branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/mos branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/statistics branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/std.out branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/turbo.out This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <bao...@us...> - 2007-07-30 06:51:30
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Revision: 702 http://cclib.svn.sourceforge.net/cclib/?rev=702&view=rev Author: baoilleach Date: 2007-07-29 23:51:25 -0700 (Sun, 29 Jul 2007) Log Message: ----------- Turbomole: Creating a directory structure for example files. Added Paths: ----------- branches/turbomoleparser/data/Turbomole/ branches/turbomoleparser/data/Turbomole/basicTurbomole/ branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_gopt/ This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |