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From: <bao...@us...> - 2013-07-07 20:15:14
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Revision: 1054
http://sourceforge.net/p/cclib/code/1054
Author: baoilleach
Date: 2013-07-07 20:15:07 +0000 (Sun, 07 Jul 2013)
Log Message:
-----------
GAMESS parser: Parser was breaking on vibrational frequencies that didn't have any text following " ANALYZING SYMMETRY OF NORMAL MODES...". Reported by Andrew Warden, and a public domain log file has been added to the regression suite.
Modified Paths:
--------------
branches/python3/data/regressionfiles.txt
branches/python3/src/cclib/parser/gamessparser.py
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From: <bao...@us...> - 2013-06-27 21:13:59
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Revision: 1053
http://sourceforge.net/p/cclib/code/1053
Author: baoilleach
Date: 2013-06-27 21:13:55 +0000 (Thu, 27 Jun 2013)
Log Message:
-----------
Minor update for Py3 compatability.
Modified Paths:
--------------
branches/python3/src/scripts/ccget
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From: <bao...@us...> - 2013-06-27 20:48:42
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Revision: 1052
http://sourceforge.net/p/cclib/code/1052
Author: baoilleach
Date: 2013-06-27 20:48:40 +0000 (Thu, 27 Jun 2013)
Log Message:
-----------
"python setup.py install" was failing due to some non-Py3 compliant test scripts.
Modified Paths:
--------------
branches/python3/test/methods.py
branches/python3/test/testcda.py
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From: <ate...@us...> - 2013-04-28 23:27:52
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Revision: 1051
http://sourceforge.net/p/cclib/code/1051
Author: atenderholt
Date: 2013-04-28 23:27:46 +0000 (Sun, 28 Apr 2013)
Log Message:
-----------
ORCA parser: modification to catch etoscs in ORCA 2.9
Modified Paths:
--------------
branches/python2/src/cclib/parser/orcaparser.py
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From: <ate...@us...> - 2013-04-28 22:09:29
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Revision: 1050
http://sourceforge.net/p/cclib/code/1050
Author: atenderholt
Date: 2013-04-28 22:09:26 +0000 (Sun, 28 Apr 2013)
Log Message:
-----------
ORCA parser: fix if SINGLETS isn't printed in TD-DFT entry line
Modified Paths:
--------------
branches/python2/src/cclib/parser/orcaparser.py
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From: <ate...@us...> - 2013-04-18 21:20:38
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Revision: 1049
http://sourceforge.net/p/cclib/code/1049
Author: atenderholt
Date: 2013-04-18 21:20:32 +0000 (Thu, 18 Apr 2013)
Log Message:
-----------
Adding a regression file provided by Scott McKechnie (IndoGuess)
Modified Paths:
--------------
trunk/data/regressionfiles.txt
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From: <ate...@us...> - 2013-03-08 20:45:31
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Revision: 1048
http://sourceforge.net/p/cclib/code/1048
Author: atenderholt
Date: 2013-03-08 20:45:26 +0000 (Fri, 08 Mar 2013)
Log Message:
-----------
Add some more units to utils.convertor
Modified Paths:
--------------
branches/python2/src/cclib/parser/utils.py
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From: <ate...@us...> - 2013-03-04 01:14:37
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Revision: 1047
http://sourceforge.net/p/cclib/code/1047
Author: atenderholt
Date: 2013-03-04 01:14:33 +0000 (Mon, 04 Mar 2013)
Log Message:
-----------
ORCA: parse the normal modes
Modified Paths:
--------------
branches/python2/src/cclib/parser/orcaparser.py
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From: <bao...@us...> - 2013-03-01 03:23:33
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Revision: 1044
http://sourceforge.net/p/cclib/code/1044
Author: baoilleach
Date: 2013-02-28 21:41:48 +0000 (Thu, 28 Feb 2013)
Log Message:
-----------
Copy the trunk to the python2 branch for posterity
Added Paths:
-----------
branches/python2/
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From: <bao...@us...> - 2013-02-28 21:46:32
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Revision: 1046
http://sourceforge.net/p/cclib/code/1046
Author: baoilleach
Date: 2013-02-28 21:46:27 +0000 (Thu, 28 Feb 2013)
Log Message:
-----------
Copying Python3 branch to trunk
Added Paths:
-----------
trunk/
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From: <bao...@us...> - 2013-02-28 21:45:35
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Revision: 1045
http://sourceforge.net/p/cclib/code/1045
Author: baoilleach
Date: 2013-02-28 21:45:31 +0000 (Thu, 28 Feb 2013)
Log Message:
-----------
Remove the current trunk in preparation for copying in the Python3 branch
Removed Paths:
-------------
trunk/
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From: <bao...@us...> - 2013-02-28 21:39:55
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Revision: 1043
http://sourceforge.net/p/cclib/code/1043
Author: baoilleach
Date: 2013-02-28 21:39:51 +0000 (Thu, 28 Feb 2013)
Log Message:
-----------
Sort out EOLs. This caused me merge problems before.
Property Changed:
----------------
branches/python3/ANNOUNCE
branches/python3/CHANGELOG
branches/python3/INSTALL
branches/python3/LICENSE
branches/python3/README
branches/python3/THANKS
branches/python3/downloadwiki.py
branches/python3/manifest.py
branches/python3/setup.py
branches/python3/src/cclib/__init__.py
branches/python3/src/cclib/bridge/__init__.py
branches/python3/src/cclib/bridge/cclib2biopython.py
branches/python3/src/cclib/bridge/cclib2openbabel.py
branches/python3/src/cclib/bridge/cclib2pyquante.py
branches/python3/src/cclib/method/__init__.py
branches/python3/src/cclib/method/calculationmethod.py
branches/python3/src/cclib/method/cda.py
branches/python3/src/cclib/method/cspa.py
branches/python3/src/cclib/method/density.py
branches/python3/src/cclib/method/fragments.py
branches/python3/src/cclib/method/lpa.py
branches/python3/src/cclib/method/mbo.py
branches/python3/src/cclib/method/mpa.py
branches/python3/src/cclib/method/opa.py
branches/python3/src/cclib/method/population.py
branches/python3/src/cclib/method/volume.py
branches/python3/src/cclib/parser/__init__.py
branches/python3/src/cclib/parser/adfparser.py
branches/python3/src/cclib/parser/ccopen.py
branches/python3/src/cclib/parser/data.py
branches/python3/src/cclib/parser/gamessparser.py
branches/python3/src/cclib/parser/gamessukparser.py
branches/python3/src/cclib/parser/gaussianparser.py
branches/python3/src/cclib/parser/jaguarparser.py
branches/python3/src/cclib/parser/logfileparser.py
branches/python3/src/cclib/parser/molproparser.py
branches/python3/src/cclib/parser/orcaparser.py
branches/python3/src/cclib/parser/utils.py
branches/python3/src/cclib/progress/__init__.py
branches/python3/src/cclib/progress/qt4progress.py
branches/python3/src/cclib/progress/qtprogress.py
branches/python3/src/cclib/progress/textprogress.py
branches/python3/test/__init__.py
branches/python3/test/bettertest.py
branches/python3/test/methods.py
branches/python3/test/regression.py
branches/python3/test/testBasis.py
branches/python3/test/testCC.py
branches/python3/test/testCI.py
branches/python3/test/testCore.py
branches/python3/test/testGeoOpt.py
branches/python3/test/testMP.py
branches/python3/test/testSP.py
branches/python3/test/testSPun.py
branches/python3/test/testTD.py
branches/python3/test/testTDun.py
branches/python3/test/testall.py
branches/python3/test/testcda.py
branches/python3/test/testpopulation.py
branches/python3/test/testvib.py
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From: <bao...@us...> - 2013-02-28 21:32:04
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Revision: 1042
http://sourceforge.net/p/cclib/code/1042
Author: baoilleach
Date: 2013-02-28 21:31:58 +0000 (Thu, 28 Feb 2013)
Log Message:
-----------
Merge of trunk to Python3 branch. Note to self, sort out line-endings in the repo.
Modified Paths:
--------------
branches/python3/ANNOUNCE
branches/python3/CHANGELOG
branches/python3/THANKS
branches/python3/data/GAMESS/basicGAMESS-US/C_bigbasis.inp
branches/python3/data/GAMESS/basicGAMESS-US/C_bigbasis.out
branches/python3/data/GAMESS/basicGAMESS-US/MoOCl4-sp.inp
branches/python3/data/GAMESS/basicGAMESS-US/MoOCl4-sp.out
branches/python3/data/GAMESS/basicGAMESS-US/dvb_gopt_a.inp
branches/python3/data/GAMESS/basicGAMESS-US/dvb_gopt_a.out
branches/python3/data/GAMESS/basicGAMESS-US/dvb_sp.inp
branches/python3/data/GAMESS/basicGAMESS-US/dvb_sp.out
branches/python3/data/GAMESS/basicGAMESS-US/dvb_td.inp
branches/python3/data/GAMESS/basicGAMESS-US/dvb_td.out
branches/python3/data/GAMESS/basicGAMESS-US/dvb_td_trplet.out
branches/python3/data/GAMESS/basicGAMESS-US/dvb_un_sp.inp
branches/python3/data/GAMESS/basicGAMESS-US/dvb_un_sp.out
branches/python3/data/GAMESS/basicGAMESS-US/water_ccd.out
branches/python3/data/GAMESS/basicGAMESS-US/water_ccsd(t).out
branches/python3/data/GAMESS/basicGAMESS-US/water_ccsd.out
branches/python3/data/GAMESS/basicGAMESS-US/water_mp2.out
branches/python3/data/regressionfiles.txt
branches/python3/downloadwiki.py
branches/python3/manifest.py
branches/python3/setup.py
branches/python3/src/cclib/__init__.py
branches/python3/src/cclib/bridge/__init__.py
branches/python3/src/cclib/bridge/cclib2biopython.py
branches/python3/src/cclib/bridge/cclib2openbabel.py
branches/python3/src/cclib/bridge/cclib2pyquante.py
branches/python3/src/cclib/method/__init__.py
branches/python3/src/cclib/method/calculationmethod.py
branches/python3/src/cclib/method/cda.py
branches/python3/src/cclib/method/cspa.py
branches/python3/src/cclib/method/density.py
branches/python3/src/cclib/method/fragments.py
branches/python3/src/cclib/method/lpa.py
branches/python3/src/cclib/method/mbo.py
branches/python3/src/cclib/method/mpa.py
branches/python3/src/cclib/method/opa.py
branches/python3/src/cclib/method/population.py
branches/python3/src/cclib/method/volume.py
branches/python3/src/cclib/parser/__init__.py
branches/python3/src/cclib/parser/adfparser.py
branches/python3/src/cclib/parser/ccopen.py
branches/python3/src/cclib/parser/data.py
branches/python3/src/cclib/parser/gamessparser.py
branches/python3/src/cclib/parser/gamessukparser.py
branches/python3/src/cclib/parser/gaussianparser.py
branches/python3/src/cclib/parser/jaguarparser.py
branches/python3/src/cclib/parser/logfileparser.py
branches/python3/src/cclib/parser/molproparser.py
branches/python3/src/cclib/parser/orcaparser.py
branches/python3/src/cclib/parser/utils.py
branches/python3/src/cclib/progress/__init__.py
branches/python3/src/cclib/progress/qt4progress.py
branches/python3/src/cclib/progress/qtprogress.py
branches/python3/src/cclib/progress/textprogress.py
branches/python3/src/scripts/ccget
branches/python3/src/scripts/cda
branches/python3/test/__init__.py
branches/python3/test/bettertest.py
branches/python3/test/methods.py
branches/python3/test/regression.py
branches/python3/test/testBasis.py
branches/python3/test/testCC.py
branches/python3/test/testCI.py
branches/python3/test/testCore.py
branches/python3/test/testGeoOpt.py
branches/python3/test/testMP.py
branches/python3/test/testSP.py
branches/python3/test/testSPun.py
branches/python3/test/testTD.py
branches/python3/test/testTDun.py
branches/python3/test/testall.py
branches/python3/test/testcda.py
branches/python3/test/testdata
branches/python3/test/testpopulation.py
branches/python3/test/testvib.py
Added Paths:
-----------
branches/python3/data/GAMESS/basicGAMESS2010/
branches/python3/data/ORCA/basicORCA2.8/
branches/python3/data/ORCA/basicORCA2.9/
Property Changed:
----------------
branches/python3/
branches/python3/data/ORCA/
branches/python3/downloadwiki.py
branches/python3/manifest.py
branches/python3/setup.py
branches/python3/src/cclib/method/cda.py
branches/python3/src/cclib/method/fragments.py
branches/python3/src/cclib/parser/ccopen.py
branches/python3/src/cclib/parser/data.py
branches/python3/src/cclib/parser/molproparser.py
branches/python3/src/cclib/parser/orcaparser.py
branches/python3/src/cclib/progress/qt4progress.py
branches/python3/test/testTDun.py
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From: Adam T. <ate...@gm...> - 2013-02-18 18:40:12
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I think a file that's a few MB should suffice. The most time consuming parts of parsing a logfile are usually the Overlap matrix and MO coeffs, so make sure these sections are printed. Maybe a second file containing an optimization with a large number of atoms/steps would be useful. These files don't necessarily need to go in cclib datafiles or be public domain if you have some logfiles from research projects, since I just want to make sure the progress is ok and provides useful info. Adam On Sun, Feb 17, 2013 at 5:44 PM, Karol M. Langner <kar...@gm...>wrote: > I can produce one. How large should it be? > > - Karol > > On Feb 10 2013, ate...@us... wrote: > > Revision: 1029 > > http://sourceforge.net/p/cclib/code/1029 > > Author: atenderholt > > Date: 2013-02-10 01:05:13 +0000 (Sun, 10 Feb 2013) > > Log Message: > > ----------- > > Add progress dialog support to the GAMESS parser > > > > * Unfortunately, there isn't a large enough file to truly test it. > > > > 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. > > > > > > > ------------------------------------------------------------------------------ > > Free Next-Gen Firewall Hardware Offer > > Buy your Sophos next-gen firewall before the end March 2013 > > and get the hardware for free! Learn more. > > http://p.sf.net/sfu/sophos-d2d-feb > > _______________________________________________ > > cclib-svn mailing list > > ccl...@li... > > https://lists.sourceforge.net/lists/listinfo/cclib-svn > > -- > written by Karol M. Langner > Mon Feb 18 02:43:48 CET 2013 > |
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From: Karol M. L. <kar...@gm...> - 2013-02-18 01:44:19
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I can produce one. How large should it be? - Karol On Feb 10 2013, ate...@us... wrote: > Revision: 1029 > http://sourceforge.net/p/cclib/code/1029 > Author: atenderholt > Date: 2013-02-10 01:05:13 +0000 (Sun, 10 Feb 2013) > Log Message: > ----------- > Add progress dialog support to the GAMESS parser > > * Unfortunately, there isn't a large enough file to truly test it. > > 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. > > > ------------------------------------------------------------------------------ > Free Next-Gen Firewall Hardware Offer > Buy your Sophos next-gen firewall before the end March 2013 > and get the hardware for free! Learn more. > http://p.sf.net/sfu/sophos-d2d-feb > _______________________________________________ > cclib-svn mailing list > ccl...@li... > https://lists.sourceforge.net/lists/listinfo/cclib-svn -- written by Karol M. Langner Mon Feb 18 02:43:48 CET 2013 |
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From: <ate...@us...> - 2013-02-12 06:19:00
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Revision: 1041
http://sourceforge.net/p/cclib/code/1041
Author: atenderholt
Date: 2013-02-12 06:18:54 +0000 (Tue, 12 Feb 2013)
Log Message:
-----------
Simplify the cbridge interface and add code for ensuring the GIL
* Realized that there is a Python function for importing module
by string name (instead of Python object) called
PyObject_ImportModule, so previous functions
were redundant.
* ccopen seems to work fine, although unclear how it behaves
if cclib isn't found.
Modified Paths:
--------------
branches/cbridge/src/cbridge/cclib.c
branches/cbridge/src/cbridge/cclib.h
branches/cbridge/src/cbridge/main.c
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From: <ate...@us...> - 2013-02-12 05:20:14
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Revision: 1040
http://sourceforge.net/p/cclib/code/1040
Author: atenderholt
Date: 2013-02-12 05:20:08 +0000 (Tue, 12 Feb 2013)
Log Message:
-----------
Merge changes from trunk into cbridge
Modified Paths:
--------------
branches/cbridge/ANNOUNCE
branches/cbridge/CHANGELOG
branches/cbridge/THANKS
branches/cbridge/manifest.py
branches/cbridge/setup.py
branches/cbridge/src/cclib/__init__.py
branches/cbridge/src/cclib/parser/gamessparser.py
branches/cbridge/src/cclib/parser/gamessukparser.py
branches/cbridge/src/cclib/parser/jaguarparser.py
branches/cbridge/src/cclib/parser/orcaparser.py
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From: <bao...@us...> - 2013-02-10 20:53:08
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Revision: 1039
http://sourceforge.net/p/cclib/code/1039
Author: baoilleach
Date: 2013-02-10 20:53:02 +0000 (Sun, 10 Feb 2013)
Log Message:
-----------
Merging from trunk
Modified Paths:
--------------
branches/cclib-1.1/manifest.py
Property Changed:
----------------
branches/cclib-1.1/
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From: <bao...@us...> - 2013-02-10 20:52:04
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Revision: 1038
http://sourceforge.net/p/cclib/code/1038
Author: baoilleach
Date: 2013-02-10 20:52:00 +0000 (Sun, 10 Feb 2013)
Log Message:
-----------
Add two missing .py files to manifest.
Modified Paths:
--------------
trunk/manifest.py
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From: <bao...@us...> - 2013-02-10 20:40:58
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Revision: 1037
http://sourceforge.net/p/cclib/code/1037
Author: baoilleach
Date: 2013-02-10 20:40:52 +0000 (Sun, 10 Feb 2013)
Log Message:
-----------
Merging from trunk
Modified Paths:
--------------
branches/cclib-1.1/ANNOUNCE
branches/cclib-1.1/CHANGELOG
branches/cclib-1.1/THANKS
branches/cclib-1.1/setup.py
branches/cclib-1.1/src/cclib/__init__.py
Property Changed:
----------------
branches/cclib-1.1/
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From: <bao...@us...> - 2013-02-10 19:41:38
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Revision: 1036
http://sourceforge.net/p/cclib/code/1036
Author: baoilleach
Date: 2013-02-10 19:41:36 +0000 (Sun, 10 Feb 2013)
Log Message:
-----------
Bump version from 1.1a to 1.1.
Modified Paths:
--------------
trunk/setup.py
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From: <bao...@us...> - 2013-02-10 19:24:40
|
Revision: 1035
http://sourceforge.net/p/cclib/code/1035
Author: baoilleach
Date: 2013-02-10 19:24:34 +0000 (Sun, 10 Feb 2013)
Log Message:
-----------
Update for 1.1
Modified Paths:
--------------
trunk/ANNOUNCE
trunk/CHANGELOG
trunk/THANKS
trunk/src/cclib/__init__.py
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From: <bao...@us...> - 2013-02-10 17:23:49
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Revision: 1034
http://sourceforge.net/p/cclib/code/1034
Author: baoilleach
Date: 2013-02-10 17:23:47 +0000 (Sun, 10 Feb 2013)
Log Message:
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Branching for 1.1
Added Paths:
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branches/cclib-1.1/
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From: <ate...@us...> - 2013-02-10 01:06:40
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Revision: 1033
http://sourceforge.net/p/cclib/code/1033
Author: atenderholt
Date: 2013-02-10 01:06:38 +0000 (Sun, 10 Feb 2013)
Log Message:
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Add progress info (Overlap and Coefficients) to the Orca parser
* Tested with a somewhat large file I have, and it shows useful
progress.
Modified Paths:
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trunk/src/cclib/parser/orcaparser.py
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From: <ate...@us...> - 2013-02-10 01:06:22
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Revision: 1032
http://sourceforge.net/p/cclib/code/1032
Author: atenderholt
Date: 2013-02-10 01:06:19 +0000 (Sun, 10 Feb 2013)
Log Message:
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Add progress updates (Overlaps and Coeffs) to the Jaguar parser
* Files are too small to see any progress.
Modified Paths:
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trunk/src/cclib/parser/jaguarparser.py
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