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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...> - 2006-08-22 10:32:51
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Revision: 318 Author: baoilleach Date: 2006-08-22 03:31:09 -0700 (Tue, 22 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=318&view=rev Log Message: ----------- Log file distribution: Added some GAMESS-UK example files, which I have already fixed. Modified Paths: -------------- trunk/logfiledist 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 08:50:37
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Revision: 316 Author: baoilleach Date: 2006-08-22 01:50:22 -0700 (Tue, 22 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=316&view=rev Log Message: ----------- Tests: Added two more tests to testSPun for moenergies and mosyms. Modified Paths: -------------- 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...> - 2006-08-22 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 08:42:10
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Revision: 314 Author: baoilleach Date: 2006-08-22 01:40:27 -0700 (Tue, 22 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=314&view=rev Log Message: ----------- Tests typo: Corrected some typos in the docstrings of the tests. Modified Paths: -------------- 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...> - 2006-08-22 08:35:05
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Revision: 313 Author: baoilleach Date: 2006-08-22 01:34:55 -0700 (Tue, 22 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=313&view=rev Log Message: ----------- Tests: GAMESS UK SP unrestricted doesn't have all of the molecular orbitals, so made the test easier. Modified Paths: -------------- 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...> - 2006-08-18 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...> - 2006-08-17 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...> - 2006-08-17 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 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 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 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...> - 2006-08-15 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...> - 2006-08-15 15:18:22
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Revision: 305 Author: baoilleach Date: 2006-08-15 08:18:16 -0700 (Tue, 15 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=305&view=rev Log Message: ----------- Jaguar parser: Updating the docstring of normalisesym. 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...> - 2006-08-15 15:15:18
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Revision: 304 Author: baoilleach Date: 2006-08-15 08:15:11 -0700 (Tue, 15 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=304&view=rev Log Message: ----------- Jaguar parser: Normalisesym can now handle orbitals with E symmetry. 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...> - 2006-08-15 10:10:29
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Revision: 303 Author: baoilleach Date: 2006-08-15 03:10:14 -0700 (Tue, 15 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=303&view=rev Log Message: ----------- Jaguar parser: Added normalisesym, with symmetries taken from the example Jaguar files supplied with the Jaguar distribution. Updated the wiki with these symmetries. 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...> - 2006-08-14 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...> - 2006-08-14 15:59:21
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Revision: 301 Author: baoilleach Date: 2006-08-14 08:59:07 -0700 (Mon, 14 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=301&view=rev Log Message: ----------- ccget: Changed guesstype to ccopen. Modified Paths: -------------- trunk/src/scripts/ccget 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...> - 2006-08-11 16:03:56
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Revision: 300 Author: baoilleach Date: 2006-08-11 09:03:51 -0700 (Fri, 11 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=300&view=rev Log Message: ----------- Tests: Try ccopening and parsing every data file we have...one possible problem with an ADF file. Modified Paths: -------------- trunk/test/testccopen.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...> - 2006-08-10 20:52:16
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Revision: 299 Author: baoilleach Date: 2006-08-10 13:51:59 -0700 (Thu, 10 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=299&view=rev Log Message: ----------- Renamed guesstype to ccopen. Modified Paths: -------------- trunk/src/cclib/method/volume.py trunk/src/cclib/parser/__init__.py trunk/src/cclib/parser/utils.py trunk/test/regression.py Added Paths: ----------- trunk/test/testccopen.py Removed Paths: ------------- trunk/test/testguesstype.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...> - 2006-08-10 20:38:38
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Revision: 298 Author: baoilleach Date: 2006-08-10 13:38:31 -0700 (Thu, 10 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=298&view=rev Log Message: ----------- GAMESS parser: assert statement caught a 'new' orbital type in C_bigbasis.out 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...> - 2006-08-10 20:28:34
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Revision: 297 Author: baoilleach Date: 2006-08-10 13:28:29 -0700 (Thu, 10 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=297&view=rev Log Message: ----------- ccget: Can now handle wildcards in Windows. Modified Paths: -------------- trunk/src/scripts/ccget 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...> - 2006-08-10 20:28:01
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Revision: 296 Author: baoilleach Date: 2006-08-10 13:27:49 -0700 (Thu, 10 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=296&view=rev Log Message: ----------- guesstype: Updated to distinguish between GAMESS and GAMESS-UK 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...> - 2006-08-09 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. |
