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From: <ate...@us...> - 2006-10-13 21:13:10
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Revision: 372
http://svn.sourceforge.net/cclib/?rev=372&view=rev
Author: atenderholt
Date: 2006-10-13 14:12:47 -0700 (Fri, 13 Oct 2006)
Log Message:
-----------
Added some Jaguar 6.0 files (gopt) where mocoeffs should be printed.
Added Paths:
-----------
trunk/data/Jaguar/basicJaguar6.0/
trunk/data/Jaguar/basicJaguar6.0/dvb_gopt.in
trunk/data/Jaguar/basicJaguar6.0/dvb_gopt.log
trunk/data/Jaguar/basicJaguar6.0/dvb_gopt.out
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From: <ate...@us...> - 2006-10-13 17:31:11
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Revision: 371
http://svn.sourceforge.net/cclib/?rev=371&view=rev
Author: atenderholt
Date: 2006-10-13 10:31:05 -0700 (Fri, 13 Oct 2006)
Log Message:
-----------
ccget: (Bug fix) aooverlaps was misspelled, so it never showed up with the -l option
Modified Paths:
--------------
trunk/src/scripts/ccget
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From: <ate...@us...> - 2006-10-13 17:29:25
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Revision: 370
http://svn.sourceforge.net/cclib/?rev=370&view=rev
Author: atenderholt
Date: 2006-10-13 10:29:18 -0700 (Fri, 13 Oct 2006)
Log Message:
-----------
Added a Gaussian test file for psuedopotentials.
Added Paths:
-----------
trunk/data/Gaussian/basicGaussian03/Mo4OCl4-sp.com
trunk/data/Gaussian/basicGaussian03/Mo4OCl4-sp.log
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From: <bao...@us...> - 2006-10-13 08:47:35
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Revision: 369
http://svn.sourceforge.net/cclib/?rev=369&view=rev
Author: baoilleach
Date: 2006-10-13 01:43:53 -0700 (Fri, 13 Oct 2006)
Log Message:
-----------
Regression tests: Tidied up the docstrings of some tests. Added a new test for a fixed bug to ensure that Gaussian raman data is extracted correctly. Also, it's now possible to exit using CTRL+C.
Modified Paths:
--------------
trunk/test/regression.py
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From: <ate...@us...> - 2006-10-12 02:58:25
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Revision: 368
http://svn.sourceforge.net/cclib/?rev=368&view=rev
Author: atenderholt
Date: 2006-10-11 19:58:20 -0700 (Wed, 11 Oct 2006)
Log Message:
-----------
Gaussian parser: Added coreelectrons attribute to handle core electrons in a pseudopotential so that atomic charges can be calculated accurlately. Also required an update to ccget. Example files will be added once it's decided where they should go.
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
trunk/src/scripts/ccget
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From: <ate...@us...> - 2006-10-11 05:13:11
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Revision: 367
http://svn.sourceforge.net/cclib/?rev=367&view=rev
Author: atenderholt
Date: 2006-10-10 22:13:08 -0700 (Tue, 10 Oct 2006)
Log Message:
-----------
Gaussian: (Bug fix) Parser input orientation; if standard orientation isn't found, use input orientation for atomnos and atomcoords. Fixes one of the errors for dvb_un_sp.out.
Also updated the regression test for dvb_un_sp.out so that it checks that there are 20 entries in atomnos, and the shape of the atomcoords is (1,20,3) for one structure, twenty atoms, and the x/y/z in points.
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
trunk/test/regression.py
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From: <ate...@us...> - 2006-10-10 01:21:06
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Revision: 366
http://svn.sourceforge.net/cclib/?rev=366&view=rev
Author: atenderholt
Date: 2006-10-09 18:21:01 -0700 (Mon, 09 Oct 2006)
Log Message:
-----------
ADF parser: (Bug fix) Now handles spherical symmetries (ie. single atoms) correctly for P and D orbitals.
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
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From: <bao...@us...> - 2006-10-04 08:44:15
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Revision: 365
http://svn.sourceforge.net/cclib/?rev=365&view=rev
Author: baoilleach
Date: 2006-10-04 01:44:03 -0700 (Wed, 04 Oct 2006)
Log Message:
-----------
Tagged cclib-0.6b (again!)
Added Paths:
-----------
tags/cclib-0.6b/cclib-0.6/
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From: <bao...@us...> - 2006-10-04 08:38:31
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Revision: 364
http://svn.sourceforge.net/cclib/?rev=364&view=rev
Author: baoilleach
Date: 2006-10-04 01:38:21 -0700 (Wed, 04 Oct 2006)
Log Message:
-----------
Applying changes in the trunk from r361:363
Modified Paths:
--------------
branches/cclib-0.6/ANNOUNCE
branches/cclib-0.6/THANKS
branches/cclib-0.6/setup.py
branches/cclib-0.6/src/cclib/__init__.py
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From: <bao...@us...> - 2006-10-04 08:34:45
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Revision: 363
http://svn.sourceforge.net/cclib/?rev=363&view=rev
Author: baoilleach
Date: 2006-10-04 01:34:33 -0700 (Wed, 04 Oct 2006)
Log Message:
-----------
Final updates before cclib-0.6b release. Updated ANNOUNCE, __init__.py and setup.py with version number. Updated THANKS with Adam Swanson, who reported a Gaussian parser bug (which has been fixed).
Modified Paths:
--------------
trunk/ANNOUNCE
trunk/THANKS
trunk/setup.py
trunk/src/cclib/__init__.py
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From: <bao...@us...> - 2006-10-04 08:24:04
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Revision: 362
http://svn.sourceforge.net/cclib/?rev=362&view=rev
Author: baoilleach
Date: 2006-10-04 01:23:50 -0700 (Wed, 04 Oct 2006)
Log Message:
-----------
Tagged cclib-0.6b
Added Paths:
-----------
tags/cclib-0.6b/
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From: <bao...@us...> - 2006-10-04 07:08:49
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Revision: 361
http://svn.sourceforge.net/cclib/?rev=361&view=rev
Author: baoilleach
Date: 2006-10-04 00:08:19 -0700 (Wed, 04 Oct 2006)
Log Message:
-----------
Applying changes in the trunk from r337:360 to the cclib 0.6 release branch.
Modified Paths:
--------------
branches/cclib-0.6/ANNOUNCE
branches/cclib-0.6/CHANGELOG
branches/cclib-0.6/INSTALL
branches/cclib-0.6/README
branches/cclib-0.6/THANKS
branches/cclib-0.6/manifest.py
branches/cclib-0.6/setup.py
branches/cclib-0.6/src/cclib/__init__.py
branches/cclib-0.6/src/cclib/method/opa.py
branches/cclib-0.6/src/cclib/parser/__init__.py
branches/cclib-0.6/src/cclib/parser/adfparser.py
branches/cclib-0.6/src/cclib/parser/gaussianparser.py
branches/cclib-0.6/src/cclib/parser/utils.py
branches/cclib-0.6/src/scripts/ccget
branches/cclib-0.6/test/regression.py
branches/cclib-0.6/test/testGeoOpt.py
branches/cclib-0.6/test/testSPun.py
branches/cclib-0.6/test/testall.py
Added Paths:
-----------
branches/cclib-0.6/data/ADF/basicADF2004.01/NH3.adfin
branches/cclib-0.6/data/ADF/basicADF2004.01/NH3.adfout
Removed Paths:
-------------
branches/cclib-0.6/MANIFEST
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From: <bao...@us...> - 2006-10-04 06:53:49
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Revision: 360
http://svn.sourceforge.net/cclib/?rev=360&view=rev
Author: baoilleach
Date: 2006-10-03 23:53:38 -0700 (Tue, 03 Oct 2006)
Log Message:
-----------
Changelog: Updated the changelog
Modified Paths:
--------------
trunk/CHANGELOG
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From: <ate...@us...> - 2006-10-02 23:20:37
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Revision: 359
http://svn.sourceforge.net/cclib/?rev=359&view=rev
Author: atenderholt
Date: 2006-10-02 16:20:28 -0700 (Mon, 02 Oct 2006)
Log Message:
-----------
ADF parser: fixed the some of the errors found in the regression test, which were due to the symlist needed for handling symmetries > C1 correctly.
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2006-10-02 23:11:21
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Revision: 358
http://svn.sourceforge.net/cclib/?rev=358&view=rev
Author: atenderholt
Date: 2006-10-02 16:11:17 -0700 (Mon, 02 Oct 2006)
Log Message:
-----------
ccopen: Look for Gaussian, Inc. instead of just Gaussian. regression.py now only fails on one file (instead of two), but there is an additional failure in the ADF parser due to the new symmetry code from a few revisions back.
Modified Paths:
--------------
trunk/src/cclib/parser/utils.py
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From: <ate...@us...> - 2006-10-02 18:40:18
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Revision: 357
http://svn.sourceforge.net/cclib/?rev=357&view=rev
Author: atenderholt
Date: 2006-10-02 11:40:15 -0700 (Mon, 02 Oct 2006)
Log Message:
-----------
ADF parser: (Bug fix) homos was incorrect if the lumo is a degenerate set of orbitals. Small example file still needs to be created for regression tests.
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2006-09-30 07:56:47
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Revision: 356
http://svn.sourceforge.net/cclib/?rev=356&view=rev
Author: atenderholt
Date: 2006-09-30 00:56:44 -0700 (Sat, 30 Sep 2006)
Log Message:
-----------
ADF parser: (Bug Fix) Mocoeffs with multiple symmetry groups are now sorted according to MO energy, instead of in symmertry blocks (I hope; as near as I can tell from initial tests, Mulliken calcs now work correctly)
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
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From: <ate...@us...> - 2006-09-29 23:08:30
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Revision: 355
http://svn.sourceforge.net/cclib/?rev=355&view=rev
Author: atenderholt
Date: 2006-09-29 16:08:23 -0700 (Fri, 29 Sep 2006)
Log Message:
-----------
Added a new data file (NH3, with C3v symmetry) for ADF that contains more than C1 symmetry.
Added Paths:
-----------
trunk/data/ADF/basicADF2004.01/NH3.adfin
trunk/data/ADF/basicADF2004.01/NH3.adfout
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From: <ate...@us...> - 2006-09-27 23:36:03
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Revision: 351
http://svn.sourceforge.net/cclib/?rev=351&view=rev
Author: atenderholt
Date: 2006-09-27 16:35:48 -0700 (Wed, 27 Sep 2006)
Log Message:
-----------
ccopen: fixed a bug in Mo5Obdt2-sp.adfout (recently uploaded to gmail) by looking for Gaussian System instead of just Gaussian
Modified Paths:
--------------
trunk/src/cclib/parser/utils.py
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From: <bou...@us...> - 2006-09-27 08:19:41
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Revision: 350
http://svn.sourceforge.net/cclib/?rev=350&view=rev
Author: bounouar
Date: 2006-09-27 01:19:31 -0700 (Wed, 27 Sep 2006)
Log Message:
-----------
Molpro can now parse atomic masses after a freq calculation
Modified Paths:
--------------
trunk/data/Molpro/basicMolpro2006/dvb_ir.out
trunk/src/cclib/parser/molproparser.py
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From: <bao...@us...> - 2006-09-26 14:13:25
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Revision: 349
http://svn.sourceforge.net/cclib/?rev=349&view=rev
Author: baoilleach
Date: 2006-09-26 07:13:16 -0700 (Tue, 26 Sep 2006)
Log Message:
-----------
Automatic download of regression test files from web server: the script wget.sh downloads any new files listed in regressionfiles.txt from the web server. Be careful not to commit any of these files to SVN, as they are quite big!!
Added Paths:
-----------
trunk/data/regressionfiles.txt
trunk/data/wget.sh
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From: <bao...@us...> - 2006-09-26 14:00:52
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Revision: 348
http://svn.sourceforge.net/cclib/?rev=348&view=rev
Author: baoilleach
Date: 2006-09-26 07:00:36 -0700 (Tue, 26 Sep 2006)
Log Message:
-----------
Removed MANIFEST: MANIFEST is required for creating releases, but since it is automatically created by running manifest.py, it is probably better not to include it in SVN.
Removed Paths:
-------------
trunk/MANIFEST
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From: <ate...@us...> - 2006-09-25 22:23:37
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Revision: 347
http://svn.sourceforge.net/cclib/?rev=347&view=rev
Author: atenderholt
Date: 2006-09-25 15:23:32 -0700 (Mon, 25 Sep 2006)
Log Message:
-----------
Overlap population analysis (Improvement): Rewrote OPA code so that molecular orbitals aren't iterated over since Numeric has methods to add whole arrays at once; lead to MAJOR speed improvemnt, possibly on the order of 100 times.
Modified Paths:
--------------
trunk/src/cclib/method/opa.py
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From: <bao...@us...> - 2006-09-25 13:04:34
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Revision: 346
http://svn.sourceforge.net/cclib/?rev=346&view=rev
Author: baoilleach
Date: 2006-09-25 06:04:28 -0700 (Mon, 25 Sep 2006)
Log Message:
-----------
convertor in utils.py: renamed "au_to_cm-1" to "hartree_to_cm-1"
Modified Paths:
--------------
trunk/src/cclib/parser/utils.py
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From: <bao...@us...> - 2006-09-25 12:46:24
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Revision: 345
http://svn.sourceforge.net/cclib/?rev=345&view=rev
Author: baoilleach
Date: 2006-09-25 05:46:18 -0700 (Mon, 25 Sep 2006)
Log Message:
-----------
Tests: Added Molpro to testGeoOpt.py, and to getfile in testall.py.
Modified Paths:
--------------
trunk/test/testGeoOpt.py
trunk/test/testall.py
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