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From: <ate...@us...> - 2013-02-10 01:05:59
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Revision: 1031
http://sourceforge.net/p/cclib/code/1031
Author: atenderholt
Date: 2013-02-10 01:05:56 +0000 (Sun, 10 Feb 2013)
Log Message:
-----------
Add progress info to the GAMESSUK parser
Modified Paths:
--------------
trunk/src/cclib/parser/gamessukparser.py
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From: <ate...@us...> - 2013-02-10 01:05:39
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Revision: 1030
http://sourceforge.net/p/cclib/code/1030
Author: atenderholt
Date: 2013-02-10 01:05:36 +0000 (Sun, 10 Feb 2013)
Log Message:
-----------
Progress update when parsing GAMESS coordinates
* Previously, I was using system cclib instead of dev cclib. Now shows
progress dialogs as expected.
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
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From: <ate...@us...> - 2013-02-10 01:05:16
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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
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From: <ate...@us...> - 2013-02-09 21:24:38
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Revision: 1028
http://sourceforge.net/p/cclib/code/1028
Author: atenderholt
Date: 2013-02-09 21:24:35 +0000 (Sat, 09 Feb 2013)
Log Message:
-----------
Merge remote-tracking branch 'repo2/cbridge-orig' into cbridge
Modified Paths:
--------------
branches/cbridge/src/cclib/parser/logfileparser.py
branches/cbridge/src/cclib/progress/qt4progress.py
branches/cbridge/src/cclib/progress/textprogress.py
Added Paths:
-----------
branches/cbridge/.gitignore
branches/cbridge/src/cbridge/
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...> - 2013-02-09 20:26:27
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Revision: 1027
http://sourceforge.net/p/cclib/code/1027
Author: atenderholt
Date: 2013-02-09 20:26:21 +0000 (Sat, 09 Feb 2013)
Log Message:
-----------
Create a new branch for the C API bridge functions
Added Paths:
-----------
branches/cbridge/
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From: <la...@us...> - 2012-12-03 22:14:43
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Revision: 1021
http://cclib.svn.sourceforge.net/cclib/?rev=1021&view=rev
Author: langner
Date: 2012-12-03 22:14:34 +0000 (Mon, 03 Dec 2012)
Log Message:
-----------
Refactor vib* parser for GAMESS-US (fixes zlom_dft3a regression)
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
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From: <la...@us...> - 2012-12-01 21:12:24
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Revision: 1020
http://cclib.svn.sourceforge.net/cclib/?rev=1020&view=rev
Author: langner
Date: 2012-12-01 21:12:16 +0000 (Sat, 01 Dec 2012)
Log Message:
-----------
Update GAMESS-US SPun unittest (old one moved to regressions)
Modified Paths:
--------------
trunk/data/GAMESS/basicGAMESS-US/dvb_un_sp.inp
trunk/data/GAMESS/basicGAMESS-US/dvb_un_sp.out
trunk/data/regressionfiles.txt
trunk/test/testSPun.py
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From: <la...@us...> - 2012-12-01 20:57:39
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Revision: 1019
http://cclib.svn.sourceforge.net/cclib/?rev=1019&view=rev
Author: langner
Date: 2012-12-01 20:57:31 +0000 (Sat, 01 Dec 2012)
Log Message:
-----------
Make order of parsers used in tests alphabetical
Modified Paths:
--------------
trunk/test/regression.py
trunk/test/testall.py
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From: <la...@us...> - 2012-12-01 20:47:24
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Revision: 1018
http://cclib.svn.sourceforge.net/cclib/?rev=1018&view=rev
Author: langner
Date: 2012-12-01 20:47:16 +0000 (Sat, 01 Dec 2012)
Log Message:
-----------
Sort the order of regression tests
Modified Paths:
--------------
trunk/test/regression.py
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From: <la...@us...> - 2012-12-01 20:29:14
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Revision: 1017
http://cclib.svn.sourceforge.net/cclib/?rev=1017&view=rev
Author: langner
Date: 2012-12-01 20:29:06 +0000 (Sat, 01 Dec 2012)
Log Message:
-----------
Update GAMESS-US MP and CC unittests, move old ones to regressions
Modified Paths:
--------------
trunk/data/GAMESS/basicGAMESS-US/water_ccd.out
trunk/data/GAMESS/basicGAMESS-US/water_ccsd(t).out
trunk/data/GAMESS/basicGAMESS-US/water_ccsd.out
trunk/data/GAMESS/basicGAMESS-US/water_mp2.out
trunk/data/regressionfiles.txt
trunk/test/testCC.py
trunk/test/testMP.py
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From: <la...@us...> - 2012-12-01 16:44:38
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Revision: 1016
http://cclib.svn.sourceforge.net/cclib/?rev=1016&view=rev
Author: langner
Date: 2012-12-01 16:44:31 +0000 (Sat, 01 Dec 2012)
Log Message:
-----------
Allow any combination of test modules and parsers to be passed
Modified Paths:
--------------
trunk/test/regression.py
trunk/test/testall.py
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From: <la...@us...> - 2012-11-30 20:08:34
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Revision: 1015
http://cclib.svn.sourceforge.net/cclib/?rev=1015&view=rev
Author: langner
Date: 2012-11-30 20:08:24 +0000 (Fri, 30 Nov 2012)
Log Message:
-----------
Do not run unit test on old GAMESS-US TD triplet logfile, just do a subset in dedicated regression test
Modified Paths:
--------------
trunk/test/regression.py
trunk/test/testTD.py
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From: <la...@us...> - 2012-11-30 19:48:05
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Revision: 1014
http://cclib.svn.sourceforge.net/cclib/?rev=1014&view=rev
Author: langner
Date: 2012-11-30 19:47:58 +0000 (Fri, 30 Nov 2012)
Log Message:
-----------
Make regression failures for old unit tests more verbose (optionally)
Modified Paths:
--------------
trunk/test/regression.py
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From: <la...@us...> - 2012-11-30 19:20:23
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Revision: 1013
http://cclib.svn.sourceforge.net/cclib/?rev=1013&view=rev
Author: langner
Date: 2012-11-30 19:20:13 +0000 (Fri, 30 Nov 2012)
Log Message:
-----------
Update GAMESS-US output files for TD unit tests (now all pass)
Modified Paths:
--------------
trunk/data/GAMESS/basicGAMESS-US/dvb_td.inp
trunk/data/GAMESS/basicGAMESS-US/dvb_td.out
trunk/data/GAMESS/basicGAMESS-US/dvb_td_trplet.out
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gamessparser.py
trunk/test/testTD.py
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From: <la...@us...> - 2012-11-29 23:00:44
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Revision: 1012
http://cclib.svn.sourceforge.net/cclib/?rev=1012&view=rev
Author: langner
Date: 2012-11-29 23:00:36 +0000 (Thu, 29 Nov 2012)
Log Message:
-----------
Update SP GeoOpt unit tests (GAMESS-US), and move old logfiles to regressions
Modified Paths:
--------------
trunk/data/GAMESS/basicGAMESS-US/dvb_gopt_a.inp
trunk/data/GAMESS/basicGAMESS-US/dvb_gopt_a.out
trunk/data/GAMESS/basicGAMESS-US/dvb_sp.inp
trunk/data/GAMESS/basicGAMESS-US/dvb_sp.out
trunk/data/regressionfiles.txt
trunk/test/testGeoOpt.py
trunk/test/testSP.py
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From: <la...@us...> - 2012-11-29 21:50:03
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Revision: 1011
http://cclib.svn.sourceforge.net/cclib/?rev=1011&view=rev
Author: langner
Date: 2012-11-29 21:49:57 +0000 (Thu, 29 Nov 2012)
Log Message:
-----------
Generalize automatic unit testing of olf unit test logfile as regressions
Modified Paths:
--------------
trunk/test/regression.py
trunk/test/testBasis.py
trunk/test/testCore.py
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From: <la...@us...> - 2012-11-29 20:06:28
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Revision: 1010
http://cclib.svn.sourceforge.net/cclib/?rev=1010&view=rev
Author: langner
Date: 2012-11-29 20:06:21 +0000 (Thu, 29 Nov 2012)
Log Message:
-----------
Update MoOCl4-sp with a 2012 version (old moved to regressions)
Modified Paths:
--------------
trunk/data/GAMESS/basicGAMESS-US/MoOCl4-sp.inp
trunk/data/GAMESS/basicGAMESS-US/MoOCl4-sp.out
trunk/data/regressionfiles.txt
trunk/test/regression.py
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From: <la...@us...> - 2012-11-29 19:01:09
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Revision: 1009
http://cclib.svn.sourceforge.net/cclib/?rev=1009&view=rev
Author: langner
Date: 2012-11-29 19:00:55 +0000 (Thu, 29 Nov 2012)
Log Message:
-----------
Replace C_bigbasis test output with new 2012 version
The old output has been moved to the regression suite,
and the unittest is invoked (silently) from the regression test.
Modified Paths:
--------------
trunk/data/GAMESS/basicGAMESS-US/C_bigbasis.inp
trunk/data/GAMESS/basicGAMESS-US/C_bigbasis.out
trunk/data/regressionfiles.txt
trunk/test/regression.py
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From: <la...@us...> - 2012-11-29 18:53:38
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Revision: 1008
http://cclib.svn.sourceforge.net/cclib/?rev=1008&view=rev
Author: langner
Date: 2012-11-29 18:53:25 +0000 (Thu, 29 Nov 2012)
Log Message:
-----------
Print pass message to stream, not stdout (typically makes no difference)
Modified Paths:
--------------
trunk/test/bettertest.py
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From: <la...@us...> - 2012-11-29 11:30:26
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Revision: 1007
http://cclib.svn.sourceforge.net/cclib/?rev=1007&view=rev
Author: langner
Date: 2012-11-29 11:30:15 +0000 (Thu, 29 Nov 2012)
Log Message:
-----------
Cleanup regression.py a little
Modified Paths:
--------------
trunk/test/regression.py
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From: <la...@us...> - 2012-11-29 10:57:32
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Revision: 1006
http://cclib.svn.sourceforge.net/cclib/?rev=1006&view=rev
Author: langner
Date: 2012-11-29 10:57:26 +0000 (Thu, 29 Nov 2012)
Log Message:
-----------
Pass the logfile (with data as attribute) to all regression tests
Modified Paths:
--------------
trunk/test/regression.py
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From: <la...@us...> - 2012-11-28 00:36:32
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Revision: 1005
http://cclib.svn.sourceforge.net/cclib/?rev=1005&view=rev
Author: langner
Date: 2012-11-28 00:36:26 +0000 (Wed, 28 Nov 2012)
Log Message:
-----------
Add a separate unit test in testvib.py for imaginary frequencies (just for GAMESS-US now)
Modified Paths:
--------------
trunk/test/testdata
trunk/test/testvib.py
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From: <la...@us...> - 2012-11-23 11:39:27
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Revision: 1004
http://cclib.svn.sourceforge.net/cclib/?rev=1004&view=rev
Author: langner
Date: 2012-11-23 11:39:15 +0000 (Fri, 23 Nov 2012)
Log Message:
-----------
Fix some NameErrors from previous commits in GeoOpt tests
Modified Paths:
--------------
trunk/test/testGeoOpt.py
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From: <la...@us...> - 2012-11-18 18:34:36
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Revision: 1003
http://cclib.svn.sourceforge.net/cclib/?rev=1003&view=rev
Author: langner
Date: 2012-11-18 18:34:29 +0000 (Sun, 18 Nov 2012)
Log Message:
-----------
Clean up geoopt tests a little bit
Modified Paths:
--------------
trunk/test/testGeoOpt.py
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From: <la...@us...> - 2012-11-18 18:07:17
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Revision: 1002
http://cclib.svn.sourceforge.net/cclib/?rev=1002&view=rev
Author: langner
Date: 2012-11-18 18:07:09 +0000 (Sun, 18 Nov 2012)
Log Message:
-----------
Use extrascfs and extracoords in testscfenergydims, too (with a Note about multiple output files for Molpro
Modified Paths:
--------------
trunk/test/testGeoOpt.py
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