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From: <la...@us...> - 2012-10-06 04:50:01
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Revision: 976
http://cclib.svn.sourceforge.net/cclib/?rev=976&view=rev
Author: langner
Date: 2012-10-06 04:49:55 +0000 (Sat, 06 Oct 2012)
Log Message:
-----------
Add support for dictionaries of arrays in listify and arrayify
Modified Paths:
--------------
trunk/src/cclib/parser/data.py
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From: <ate...@us...> - 2012-07-14 04:40:57
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Revision: 975
http://cclib.svn.sourceforge.net/cclib/?rev=975&view=rev
Author: atenderholt
Date: 2012-07-14 04:40:50 +0000 (Sat, 14 Jul 2012)
Log Message:
-----------
ORCA: parse file/attributes when called directly from command line
Modified Paths:
--------------
trunk/src/cclib/parser/orcaparser.py
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From: <ate...@us...> - 2012-07-14 04:02:08
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Revision: 974
http://cclib.svn.sourceforge.net/cclib/?rev=974&view=rev
Author: atenderholt
Date: 2012-07-14 04:01:59 +0000 (Sat, 14 Jul 2012)
Log Message:
-----------
ORCA: adding the raman and ir data files
Added Paths:
-----------
trunk/data/ORCA/basicORCA2.9/dvb_ir.inp
trunk/data/ORCA/basicORCA2.9/dvb_ir.out
trunk/data/ORCA/basicORCA2.9/dvb_raman.inp
trunk/data/ORCA/basicORCA2.9/dvb_raman.out
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From: <ate...@us...> - 2012-07-14 01:26:44
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Revision: 973
http://cclib.svn.sourceforge.net/cclib/?rev=973&view=rev
Author: atenderholt
Date: 2012-07-14 01:26:38 +0000 (Sat, 14 Jul 2012)
Log Message:
-----------
ORCA: adding basic files for version 2.9
* Only sp, sp_un, gopt, and td for now. The raman and ir calculations
are still running.
Added Paths:
-----------
trunk/data/ORCA/basicORCA2.9/
trunk/data/ORCA/basicORCA2.9/dvb_gopt.inp
trunk/data/ORCA/basicORCA2.9/dvb_gopt.out
trunk/data/ORCA/basicORCA2.9/dvb_sp.inp
trunk/data/ORCA/basicORCA2.9/dvb_sp.out
trunk/data/ORCA/basicORCA2.9/dvb_sp_un.inp
trunk/data/ORCA/basicORCA2.9/dvb_sp_un.out
trunk/data/ORCA/basicORCA2.9/dvb_td.inp
trunk/data/ORCA/basicORCA2.9/dvb_td.out
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From: <ate...@us...> - 2012-07-03 21:31:26
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Revision: 972
http://cclib.svn.sourceforge.net/cclib/?rev=972&view=rev
Author: atenderholt
Date: 2012-07-03 21:31:20 +0000 (Tue, 03 Jul 2012)
Log Message:
-----------
Gaussian parser: a fix to parsing aooverlaps for mulit-fragment calcs
* Following previous commits, keep overlap matrices from subsequent
fragment output for counterpoise and multi-fragment guess calcs
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
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From: <ate...@us...> - 2012-07-03 00:01:28
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Revision: 971
http://cclib.svn.sourceforge.net/cclib/?rev=971&view=rev
Author: atenderholt
Date: 2012-07-03 00:01:21 +0000 (Tue, 03 Jul 2012)
Log Message:
-----------
Gaussian parser: fix to skip parsing MO coeffs from fragment calculations
* Gaussian 09 supports fragment guess wavefunctions, which gives output
similar to counterpoise calculations. This framework is used to skip
parsing the fragment MO coeffs.
* Add a small check to make sure nmo isn't re-assigned like was done for
nbasis.
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
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From: <ate...@us...> - 2012-07-02 21:56:38
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Revision: 970
http://cclib.svn.sourceforge.net/cclib/?rev=970&view=rev
Author: atenderholt
Date: 2012-07-02 21:56:32 +0000 (Mon, 02 Jul 2012)
Log Message:
-----------
Gaussian parser: minor fix to allow anti-ferromagentic coupling in fragments
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
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From: <ate...@us...> - 2012-07-02 21:30:00
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Revision: 969
http://cclib.svn.sourceforge.net/cclib/?rev=969&view=rev
Author: atenderholt
Date: 2012-07-02 21:29:54 +0000 (Mon, 02 Jul 2012)
Log Message:
-----------
Gaussian parser: modify __main__ to allow additional cmd-line args
* If one argument, assume filename and attempt to parse
* If extra arguments, assume these are cclib data attributes, and
print these if they are in the resulting ccData object
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
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From: <bao...@us...> - 2012-04-24 18:23:22
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Revision: 968
http://cclib.svn.sourceforge.net/cclib/?rev=968&view=rev
Author: baoilleach
Date: 2012-04-24 18:23:13 +0000 (Tue, 24 Apr 2012)
Log Message:
-----------
Removing orca branch after checking that it does not contain anything that's not on the trunk.
Removed Paths:
-------------
branches/orca/
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From: <ate...@us...> - 2012-04-22 18:06:08
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Revision: 967
http://cclib.svn.sourceforge.net/cclib/?rev=967&view=rev
Author: atenderholt
Date: 2012-04-22 18:06:02 +0000 (Sun, 22 Apr 2012)
Log Message:
-----------
Minor change to data.py (temp -> temperature)
Modified Paths:
--------------
trunk/src/cclib/parser/data.py
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From: <ate...@us...> - 2012-04-22 18:02:14
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Revision: 966
http://cclib.svn.sourceforge.net/cclib/?rev=966&view=rev
Author: atenderholt
Date: 2012-04-22 18:02:08 +0000 (Sun, 22 Apr 2012)
Log Message:
-----------
Apply patch supplied by Edward Holland (re: thermochemistry and scans for gaussian) plus minor modifications (temp -> temperature, spacing, and line length issues) and modifcations to ccget
Modified Paths:
--------------
trunk/src/cclib/parser/data.py
trunk/src/cclib/parser/gaussianparser.py
trunk/src/scripts/ccget
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From: <la...@us...> - 2012-04-19 20:46:08
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Revision: 965
http://cclib.svn.sourceforge.net/cclib/?rev=965&view=rev
Author: langner
Date: 2012-04-19 20:46:02 +0000 (Thu, 19 Apr 2012)
Log Message:
-----------
Remove unused imports
Modified Paths:
--------------
trunk/src/cclib/parser/data.py
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From: <la...@us...> - 2012-04-19 20:38:55
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Revision: 964
http://cclib.svn.sourceforge.net/cclib/?rev=964&view=rev
Author: langner
Date: 2012-04-19 20:38:49 +0000 (Thu, 19 Apr 2012)
Log Message:
-----------
Fix typo arrayofy->arrayify
Modified Paths:
--------------
trunk/src/cclib/parser/data.py
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From: <la...@us...> - 2012-04-19 20:24:04
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Revision: 963
http://cclib.svn.sourceforge.net/cclib/?rev=963&view=rev
Author: langner
Date: 2012-04-19 20:23:58 +0000 (Thu, 19 Apr 2012)
Log Message:
-----------
Fix link in downloadwiki
Modified Paths:
--------------
trunk/downloadwiki.py
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From: <la...@us...> - 2012-04-19 20:12:38
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Revision: 962
http://cclib.svn.sourceforge.net/cclib/?rev=962&view=rev
Author: langner
Date: 2012-04-19 20:12:32 +0000 (Thu, 19 Apr 2012)
Log Message:
-----------
Change variable name that shadowed builtin
Modified Paths:
--------------
trunk/manifest.py
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From: <la...@us...> - 2012-04-19 17:03:57
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Revision: 961
http://cclib.svn.sourceforge.net/cclib/?rev=961&view=rev
Author: langner
Date: 2012-04-19 17:03:45 +0000 (Thu, 19 Apr 2012)
Log Message:
-----------
Fix and add automatic revision variable in some Python scripts
Modified Paths:
--------------
trunk/downloadwiki.py
trunk/manifest.py
trunk/setup.py
trunk/src/cclib/method/cda.py
trunk/src/cclib/method/fragments.py
trunk/src/cclib/parser/ccopen.py
trunk/src/cclib/parser/data.py
trunk/src/cclib/parser/molproparser.py
trunk/src/cclib/parser/orcaparser.py
trunk/src/cclib/progress/qt4progress.py
trunk/test/testTDun.py
Property Changed:
----------------
trunk/downloadwiki.py
trunk/manifest.py
trunk/setup.py
trunk/src/cclib/method/cda.py
trunk/src/cclib/method/fragments.py
trunk/src/cclib/parser/ccopen.py
trunk/src/cclib/parser/data.py
trunk/src/cclib/parser/molproparser.py
trunk/src/cclib/parser/orcaparser.py
trunk/src/cclib/progress/qt4progress.py
trunk/test/testTDun.py
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From: <la...@us...> - 2012-04-19 16:32:16
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Revision: 960
http://cclib.svn.sourceforge.net/cclib/?rev=960&view=rev
Author: langner
Date: 2012-04-19 16:32:02 +0000 (Thu, 19 Apr 2012)
Log Message:
-----------
Make blank lines consistent according to PEP 8
Modified Paths:
--------------
trunk/downloadwiki.py
trunk/manifest.py
trunk/setup.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/cda.py
trunk/src/cclib/method/cspa.py
trunk/src/cclib/method/density.py
trunk/src/cclib/method/fragments.py
trunk/src/cclib/method/lpa.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/method/volume.py
trunk/src/cclib/parser/__init__.py
trunk/src/cclib/parser/adfparser.py
trunk/src/cclib/parser/ccopen.py
trunk/src/cclib/parser/data.py
trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/gamessukparser.py
trunk/src/cclib/parser/gaussianparser.py
trunk/src/cclib/parser/jaguarparser.py
trunk/src/cclib/parser/logfileparser.py
trunk/src/cclib/parser/molproparser.py
trunk/src/cclib/parser/orcaparser.py
trunk/src/cclib/parser/utils.py
trunk/src/cclib/progress/__init__.py
trunk/src/cclib/progress/qt4progress.py
trunk/src/cclib/progress/qtprogress.py
trunk/src/cclib/progress/textprogress.py
trunk/src/scripts/ccget
trunk/src/scripts/cda
trunk/test/bettertest.py
trunk/test/methods.py
trunk/test/regression.py
trunk/test/testBasis.py
trunk/test/testCC.py
trunk/test/testCI.py
trunk/test/testCore.py
trunk/test/testGeoOpt.py
trunk/test/testMP.py
trunk/test/testSP.py
trunk/test/testSPun.py
trunk/test/testTD.py
trunk/test/testTDun.py
trunk/test/testall.py
trunk/test/testcda.py
trunk/test/testpopulation.py
trunk/test/testvib.py
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From: <la...@us...> - 2012-04-19 15:17:06
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Revision: 959
http://cclib.svn.sourceforge.net/cclib/?rev=959&view=rev
Author: langner
Date: 2012-04-19 15:16:53 +0000 (Thu, 19 Apr 2012)
Log Message:
-----------
Adjust years in license in source files
Modified Paths:
--------------
trunk/src/cclib/method/cda.py
trunk/src/cclib/method/lpa.py
trunk/src/cclib/parser/ccopen.py
trunk/src/cclib/parser/data.py
trunk/src/cclib/parser/molproparser.py
trunk/src/cclib/parser/orcaparser.py
trunk/src/scripts/cda
trunk/test/__init__.py
trunk/test/methods.py
trunk/test/testCC.py
trunk/test/testCI.py
trunk/test/testCore.py
trunk/test/testMP.py
trunk/test/testTD.py
trunk/test/testTDun.py
trunk/test/testcda.py
trunk/test/testpopulation.py
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From: <la...@us...> - 2012-04-19 14:16:18
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Revision: 958
http://cclib.svn.sourceforge.net/cclib/?rev=958&view=rev
Author: langner
Date: 2012-04-19 14:16:05 +0000 (Thu, 19 Apr 2012)
Log Message:
-----------
Add more explicit license in source files, and allow LGPL version > 2.1
Modified Paths:
--------------
trunk/CHANGELOG
trunk/downloadwiki.py
trunk/manifest.py
trunk/setup.py
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/cda.py
trunk/src/cclib/method/cspa.py
trunk/src/cclib/method/density.py
trunk/src/cclib/method/fragments.py
trunk/src/cclib/method/lpa.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/method/volume.py
trunk/src/cclib/parser/__init__.py
trunk/src/cclib/parser/adfparser.py
trunk/src/cclib/parser/ccopen.py
trunk/src/cclib/parser/data.py
trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/gamessukparser.py
trunk/src/cclib/parser/gaussianparser.py
trunk/src/cclib/parser/jaguarparser.py
trunk/src/cclib/parser/logfileparser.py
trunk/src/cclib/parser/molproparser.py
trunk/src/cclib/parser/orcaparser.py
trunk/src/cclib/parser/utils.py
trunk/src/cclib/progress/__init__.py
trunk/src/cclib/progress/qt4progress.py
trunk/src/cclib/progress/qtprogress.py
trunk/src/cclib/progress/textprogress.py
trunk/src/scripts/ccget
trunk/src/scripts/cda
trunk/test/__init__.py
trunk/test/bettertest.py
trunk/test/methods.py
trunk/test/regression.py
trunk/test/testBasis.py
trunk/test/testCC.py
trunk/test/testCI.py
trunk/test/testCore.py
trunk/test/testGeoOpt.py
trunk/test/testMP.py
trunk/test/testSP.py
trunk/test/testSPun.py
trunk/test/testTD.py
trunk/test/testTDun.py
trunk/test/testall.py
trunk/test/testcda.py
trunk/test/testpopulation.py
trunk/test/testvib.py
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From: <ate...@us...> - 2012-03-25 18:17:57
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Revision: 957
http://cclib.svn.sourceforge.net/cclib/?rev=957&view=rev
Author: atenderholt
Date: 2012-03-25 18:17:51 +0000 (Sun, 25 Mar 2012)
Log Message:
-----------
Adding regression file for Pavel's bug
Modified Paths:
--------------
trunk/data/regressionfiles.txt
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From: <ate...@us...> - 2012-03-25 18:07:24
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Revision: 956
http://cclib.svn.sourceforge.net/cclib/?rev=956&view=rev
Author: atenderholt
Date: 2012-03-25 18:07:18 +0000 (Sun, 25 Mar 2012)
Log Message:
-----------
Fixed bug submitted by Pavel Solntsev; some basis fucntions had been dropped, resulting in nmo < nbasis
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
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From: <ate...@us...> - 2012-02-25 22:53:23
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Revision: 955
http://cclib.svn.sourceforge.net/cclib/?rev=955&view=rev
Author: atenderholt
Date: 2012-02-25 22:53:17 +0000 (Sat, 25 Feb 2012)
Log Message:
-----------
Gamessparser: implement Frank's (Chengju) fix for handling Gamess calculations with more than 99 atoms, with modifications because of the F orbitals
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
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From: <la...@us...> - 2012-01-29 21:04:28
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Revision: 954
http://cclib.svn.sourceforge.net/cclib/?rev=954&view=rev
Author: langner
Date: 2012-01-29 21:04:22 +0000 (Sun, 29 Jan 2012)
Log Message:
-----------
Add warning about missing basis functions in overlap matrix block
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
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From: <la...@us...> - 2012-01-26 11:21:35
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Revision: 953
http://cclib.svn.sourceforge.net/cclib/?rev=953&view=rev
Author: langner
Date: 2012-01-26 11:21:26 +0000 (Thu, 26 Jan 2012)
Log Message:
-----------
Add grads to attribute list
Modified Paths:
--------------
trunk/src/cclib/parser/data.py
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From: <la...@us...> - 2012-01-19 15:14:42
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Revision: 952
http://cclib.svn.sourceforge.net/cclib/?rev=952&view=rev
Author: langner
Date: 2012-01-19 15:14:33 +0000 (Thu, 19 Jan 2012)
Log Message:
-----------
Tidy up normal mode section in GAMESS parser
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
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