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From: <bao...@us...> - 2006-07-27 22:35:31
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Revision: 270 Author: baoilleach Date: 2006-07-26 23:54:47 -0700 (Wed, 26 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=270&view=rev Log Message: ----------- Logfile: The clean() method didn't really work properly so I fixed it. It is now possible to reparse (all least for Gaussian files) without errors. 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. |
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From: <bao...@us...> - 2006-07-25 15:18:50
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Revision: 268 Author: baoilleach Date: 2006-07-25 08:18:41 -0700 (Tue, 25 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=268&view=rev Log Message: ----------- Jaguar: Reads in aooverlaps. 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...> - 2006-07-25 07:15:03
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Revision: 267 Author: baoilleach Date: 2006-07-25 00:14:50 -0700 (Tue, 25 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=267&view=rev Log Message: ----------- logfileparser: Added .clean() method, which is supposed to return a parser to its unparsed state. 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. |
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From: <bao...@us...> - 2006-07-24 21:16:03
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Revision: 265 Author: baoilleach Date: 2006-07-24 12:07:35 -0700 (Mon, 24 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=265&view=rev Log Message: ----------- GAMESS-UK: Can now parse aooverlaps. 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...> - 2006-07-24 19:57:57
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Revision: 266 Author: baoilleach Date: 2006-07-24 12:57:49 -0700 (Mon, 24 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=266&view=rev Log Message: ----------- GAMESS-UK: Now normalisesyms can cope with all manner of symmetry labels. 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...> - 2006-07-23 18:54:35
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Revision: 264 Author: baoilleach Date: 2006-07-23 11:54:28 -0700 (Sun, 23 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=264&view=rev Log Message: ----------- GAMESS UK: handles homos for unrestricted calculations correctly. 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...> - 2006-07-23 17:48:50
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Revision: 263 Author: baoilleach Date: 2006-07-23 10:48:40 -0700 (Sun, 23 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=263&view=rev Log Message: ----------- GAMESSUK: Fixed problem parsing unrestricted calculations. The test now tests GAMESS UK SP unres calcs too. Modified Paths: -------------- trunk/src/cclib/parser/gamessukparser.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...> - 2006-07-23 17:13:35
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Revision: 262 Author: baoilleach Date: 2006-07-23 10:13:28 -0700 (Sun, 23 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=262&view=rev Log Message: ----------- Tests: enabled the tests for Jaguar and GAMESS-UK, but then commented out the GAMESS-UK SP unrestricted one, as it had a fatal error. 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...> - 2006-07-23 16:54:33
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Revision: 261 Author: baoilleach Date: 2006-07-23 09:54:23 -0700 (Sun, 23 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=261&view=rev Log Message: ----------- GAMESS UK: Now reads mosyms fine for all the examples to hand, and passes all of the GeoOpt tests. Need to create a list of all possible symmetry labels for GAMESS UK...maybe email the developers? 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...> - 2006-07-23 16:18:59
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Revision: 260 Author: baoilleach Date: 2006-07-23 09:18:50 -0700 (Sun, 23 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=260&view=rev Log Message: ----------- GAMESS-UK: extracts scfenergies now. 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...> - 2006-07-23 12:05:49
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Revision: 259 Author: baoilleach Date: 2006-07-23 05:05:35 -0700 (Sun, 23 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=259&view=rev Log Message: ----------- GAMESS-UK parser: now can parse scftargets and scfvalues. Changed the test so that it now tests the new log file with SCF convergence information. Modified Paths: -------------- trunk/src/cclib/parser/gamessukparser.py trunk/test/testGeoOpt.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...> - 2006-07-23 09:40:27
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Revision: 258 Author: baoilleach Date: 2006-07-23 02:40:18 -0700 (Sun, 23 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=258&view=rev Log Message: ----------- Data: Adding geo-opt calc with SCF convergence information Modified Paths: -------------- trunk/data/GAMESS-UK/basicGAMESS-UK/metadata.txt Added Paths: ----------- trunk/data/GAMESS-UK/basicGAMESS-UK/dvb_gopt_d.in trunk/data/GAMESS-UK/basicGAMESS-UK/dvb_gopt_d.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...> - 2006-07-22 20:54:57
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Revision: 257 Author: baoilleach Date: 2006-07-22 13:54:49 -0700 (Sat, 22 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=257&view=rev Log Message: ----------- GAMESS-UK: now can parse geotargets and geovalues for both OPTXYZ and OPTIMZE 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...> - 2006-07-22 14:41:49
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Revision: 256 Author: baoilleach Date: 2006-07-22 01:08:55 -0700 (Sat, 22 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=256&view=rev Log Message: ----------- Adding a geometry optimization in internal coordinates. Modified Paths: -------------- trunk/data/GAMESS-UK/basicGAMESS-UK/metadata.txt Added Paths: ----------- trunk/data/GAMESS-UK/basicGAMESS-UK/dvb_gopt_c.in trunk/data/GAMESS-UK/basicGAMESS-UK/dvb_gopt_c.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...> - 2006-07-21 10:42:00
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Revision: 255 Author: baoilleach Date: 2006-07-21 03:41:54 -0700 (Fri, 21 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=255&view=rev Log Message: ----------- GAMESS UK parser: added nbasis, homos, moenergies 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...> - 2006-07-21 08:48:59
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Revision: 254 Author: baoilleach Date: 2006-07-21 01:48:55 -0700 (Fri, 21 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=254&view=rev Log Message: ----------- gamess now extracts atomcoords correctly, and passes one test. 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...> - 2006-07-21 08:48:21
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Revision: 253 Author: baoilleach Date: 2006-07-21 01:47:59 -0700 (Fri, 21 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=253&view=rev Log Message: ----------- Changed reference to removed conversion 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...> - 2006-07-21 08:46:00
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Revision: 252 Author: baoilleach Date: 2006-07-21 01:45:54 -0700 (Fri, 21 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=252&view=rev Log Message: ----------- Removed duplicate conversion. Modified Paths: -------------- trunk/src/cclib/parser/utils.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...> - 2006-07-21 08:43:06
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Revision: 251 Author: baoilleach Date: 2006-07-21 01:42:09 -0700 (Fri, 21 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=251&view=rev Log Message: ----------- Added conversion from bohr to Angstrom Modified Paths: -------------- trunk/src/cclib/parser/utils.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...> - 2006-07-20 16:51:30
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Revision: 250 Author: baoilleach Date: 2006-07-20 09:51:25 -0700 (Thu, 20 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=250&view=rev Log Message: ----------- Parser: can extract atomnos, atomcoords and natom...to some extent :-) 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...> - 2006-07-20 16:20:38
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Revision: 249 Author: baoilleach Date: 2006-07-20 09:20:33 -0700 (Thu, 20 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=249&view=rev Log Message: ----------- Preparing the test suite for testing GAMESSUK Modified Paths: -------------- trunk/test/testGeoOpt.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...> - 2006-07-20 16:09:10
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Revision: 248 Author: baoilleach Date: 2006-07-20 09:08:50 -0700 (Thu, 20 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=248&view=rev Log Message: ----------- Tidying up things to start work on the GAMESS UK parser. Modified Paths: -------------- trunk/src/cclib/parser/__init__.py 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...> - 2006-07-20 16:04:57
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Revision: 247 Author: baoilleach Date: 2006-07-20 09:04:50 -0700 (Thu, 20 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=247&view=rev Log Message: ----------- Renaming gamessuk.py to gamessukparser.py in keeping with the other file names. Added Paths: ----------- trunk/src/cclib/parser/gamessukparser.py Removed Paths: ------------- trunk/src/cclib/parser/gamessuk.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...> - 2006-07-20 16:04:16
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Revision: 246 Author: baoilleach Date: 2006-07-20 09:04:09 -0700 (Thu, 20 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=246&view=rev Log Message: ----------- Creation of gamessuk parser. Added Paths: ----------- trunk/src/cclib/parser/gamessuk.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...> - 2006-07-20 15:59:01
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Revision: 245 Author: baoilleach Date: 2006-07-20 08:58:49 -0700 (Thu, 20 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=245&view=rev Log Message: ----------- Removed splits over several lines Modified Paths: -------------- trunk/ANNOUNCE This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
