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From: <bou...@us...> - 2006-09-25 12:06:12
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Revision: 344
http://svn.sourceforge.net/cclib/?rev=344&view=rev
Author: bounouar
Date: 2006-09-25 05:05:48 -0700 (Mon, 25 Sep 2006)
Log Message:
-----------
Added molpro parser, and dvb geometry and freq outputs
Modified Paths:
--------------
trunk/MANIFEST
trunk/src/cclib/parser/__init__.py
trunk/src/cclib/parser/logfileparser.py
trunk/src/cclib/parser/utils.py
trunk/src/scripts/ccget
Added Paths:
-----------
trunk/data/Molpro/
trunk/data/Molpro/basicMolpro2006/
trunk/data/Molpro/basicMolpro2006/dvb_gopt.com
trunk/data/Molpro/basicMolpro2006/dvb_gopt.log
trunk/data/Molpro/basicMolpro2006/dvb_gopt.molden
trunk/data/Molpro/basicMolpro2006/dvb_gopt.out
trunk/data/Molpro/basicMolpro2006/dvb_ir.com
trunk/data/Molpro/basicMolpro2006/dvb_ir.log
trunk/data/Molpro/basicMolpro2006/dvb_ir.molden
trunk/data/Molpro/basicMolpro2006/dvb_ir.out
trunk/src/cclib/parser/molproparser.py
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From: <ate...@us...> - 2006-09-23 00:30:12
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Revision: 343
http://svn.sourceforge.net/cclib/?rev=343&view=rev
Author: atenderholt
Date: 2006-09-22 17:30:06 -0700 (Fri, 22 Sep 2006)
Log Message:
-----------
adfparser on Mo4mdt3-1_102.adfout: If scf doesn't converge "but result is acceptable", the parser emits a warning and exits a loop; previously, the parser got stuck in the loop skipping many attributes
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2006-09-21 17:17:35
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Revision: 342
http://svn.sourceforge.net/cclib/?rev=342&view=rev
Author: atenderholt
Date: 2006-09-21 10:17:18 -0700 (Thu, 21 Sep 2006)
Log Message:
-----------
regression.py: Added a specific test to check to see if dvb_un_sp.out has atomnos attribute after parsing
Modified Paths:
--------------
trunk/test/regression.py
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From: <ate...@us...> - 2006-09-20 16:37:22
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Revision: 341
http://svn.sourceforge.net/cclib/?rev=341&view=rev
Author: atenderholt
Date: 2006-09-20 09:34:25 -0700 (Wed, 20 Sep 2006)
Log Message:
-----------
Added a test to Check the unrestricted Gaussian calc for the correct dimensions of atomnos.
Modified Paths:
--------------
trunk/test/testSPun.py
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From: <bao...@us...> - 2006-09-15 07:12:33
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Revision: 340
http://svn.sourceforge.net/cclib/?rev=340&view=rev
Author: baoilleach
Date: 2006-09-15 00:12:22 -0700 (Fri, 15 Sep 2006)
Log Message:
-----------
ANNOUCE, CHANGELOG, THANKS, INSTALL, README, setup.py, __init__.py updated for cclib 0.6
Modified Paths:
--------------
trunk/ANNOUNCE
trunk/CHANGELOG
trunk/INSTALL
trunk/README
trunk/THANKS
trunk/setup.py
trunk/src/cclib/__init__.py
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From: <bao...@us...> - 2006-09-14 19:29:50
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Revision: 339
http://svn.sourceforge.net/cclib/?rev=339&view=rev
Author: baoilleach
Date: 2006-09-14 12:29:41 -0700 (Thu, 14 Sep 2006)
Log Message:
-----------
Made change to manifest.py and hence to MANIFEST to include the unit tests and basic datafiles in the distribution.
Modified Paths:
--------------
trunk/MANIFEST
trunk/manifest.py
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From: <bao...@us...> - 2006-09-14 19:04:26
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Revision: 338
http://svn.sourceforge.net/cclib/?rev=338&view=rev
Author: baoilleach
Date: 2006-09-14 12:04:01 -0700 (Thu, 14 Sep 2006)
Log Message:
-----------
Tidying up the code for the cclib 0.6 release. Removed Jaguar parser. Removed gbasis. Removed volume.py. Removed Jaguar data. All tests pass.
Modified Paths:
--------------
branches/cclib-0.6/src/cclib/parser/gamessparser.py
branches/cclib-0.6/src/cclib/parser/gamessukparser.py
branches/cclib-0.6/src/cclib/parser/gaussianparser.py
branches/cclib-0.6/src/cclib/parser/logfileparser.py
branches/cclib-0.6/src/cclib/parser/utils.py
branches/cclib-0.6/test/testGeoOpt.py
branches/cclib-0.6/test/testSP.py
branches/cclib-0.6/test/testSPun.py
branches/cclib-0.6/test/testall.py
Removed Paths:
-------------
branches/cclib-0.6/data/Jaguar/
branches/cclib-0.6/src/cclib/method/volume.py
branches/cclib-0.6/src/cclib/parser/jaguarparser.py
branches/cclib-0.6/test/testBasis.py
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From: <bao...@us...> - 2006-09-14 18:15:32
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Revision: 337
http://svn.sourceforge.net/cclib/?rev=337&view=rev
Author: baoilleach
Date: 2006-09-14 11:15:20 -0700 (Thu, 14 Sep 2006)
Log Message:
-----------
Creating a release branch for cclib 0.6
Added Paths:
-----------
branches/cclib-0.6/
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From: <ate...@us...> - 2006-09-14 00:37:24
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Revision: 336
http://svn.sourceforge.net/cclib/?rev=336&view=rev
Author: atenderholt
Date: 2006-09-13 17:37:16 -0700 (Wed, 13 Sep 2006)
Log Message:
-----------
Qt4Progress: If no text is passed to initialize or update, skip the setLabelText function.
Modified Paths:
--------------
trunk/src/cclib/progress/qt4progress.py
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From: <ate...@us...> - 2006-09-13 21:22:51
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Revision: 335
http://svn.sourceforge.net/cclib/?rev=335&view=rev
Author: atenderholt
Date: 2006-09-13 14:22:45 -0700 (Wed, 13 Sep 2006)
Log Message:
-----------
Qt4Progress: Needed to call processEvents() using a QEventLoop object to get progress dialog to update.
Modified Paths:
--------------
trunk/src/cclib/progress/qt4progress.py
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From: <ate...@us...> - 2006-09-13 19:42:24
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Revision: 334
http://svn.sourceforge.net/cclib/?rev=334&view=rev
Author: atenderholt
Date: 2006-09-13 12:42:17 -0700 (Wed, 13 Sep 2006)
Log Message:
-----------
ccopen: Allow optional arguments to be passed for the progress classes
qt4progress: begin work on making the progress dialog for Qt4. It gets displayed, but doesn't show progress despite initialize and update being called.
Modified Paths:
--------------
trunk/src/cclib/parser/utils.py
trunk/src/cclib/progress/__init__.py
Added Paths:
-----------
trunk/src/cclib/progress/qt4progress.py
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From: <bao...@us...> - 2006-09-13 19:08:54
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Revision: 333
http://svn.sourceforge.net/cclib/?rev=333&view=rev
Author: baoilleach
Date: 2006-09-13 12:08:45 -0700 (Wed, 13 Sep 2006)
Log Message:
-----------
Adding an output file where the gbasis data was created using gfprint, rather than gjinput. The information is not currently extracted, but neither does it cause an error.
Added Paths:
-----------
trunk/data/Gaussian/basicGaussian03/dvb_sp_basis_b.gjf
trunk/data/Gaussian/basicGaussian03/dvb_sp_basis_b.log
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From: <bao...@us...> - 2006-09-11 16:53:21
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Revision: 332
http://svn.sourceforge.net/cclib/?rev=332&view=rev
Author: baoilleach
Date: 2006-09-11 09:53:13 -0700 (Mon, 11 Sep 2006)
Log Message:
-----------
Use of main() and test() to separate the doctest and the main function.
Modified Paths:
--------------
trunk/test/regression.py
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From: <bao...@us...> - 2006-09-09 15:47:46
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Revision: 331
http://svn.sourceforge.net/cclib/?rev=331&view=rev
Author: baoilleach
Date: 2006-09-09 08:47:37 -0700 (Sat, 09 Sep 2006)
Log Message:
-----------
Renaming testccopen.py to regression.py as it is the new regression test suite.
Added Paths:
-----------
trunk/test/regression.py
Removed Paths:
-------------
trunk/test/testccopen.py
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From: <bao...@us...> - 2006-09-09 15:46:35
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Revision: 330
http://svn.sourceforge.net/cclib/?rev=330&view=rev
Author: baoilleach
Date: 2006-09-09 08:46:29 -0700 (Sat, 09 Sep 2006)
Log Message:
-----------
Added regression test framework
Modified Paths:
--------------
trunk/test/testccopen.py
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From: <bao...@us...> - 2006-09-09 15:46:00
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Revision: 329
http://svn.sourceforge.net/cclib/?rev=329&view=rev
Author: baoilleach
Date: 2006-09-09 08:45:47 -0700 (Sat, 09 Sep 2006)
Log Message:
-----------
Deleted old regression.py as am going to replace with the updated testccopen.py.
Removed Paths:
-------------
trunk/test/regression.py
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From: <bao...@us...> - 2006-08-29 11:00:36
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Revision: 328 Author: baoilleach Date: 2006-08-29 04:00:22 -0700 (Tue, 29 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=328&view=rev Log Message: ----------- Importing a script to download the text from the wiki, and also importing the SVG source of the logo (use Inkscape to view) Added Paths: ----------- trunk/downloadwiki.py trunk/logo_for_ccl.svg 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...> - 2006-08-28 15:50:45
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Revision: 327 Author: baoilleach Date: 2006-08-28 08:50:31 -0700 (Mon, 28 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=327&view=rev Log Message: ----------- Test: Updated the testSPun to use the new Gaussian03 data file, which contains 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...> - 2006-08-28 15:49:19
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Revision: 326 Author: baoilleach Date: 2006-08-28 08:49:04 -0700 (Mon, 28 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=326&view=rev Log Message: ----------- Data files: Added a dvb_un_sp_b *with* symmetry, as it currently fails a test for the number of mosyms, which is zero. Modified Paths: -------------- trunk/data/Gaussian/basicGaussian03/metadata.txt Added Paths: ----------- trunk/data/Gaussian/basicGaussian03/dvb_un_sp_b.gjf trunk/data/Gaussian/basicGaussian03/dvb_un_sp_b.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...> - 2006-08-23 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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From: <bao...@us...> - 2006-08-23 15:22:29
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Revision: 324 Author: baoilleach Date: 2006-08-23 08:22:21 -0700 (Wed, 23 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=324&view=rev Log Message: ----------- test logfiles: Told SVN to ignore the new folders containing test log files for ADF, GAMESS-UK and Jaguar Property Changed: ---------------- trunk/data/ADF/ trunk/data/GAMESS-UK/ trunk/data/Jaguar/ 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 15:18:58
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Revision: 323 Author: baoilleach Date: 2006-08-23 08:18:50 -0700 (Wed, 23 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=323&view=rev Log Message: ----------- logfile distribution: Updated to include the latest ADF logfiles from Nuno Bandeira. These are from ADF2005.01. 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...> - 2006-08-23 13:57:33
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Revision: 322 Author: baoilleach Date: 2006-08-23 06:57:28 -0700 (Wed, 23 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=322&view=rev Log Message: ----------- ADF parser: Fixed final problem with Os3CO12-D3h.out. Now, orbitals of E and T symmetries are added twice and three times, respectively. Modified Paths: -------------- trunk/src/cclib/parser/adfparser.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 13:54:19
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Revision: 321 Author: baoilleach Date: 2006-08-23 06:37:05 -0700 (Wed, 23 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=321&view=rev Log Message: ----------- ADF parser: Bug fix for Os3CO12-D3h.out to parse out the HOMO. The problem was that the line length was not 77 but 78, perhaps due to it being a newer version of ADF. The code is now line length independent. However, a further bug has been identified. E orbitals should be duplicated, and not just entered once. As a result, it is expected that the length of mosyms and moenengergies is not equal to nmo. Modified Paths: -------------- trunk/src/cclib/parser/adfparser.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 12:45:33
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Revision: 320 Author: baoilleach Date: 2006-08-23 05:45:12 -0700 (Wed, 23 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=320&view=rev Log Message: ----------- ADF Parser: Bug was found when parsing Os3CO12-D3h.out from Nuno Bandeira. Components of the same SFO were identified based on the sum of the squares of contributions. However, due to rounding errors in the log file, this doesn't always work. Instead, used a method based on the structure of the log file. In addition, simplified the parsing somewhat by using negative indices for lines with different numbers of split() terms. Modified Paths: -------------- trunk/src/cclib/parser/adfparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
