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From: <bao...@us...> - 2006-08-08 09:37:41
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Revision: 294 Author: baoilleach Date: 2006-08-08 02:37:35 -0700 (Tue, 08 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=294&view=rev Log Message: ----------- GAMESS UK parser: Can now read the mocoeffs for restricted calculations (and even if not all present). 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. |
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From: <bao...@us...> - 2006-08-07 20:50:40
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Revision: 293 Author: baoilleach Date: 2006-08-07 13:50:34 -0700 (Mon, 07 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=293&view=rev Log Message: ----------- Tests: Updated tests to test the SP calcs for GAMESS-UK that include information on *all* of the virtual orbitals. Modified Paths: -------------- trunk/test/testSP.py trunk/test/testSPun.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-08-07 20:46:18
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Revision: 292 Author: baoilleach Date: 2006-08-07 13:46:12 -0700 (Mon, 07 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=292&view=rev Log Message: ----------- GAMESS-UK parser: Wasn't creating an array for homos for restricted calculations. 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. |
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From: <bao...@us...> - 2006-08-07 12:50:31
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Revision: 291 Author: baoilleach Date: 2006-08-07 05:50:21 -0700 (Mon, 07 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=291&view=rev Log Message: ----------- Tests: Added tests for gbasis and edited the parsers to agree exactly. Also added gbasis as an option in ccget. Modified Paths: -------------- trunk/src/cclib/parser/gamessparser.py trunk/src/cclib/parser/gamessukparser.py trunk/src/scripts/ccget trunk/test/testall.py Added Paths: ----------- trunk/test/testBasis.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-08-07 11:30:30
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Revision: 290 Author: baoilleach Date: 2006-08-07 04:30:23 -0700 (Mon, 07 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=290&view=rev Log Message: ----------- Tests: Updated to test the Jaguar6.5 files as well as the Jaguar4.2 ones. Modified Paths: -------------- trunk/test/testGeoOpt.py trunk/test/testSP.py trunk/test/testSPun.py trunk/test/testall.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-08-07 10:51:27
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Revision: 289 Author: baoilleach Date: 2006-08-07 03:51:10 -0700 (Mon, 07 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=289&view=rev Log Message: ----------- Data: Adding Jag6.5 datafiles. Added Paths: ----------- trunk/data/Jaguar/basicJaguar6.5/ trunk/data/Jaguar/basicJaguar6.5/dvb_gopt.in trunk/data/Jaguar/basicJaguar6.5/dvb_gopt.out trunk/data/Jaguar/basicJaguar6.5/dvb_gopt_b.in trunk/data/Jaguar/basicJaguar6.5/dvb_gopt_b.out trunk/data/Jaguar/basicJaguar6.5/dvb_ir.in trunk/data/Jaguar/basicJaguar6.5/dvb_ir.out trunk/data/Jaguar/basicJaguar6.5/dvb_sp.in trunk/data/Jaguar/basicJaguar6.5/dvb_sp.out trunk/data/Jaguar/basicJaguar6.5/dvb_sp_b.in trunk/data/Jaguar/basicJaguar6.5/dvb_sp_b.out trunk/data/Jaguar/basicJaguar6.5/dvb_un_sp.in trunk/data/Jaguar/basicJaguar6.5/dvb_un_sp.out This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-08-07 10:46:52
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Revision: 288 Author: baoilleach Date: 2006-08-07 03:46:32 -0700 (Mon, 07 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=288&view=rev Log Message: ----------- Jaguar data: Renamed old basicJaguar to basicJaguar4.2, in preparation for adding Jaguar files from Jag6.5 Modified Paths: -------------- trunk/src/cclib/method/volume.py trunk/test/testGeoOpt.py trunk/test/testSP.py trunk/test/testSPun.py trunk/test/testall.py Added Paths: ----------- trunk/data/Jaguar/basicJaguar4.2/ Removed Paths: ------------- trunk/data/Jaguar/basicJaguar/ This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-08-06 20:51:40
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Revision: 287 Author: baoilleach Date: 2006-08-06 13:51:29 -0700 (Sun, 06 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=287&view=rev Log Message: ----------- Jaguar parser: Extended parser to deal with Jag6.4 scfvalues and vibirs Modified Paths: -------------- trunk/src/cclib/parser/jaguarparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-08-04 12:57:53
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Revision: 286 Author: baoilleach Date: 2006-08-04 05:57:44 -0700 (Fri, 04 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=286&view=rev Log Message: ----------- Data: Adding GAMESS-UK SP calcs (res and unres) which used the FORMAT HIGH directive. This ensures that all of the virtual orbitals are printed, and now just the lowest 5. Added Paths: ----------- trunk/data/GAMESS-UK/basicGAMESS-UK/dvb_sp_b.in trunk/data/GAMESS-UK/basicGAMESS-UK/dvb_sp_b.out trunk/data/GAMESS-UK/basicGAMESS-UK/dvb_un_sp_b.in trunk/data/GAMESS-UK/basicGAMESS-UK/dvb_un_sp_b.out This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-08-04 12:46:46
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Revision: 285 Author: baoilleach Date: 2006-08-04 05:46:38 -0700 (Fri, 04 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=285&view=rev Log Message: ----------- Data: Removing empty GAMESS UK file uploaded by accident Removed Paths: ------------- trunk/data/GAMESS-UK/basicGAMESS-UK/dvb_un_sp.pun This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-08-04 12:40:43
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Revision: 284 Author: baoilleach Date: 2006-08-04 05:40:30 -0700 (Fri, 04 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=284&view=rev Log Message: ----------- Data: Adding Jaguar SP calc with basis set information Added Paths: ----------- trunk/data/Jaguar/basicJaguar/dvb_sp_b.in trunk/data/Jaguar/basicJaguar/dvb_sp_b.out This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-08-02 17:24:15
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Revision: 283 Author: baoilleach Date: 2006-08-02 10:24:09 -0700 (Wed, 02 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=283&view=rev Log Message: ----------- Volume: Fixed error. Wasn't squaring the amplitude. Now it looks good with mayavi!! :-) Modified Paths: -------------- trunk/src/cclib/method/volume.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-08-02 14:32:51
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Revision: 282 Author: baoilleach Date: 2006-08-02 07:32:43 -0700 (Wed, 02 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=282&view=rev Log Message: ----------- Volume: forgot to include the homo itself, when calculating the electron density. Still seems strange though; not quite symmetric when visualised. Modified Paths: -------------- trunk/src/cclib/method/volume.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-08-02 14:26:50
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Revision: 281 Author: baoilleach Date: 2006-08-02 07:26:44 -0700 (Wed, 02 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=281&view=rev Log Message: ----------- volume: fixed typo Modified Paths: -------------- trunk/src/cclib/method/volume.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-08-02 14:25:48
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Revision: 280 Author: baoilleach Date: 2006-08-02 07:25:40 -0700 (Wed, 02 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=280&view=rev Log Message: ----------- volume: added ability to calculate the electron density...hope I've done it right. Modified Paths: -------------- trunk/src/cclib/method/volume.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-08-02 14:00:44
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Revision: 279 Author: baoilleach Date: 2006-08-02 07:00:33 -0700 (Wed, 02 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=279&view=rev Log Message: ----------- volume method: made slightly nicer API to Voume object; now you just name the corners and the spacing. Modified Paths: -------------- trunk/src/cclib/method/volume.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-08-02 12:48:01
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Revision: 278 Author: baoilleach Date: 2006-08-02 05:47:51 -0700 (Wed, 02 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=278&view=rev Log Message: ----------- Module to calculate values of a wavefn and density for each point in a volume. Added Paths: ----------- trunk/src/cclib/method/volume.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-08-02 11:51:54
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Revision: 277 Author: baoilleach Date: 2006-08-02 04:51:47 -0700 (Wed, 02 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=277&view=rev Log Message: ----------- Gaussian: Removed debugging print statement Modified Paths: -------------- trunk/src/cclib/parser/gaussianparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-08-01 20:26:45
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Revision: 276 Author: baoilleach Date: 2006-08-01 13:26:34 -0700 (Tue, 01 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=276&view=rev Log Message: ----------- GAMESS UK: Can now parse gbasis, although you only get the basis for the non-symmetry equivalent atoms. 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. |
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From: <bao...@us...> - 2006-08-01 08:29:56
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Revision: 275 Author: baoilleach Date: 2006-08-01 01:29:22 -0700 (Tue, 01 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=275&view=rev Log Message: ----------- Jaguar data: Rearranged into the standard format we have used for other 'basic' data. Made the necessary changes to the tests so that the number of tests passed is the same. Modified Paths: -------------- trunk/test/testGeoOpt.py trunk/test/testSP.py trunk/test/testSPun.py trunk/test/testall.py Added Paths: ----------- trunk/data/Jaguar/basicJaguar/dvb_gopt.in trunk/data/Jaguar/basicJaguar/dvb_gopt.out trunk/data/Jaguar/basicJaguar/dvb_gopt_b.in trunk/data/Jaguar/basicJaguar/dvb_gopt_b.out trunk/data/Jaguar/basicJaguar/dvb_ir.in trunk/data/Jaguar/basicJaguar/dvb_ir.out trunk/data/Jaguar/basicJaguar/dvb_sp.in trunk/data/Jaguar/basicJaguar/dvb_sp.out trunk/data/Jaguar/basicJaguar/dvb_un_sp.in trunk/data/Jaguar/basicJaguar/dvb_un_sp.out Removed Paths: ------------- trunk/data/Jaguar/basicJaguar/eg01/ trunk/data/Jaguar/basicJaguar/eg02/ trunk/data/Jaguar/basicJaguar/eg03/ trunk/data/Jaguar/basicJaguar/eg06/ This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-08-01 08:23:20
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Revision: 274 Author: baoilleach Date: 2006-08-01 01:23:08 -0700 (Tue, 01 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=274&view=rev Log Message: ----------- GAMESS parser: fixed a bug that bug that I should have caught when by running the tests. Turns out that PC GAMESS and GAMESS UK have slightly different printouts of the Gaussian basis. Modified Paths: -------------- trunk/src/cclib/parser/gamessparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-07-31 07:20:03
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Revision: 273 Author: baoilleach Date: 2006-07-31 00:19:48 -0700 (Mon, 31 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=273&view=rev Log Message: ----------- GAMESS US: added ability to extract gbasis...but only extracts the basis set for the symmetry inequivalent atoms. Need to find some way around this. Modified Paths: -------------- trunk/src/cclib/parser/gamessparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-07-28 21:41:41
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Revision: 271 Author: baoilleach Date: 2006-07-28 01:03:35 -0700 (Fri, 28 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=271&view=rev Log Message: ----------- Data: Adding dvb_sp_basis, a SP calc with basis set information. Modified Paths: -------------- trunk/data/Gaussian/basicGaussian03/metadata.txt Added Paths: ----------- trunk/data/Gaussian/basicGaussian03/dvb_sp_basis.gjf trunk/data/Gaussian/basicGaussian03/dvb_sp_basis.log This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-07-28 21:17:10
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Revision: 269 Author: baoilleach Date: 2006-07-26 23:40:45 -0700 (Wed, 26 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=269&view=rev Log Message: ----------- Gaussian: Fixed bug in parsing scf values. Was not extracting the delta energy value. Modified Paths: -------------- trunk/src/cclib/parser/gaussianparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-07-28 08:40:17
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Revision: 272 Author: baoilleach Date: 2006-07-28 01:40:07 -0700 (Fri, 28 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=272&view=rev Log Message: ----------- Gaussian: Added ability to extract basis functions. For the moment I've named the results gbasis. Modified Paths: -------------- trunk/src/cclib/parser/gaussianparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
