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From: <bao...@us...> - 2006-07-18 16:08:31
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Revision: 244 Author: baoilleach Date: 2006-07-18 09:08:12 -0700 (Tue, 18 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=244&view=rev Log Message: ----------- Tagging cclib-0.5 for release Added Paths: ----------- tags/cclib-0.5/ 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...> - 2006-07-18 16:06:26
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Revision: 243 Author: baoilleach Date: 2006-07-18 09:06:19 -0700 (Tue, 18 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=243&view=rev Log Message: ----------- Applying changes in the trunk from r240:242 Modified Paths: -------------- branches/cclib-0.5-prerelease/CHANGELOG Removed Paths: ------------- branches/cclib-0.5-prerelease/docs/ 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...> - 2006-07-18 11:01:05
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Revision: 242 Author: baoilleach Date: 2006-07-18 04:00:56 -0700 (Tue, 18 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=242&view=rev Log Message: ----------- Created changelog with svn2cl.sh -r 201:420, and then edited it to only include bug fixes and new features since the release of cclib-0.5b. Modified Paths: -------------- trunk/CHANGELOG 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...> - 2006-07-17 08:25:12
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Revision: 241 Author: baoilleach Date: 2006-07-17 01:25:08 -0700 (Mon, 17 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=241&view=rev Log Message: ----------- Removing the docs directory. Nothing useful in there at the moment. Removed Paths: ------------- trunk/docs/ 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...> - 2006-07-16 15:44:19
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Revision: 240 Author: baoilleach Date: 2006-07-16 08:43:13 -0700 (Sun, 16 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=240&view=rev Log Message: ----------- Applying changes in the trunk from r200:239 Modified Paths: -------------- branches/cclib-0.5-prerelease/ANNOUNCE branches/cclib-0.5-prerelease/LICENSE branches/cclib-0.5-prerelease/setup.py branches/cclib-0.5-prerelease/src/cclib/__init__.py branches/cclib-0.5-prerelease/src/cclib/bridge/__init__.py branches/cclib-0.5-prerelease/src/cclib/bridge/cclib2biopython.py branches/cclib-0.5-prerelease/src/cclib/bridge/cclib2openbabel.py branches/cclib-0.5-prerelease/src/cclib/bridge/cclib2pyquante.py branches/cclib-0.5-prerelease/src/cclib/method/__init__.py branches/cclib-0.5-prerelease/src/cclib/method/calculationmethod.py branches/cclib-0.5-prerelease/src/cclib/method/cspa.py branches/cclib-0.5-prerelease/src/cclib/method/density.py branches/cclib-0.5-prerelease/src/cclib/method/mbo.py branches/cclib-0.5-prerelease/src/cclib/method/mpa.py branches/cclib-0.5-prerelease/src/cclib/method/opa.py branches/cclib-0.5-prerelease/src/cclib/method/population.py branches/cclib-0.5-prerelease/src/cclib/parser/__init__.py branches/cclib-0.5-prerelease/src/cclib/parser/adfparser.py branches/cclib-0.5-prerelease/src/cclib/parser/gamessparser.py branches/cclib-0.5-prerelease/src/cclib/parser/gaussianparser.py branches/cclib-0.5-prerelease/src/cclib/parser/logfileparser.py branches/cclib-0.5-prerelease/src/cclib/parser/utils.py branches/cclib-0.5-prerelease/src/cclib/progress/__init__.py branches/cclib-0.5-prerelease/src/cclib/progress/qtprogress.py branches/cclib-0.5-prerelease/src/cclib/progress/textprogress.py branches/cclib-0.5-prerelease/src/scripts/ccget Added Paths: ----------- branches/cclib-0.5-prerelease/logfiledist branches/cclib-0.5-prerelease/test/regression.py branches/cclib-0.5-prerelease/test/testguesstype.py Removed Paths: ------------- branches/cclib-0.5-prerelease/test/parseADF.py branches/cclib-0.5-prerelease/test/parseGAMESS.py branches/cclib-0.5-prerelease/test/parseGaussian.py branches/cclib-0.5-prerelease/test/testauto.py Property Changed: ---------------- branches/cclib-0.5-prerelease/data/ADF/ branches/cclib-0.5-prerelease/data/GAMESS/ branches/cclib-0.5-prerelease/data/Gaussian/ branches/cclib-0.5-prerelease/src/cclib/__init__.py branches/cclib-0.5-prerelease/src/cclib/bridge/__init__.py branches/cclib-0.5-prerelease/src/cclib/bridge/cclib2biopython.py branches/cclib-0.5-prerelease/src/cclib/bridge/cclib2openbabel.py branches/cclib-0.5-prerelease/src/cclib/bridge/cclib2pyquante.py branches/cclib-0.5-prerelease/src/cclib/method/__init__.py branches/cclib-0.5-prerelease/src/cclib/method/calculationmethod.py branches/cclib-0.5-prerelease/src/cclib/method/cspa.py branches/cclib-0.5-prerelease/src/cclib/method/density.py branches/cclib-0.5-prerelease/src/cclib/method/mbo.py branches/cclib-0.5-prerelease/src/cclib/method/mpa.py branches/cclib-0.5-prerelease/src/cclib/method/opa.py branches/cclib-0.5-prerelease/src/cclib/method/population.py branches/cclib-0.5-prerelease/src/cclib/parser/__init__.py branches/cclib-0.5-prerelease/src/cclib/parser/adfparser.py branches/cclib-0.5-prerelease/src/cclib/parser/gamessparser.py branches/cclib-0.5-prerelease/src/cclib/parser/gaussianparser.py branches/cclib-0.5-prerelease/src/cclib/parser/logfileparser.py branches/cclib-0.5-prerelease/src/cclib/parser/utils.py branches/cclib-0.5-prerelease/src/cclib/progress/__init__.py branches/cclib-0.5-prerelease/src/cclib/progress/qtprogress.py branches/cclib-0.5-prerelease/src/cclib/progress/textprogress.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...> - 2006-07-16 15:21:29
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Revision: 239 Author: baoilleach Date: 2006-07-16 08:21:15 -0700 (Sun, 16 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=239&view=rev Log Message: ----------- Changed version number from 0.5b to 0.5. Replaced the LICENSE file with the LGPL. Updated Trove classifiers. Modified Paths: -------------- trunk/ANNOUNCE trunk/LICENSE trunk/setup.py trunk/src/cclib/__init__.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...> - 2006-07-16 15:09:45
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Revision: 238 Author: baoilleach Date: 2006-07-16 08:09:08 -0700 (Sun, 16 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=238&view=rev Log Message: ----------- Changed license to LGPL, and changed initial docstring of every file to a simple license and copyright statement. Also updated the 'Rev' keyword of some Python files Modified Paths: -------------- trunk/src/cclib/__init__.py trunk/src/cclib/bridge/__init__.py trunk/src/cclib/bridge/cclib2biopython.py trunk/src/cclib/bridge/cclib2openbabel.py trunk/src/cclib/bridge/cclib2pyquante.py trunk/src/cclib/method/__init__.py trunk/src/cclib/method/calculationmethod.py trunk/src/cclib/method/cspa.py trunk/src/cclib/method/density.py trunk/src/cclib/method/mbo.py trunk/src/cclib/method/mpa.py trunk/src/cclib/method/opa.py trunk/src/cclib/method/population.py trunk/src/cclib/parser/__init__.py trunk/src/cclib/parser/adfparser.py trunk/src/cclib/parser/gamessparser.py trunk/src/cclib/parser/gaussianparser.py trunk/src/cclib/parser/jaguarparser.py trunk/src/cclib/parser/logfileparser.py trunk/src/cclib/parser/utils.py trunk/src/cclib/progress/__init__.py trunk/src/cclib/progress/qtprogress.py trunk/src/cclib/progress/textprogress.py Property Changed: ---------------- trunk/src/cclib/__init__.py trunk/src/cclib/progress/__init__.py trunk/src/cclib/progress/qtprogress.py trunk/src/cclib/progress/textprogress.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...> - 2006-07-12 10:37:58
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Revision: 237 Author: baoilleach Date: 2006-07-12 03:37:40 -0700 (Wed, 12 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=237&view=rev Log Message: ----------- Bug fix: Mo4OSibdt2-opt.log has no atomcoords despite being a geo-opt. This was due to the fact that the parser was extracting "Input orientation" and not "Standard orientation". It's now changed to "Standard orientation" which works for all of the files in the repository. Added regression test. Added directory Gaussian03 to data/Gaussian and told SVN to ignore it. Edited the logfiledist so that it will include this folder when create the logfile distribution. Modified Paths: -------------- trunk/logfiledist trunk/src/cclib/parser/gaussianparser.py trunk/test/regression.py Property Changed: ---------------- trunk/data/Gaussian/ 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...> - 2006-06-30 13:48:21
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Revision: 236 Author: baoilleach Date: 2006-06-30 06:48:07 -0700 (Fri, 30 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=236&view=rev Log Message: ----------- File addition: logfiledist is a shell script that tars up the large test files in preparation for a release. Added 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...> - 2006-06-29 12:02:04
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Revision: 235 Author: baoilleach Date: 2006-06-29 05:01:50 -0700 (Thu, 29 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=235&view=rev Log Message: ----------- Bugfix: Minor error in ccget error message fixed. 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...> - 2006-06-27 16:08:39
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Revision: 234 Author: baoilleach Date: 2006-06-27 09:08:29 -0700 (Tue, 27 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=234&view=rev Log Message: ----------- Properties: Told SVN to ignore the new data directories, so that we don't commit them by accident Property Changed: ---------------- trunk/data/ADF/ trunk/data/GAMESS/ trunk/data/Gaussian/ 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...> - 2006-06-27 12:40:54
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Revision: 233 Author: baoilleach Date: 2006-06-27 05:40:46 -0700 (Tue, 27 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=233&view=rev Log Message: ----------- Tests and data files: Removed all 'wild' data files (i.e. those that were not used for initial development of the parsers) as these will instead be in the test file repository, and have been sent to the googlemail account. Edited the paths to the test files in regression.py. Modified Paths: -------------- trunk/test/regression.py Removed Paths: ------------- trunk/data/GAMESS/wildGAMESS-US/ trunk/data/GAMESS/wildPCGAMESS/ trunk/data/Gaussian/wildGaussian98/ 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...> - 2006-06-27 12:00:49
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Revision: 232 Author: baoilleach Date: 2006-06-27 05:00:43 -0700 (Tue, 27 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=232&view=rev Log Message: ----------- Test rename: since testauto is supposed to test guesstype (although it doesn't do a good job at the moment), I renamed it to testguesstype. Added Paths: ----------- trunk/test/testguesstype.py Removed Paths: ------------- trunk/test/testauto.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...> - 2006-06-27 11:57:32
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Revision: 231 Author: baoilleach Date: 2006-06-27 04:57:25 -0700 (Tue, 27 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=231&view=rev Log Message: ----------- Removed unnecessary parse tests as their functionality is replaced, in a more rigorous way, by regression.py. Removed Paths: ------------- trunk/test/parseADF.py trunk/test/parseGAMESS.py trunk/test/parseGaussian.py trunk/test/parseJaguar.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...> - 2006-06-27 11:55:51
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Revision: 230 Author: baoilleach Date: 2006-06-27 04:55:32 -0700 (Tue, 27 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=230&view=rev Log Message: ----------- Test: Added regression test for Mo5Obdt2-opt-c2v.adfout. This broke r227, but was fixed by r228 and r229. Modified Paths: -------------- trunk/test/regression.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <ate...@us...> - 2006-06-26 00:26:01
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Revision: 229 Author: atenderholt Date: 2006-06-25 17:25:58 -0700 (Sun, 25 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=229&view=rev Log Message: ----------- Hopefully fixed the last error in Mo5Obdt2-c2v-opt. Problem was that it was adding line.split()[5:], but sometimes there was more than 3 fields left, so it was changed to [5:8]. Need to check actual parsed values to make sure it is parsed correctly. 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: <ate...@us...> - 2006-06-26 00:22:01
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Revision: 228 Author: atenderholt Date: 2006-06-25 17:21:57 -0700 (Sun, 25 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=228&view=rev Log Message: ----------- Fixed one of the errors with the Mo5Obdt2-c2v-opt.adfout example, which had to do with the SFOs being made of more than two combinations of atoms (4, because of rotation in c2v point group). At least one error is still present with atomcoords. It looks like non-coordinate integers are being parsed as well, which makes some of the atomcoords list have more than the 3 values for x,y,z. 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...> - 2006-06-21 10:04:04
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Revision: 227 Author: baoilleach Date: 2006-06-21 03:03:48 -0700 (Wed, 21 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=227&view=rev Log Message: ----------- Implementing pylint recommendations and setting the Rev keyword Modified Paths: -------------- trunk/src/cclib/method/mbo.py Property Changed: ---------------- trunk/src/cclib/method/__init__.py trunk/src/cclib/method/calculationmethod.py trunk/src/cclib/method/cspa.py trunk/src/cclib/method/density.py trunk/src/cclib/method/mbo.py trunk/src/cclib/method/mpa.py trunk/src/cclib/method/opa.py trunk/src/cclib/method/population.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...> - 2006-06-20 20:58:42
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Revision: 226 Author: baoilleach Date: 2006-06-20 13:58:31 -0700 (Tue, 20 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=226&view=rev Log Message: ----------- Pylint spacing recommendations Modified Paths: -------------- trunk/src/cclib/method/calculationmethod.py trunk/src/cclib/method/cspa.py trunk/src/cclib/method/mpa.py trunk/src/cclib/method/opa.py trunk/src/cclib/method/population.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...> - 2006-06-20 16:09:26
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Revision: 225 Author: baoilleach Date: 2006-06-20 09:09:15 -0700 (Tue, 20 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=225&view=rev Log Message: ----------- Pylint improvements. Modified Paths: -------------- trunk/src/cclib/method/density.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <ate...@us...> - 2006-06-19 23:04:27
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Revision: 224 Author: atenderholt Date: 2006-06-19 16:04:06 -0700 (Mon, 19 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=224&view=rev Log Message: ----------- Check to see if qt is loaded; if so, export QtProgress class Modified Paths: -------------- trunk/src/cclib/progress/__init__.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...> - 2006-06-19 19:30:29
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Revision: 223 Author: baoilleach Date: 2006-06-19 12:30:17 -0700 (Mon, 19 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=223&view=rev Log Message: ----------- Implemented pylint recommendations regarding spacing. Modified Paths: -------------- trunk/src/cclib/progress/__init__.py trunk/src/cclib/progress/qtprogress.py trunk/src/cclib/progress/textprogress.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...> - 2006-06-19 13:23:17
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Revision: 222 Author: baoilleach Date: 2006-06-19 06:22:59 -0700 (Mon, 19 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=222&view=rev Log Message: ----------- Ran reindent.py (part of the standard Python distribution) to remove tabs and standardise indentation to 4 spaces. This should improve the pylint score too. Modified Paths: -------------- trunk/src/cclib/bridge/cclib2biopython.py trunk/src/cclib/bridge/cclib2openbabel.py trunk/src/cclib/bridge/cclib2pyquante.py trunk/src/cclib/parser/adfparser.py trunk/src/cclib/parser/gamessparser.py trunk/src/cclib/progress/qtprogress.py trunk/src/cclib/progress/textprogress.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...> - 2006-06-18 20:36:12
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Revision: 221 Author: baoilleach Date: 2006-06-18 13:36:03 -0700 (Sun, 18 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=221&view=rev Log Message: ----------- Setting the 'Rev' keyword on all Python files Property Changed: ---------------- trunk/src/cclib/bridge/__init__.py trunk/src/cclib/bridge/cclib2biopython.py trunk/src/cclib/bridge/cclib2openbabel.py trunk/src/cclib/bridge/cclib2pyquante.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...> - 2006-06-18 20:34:24
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Revision: 220 Author: baoilleach Date: 2006-06-18 13:34:17 -0700 (Sun, 18 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=220&view=rev Log Message: ----------- Applied pylint recommendations Modified Paths: -------------- trunk/src/cclib/bridge/cclib2biopython.py trunk/src/cclib/bridge/cclib2openbabel.py trunk/src/cclib/bridge/cclib2pyquante.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
