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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...> - 2006-07-21 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 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...> - 2006-07-22 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...> - 2006-07-23 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 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 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...> - 2006-07-24 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...> - 2006-07-24 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...> - 2006-08-01 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...> - 2006-08-07 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...> - 2006-08-08 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...> - 2006-08-09 15:44:48
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Revision: 295 Author: baoilleach Date: 2006-08-09 08:44:38 -0700 (Wed, 09 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=295&view=rev Log Message: ----------- GAMESS-UK parser: Fixed bug with mocoeffs...wasn't taking into account the fact that FORMAT HIGH changes the number of columns per line from 7-->10. Now it's column-independent. 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...> - 2006-08-14 16:07:25
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Revision: 302 Author: baoilleach Date: 2006-08-14 09:07:05 -0700 (Mon, 14 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=302&view=rev Log Message: ----------- GAMESS-UK geovalues: Wasn't creating the right type of data structure to pass the tests. Now it is. 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...> - 2006-08-15 17:16:09
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Revision: 306 Author: baoilleach Date: 2006-08-15 10:15:57 -0700 (Tue, 15 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=306&view=rev Log Message: ----------- GAMESS-UK parser: mosyms was extracting too many symmetries for geometry optimisations containing the IPRINT SCF keyword. I've hauled it back into line. 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...> - 2006-08-17 14:23:21
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Revision: 307 Author: baoilleach Date: 2006-08-17 07:23:03 -0700 (Thu, 17 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=307&view=rev Log Message: ----------- GAMESS UK parser: Now parses atomcoords correctly from SP calcs as well as geo-opt calcs. As a result, it now passes the testSP.py tests. 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...> - 2006-08-17 14:43:24
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Revision: 308 Author: baoilleach Date: 2006-08-17 07:43:14 -0700 (Thu, 17 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=308&view=rev Log Message: ----------- GAMESS UK parser: Running ccget on the examples supplied with GAMESS 7.0, gbasis failed to parse on chap12/pyridine2_21m10r.out. Fixed this problem. 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...> - 2006-08-17 15:11:03
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Revision: 309 Author: baoilleach Date: 2006-08-17 08:10:58 -0700 (Thu, 17 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=309&view=rev Log Message: ----------- GAMESS UK parser: Parsing the scfvalues failed on the example file chap12/pyridine.out in the GAMESS-UK distribution. Fixed this. 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...> - 2006-08-17 15:36:02
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Revision: 310 Author: baoilleach Date: 2006-08-17 08:35:55 -0700 (Thu, 17 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=310&view=rev Log Message: ----------- GAMESS UK parser: Fixed some of the problems parsing mosyms in the GAMESS UK distribution example files. Basically, not all files have a decomposition column in the SYMMETRY ASSIGNMENT. 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...> - 2006-08-17 16:00:54
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Revision: 311 Author: baoilleach Date: 2006-08-17 09:00:42 -0700 (Thu, 17 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=311&view=rev Log Message: ----------- GAMESS UK parser: More fixes for mosyms problems...only one more to come I hope though. Now can parse 40 out of 71 example files (up from 11 on the first pass). 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...> - 2006-08-18 11:37:43
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Revision: 312 Author: baoilleach Date: 2006-08-18 04:37:37 -0700 (Fri, 18 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=312&view=rev Log Message: ----------- GAMESS-UK parser: Fixed mosyms so that it can now parse mg10.out, one of the example data files with the GAMESS UK distribution. cclib now parses 42 out of 71 of the examples 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...> - 2006-08-22 08:43:28
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Revision: 315 Author: baoilleach Date: 2006-08-22 01:42:59 -0700 (Tue, 22 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=315&view=rev Log Message: ----------- GAMESS UK parser: Handling of unrestricted calculations, and 'gvb' 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...> - 2006-08-22 10:22:09
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Revision: 317 Author: baoilleach Date: 2006-08-22 03:22:03 -0700 (Tue, 22 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=317&view=rev Log Message: ----------- GAMESS UK parser: Fixes to handle two GAMESS-UK6.0 example files in the GAMESS7.0 distribution, namely dscf_4.out and duhf_1.out. 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...> - 2006-08-22 14:14:17
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Revision: 319 Author: baoilleach Date: 2006-08-22 07:14:08 -0700 (Tue, 22 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=319&view=rev Log Message: ----------- GAMESS UK: Can now parse aonames. 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...> - 2006-08-23 16:08:46
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Revision: 325 Author: baoilleach Date: 2006-08-23 09:06:57 -0700 (Wed, 23 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=325&view=rev Log Message: ----------- GAMESS-UK parser: Now parses vibfreqs and vibirs. We desperately need some unittests for these though, as I'm unsure of the units at this stage, and whether we should be including/excluding the rotational/vibrational ones or leave it to the user to sort those out. 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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