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From: <bao...@us...> - 2007-02-19 15:42:20
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Revision: 526
http://svn.sourceforge.net/cclib/?rev=526&view=rev
Author: baoilleach
Date: 2007-02-19 07:42:14 -0800 (Mon, 19 Feb 2007)
Log Message:
-----------
Combination of Karol's original code and some of mine to allow different docstrings for different MP levels in testMP.py
Modified Paths:
--------------
trunk/test/testMP.py
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From: <bao...@us...> - 2007-02-19 13:12:34
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Revision: 525
http://svn.sourceforge.net/cclib/?rev=525&view=rev
Author: baoilleach
Date: 2007-02-19 05:12:32 -0800 (Mon, 19 Feb 2007)
Log Message:
-----------
Changed all float arrays to explicitly use typecode 'd'. Integer arrays should explicitly use typecode 'i'. (Need to add note on devel attribute wiki table). testcda.py now works for me.
Modified Paths:
--------------
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/mbo.py
trunk/src/cclib/method/mpa.py
trunk/src/cclib/method/opa.py
trunk/src/cclib/method/population.py
trunk/src/cclib/parser/adfparser.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/test/testGeoOpt.py
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From: <la...@us...> - 2007-02-18 15:09:19
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Revision: 524
http://svn.sourceforge.net/cclib/?rev=524&view=rev
Author: langner
Date: 2007-02-18 07:09:17 -0800 (Sun, 18 Feb 2007)
Log Message:
-----------
GAMESS-UK parser: code for parsing mpenergies; small hack to scfenergies parsing code also needed.
Modified Paths:
--------------
trunk/src/cclib/parser/gamessukparser.py
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From: <ate...@us...> - 2007-02-17 21:02:54
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Revision: 523
http://svn.sourceforge.net/cclib/?rev=523&view=rev
Author: atenderholt
Date: 2007-02-17 13:02:52 -0800 (Sat, 17 Feb 2007)
Log Message:
-----------
CDA: Moved extra value of 2 into the result matrix, to better agree with Frenking's code.
Modified Paths:
--------------
trunk/src/cclib/method/cda.py
trunk/src/scripts/cda
trunk/test/testcda.py
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From: <bao...@us...> - 2007-02-17 12:22:44
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Revision: 522
http://svn.sourceforge.net/cclib/?rev=522&view=rev
Author: baoilleach
Date: 2007-02-17 04:22:42 -0800 (Sat, 17 Feb 2007)
Log Message:
-----------
Tests: (1) Simplified testMP and added tests for GAMESS-UK. (2) Moved CDA test code from cda.py to testcda.py.
Modified Paths:
--------------
trunk/src/cclib/method/cda.py
trunk/test/testMP.py
Added Paths:
-----------
trunk/test/testcda.py
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From: <bao...@us...> - 2007-02-16 14:16:09
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Revision: 521
http://svn.sourceforge.net/cclib/?rev=521&view=rev
Author: baoilleach
Date: 2007-02-16 06:16:01 -0800 (Fri, 16 Feb 2007)
Log Message:
-----------
GAMESS-UK MPx test files: Uploaded test files for MP2 and MP3, which seems to be all that's available.
Added Paths:
-----------
trunk/data/GAMESS-UK/basicGAMESS-UK/water_mp2.in
trunk/data/GAMESS-UK/basicGAMESS-UK/water_mp2.out
trunk/data/GAMESS-UK/basicGAMESS-UK/water_mp3.in
trunk/data/GAMESS-UK/basicGAMESS-UK/water_mp3.out
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From: <bao...@us...> - 2007-02-14 19:59:50
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Revision: 520
http://svn.sourceforge.net/cclib/?rev=520&view=rev
Author: baoilleach
Date: 2007-02-14 11:59:44 -0800 (Wed, 14 Feb 2007)
Log Message:
-----------
Jaguar parser, atomcoords: Got two more tests to pass by avoiding including the input geometry twice
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
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From: <bao...@us...> - 2007-02-14 09:31:01
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Revision: 519
http://svn.sourceforge.net/cclib/?rev=519&view=rev
Author: baoilleach
Date: 2007-02-14 01:30:58 -0800 (Wed, 14 Feb 2007)
Log Message:
-----------
Removed all reference to gbasis for Jaguar. Be gone!
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
trunk/test/testBasis.py
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From: <bao...@us...> - 2007-02-14 08:09:23
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Revision: 518
http://svn.sourceforge.net/cclib/?rev=518&view=rev
Author: baoilleach
Date: 2007-02-14 00:09:21 -0800 (Wed, 14 Feb 2007)
Log Message:
-----------
GAMESSUK gbasis now works fine for symmetrical molecules. Corrected small error in GAMESS gbasis.
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/gamessukparser.py
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From: <la...@us...> - 2007-02-13 11:40:44
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Revision: 517
http://svn.sourceforge.net/cclib/?rev=517&view=rev
Author: langner
Date: 2007-02-13 03:40:39 -0800 (Tue, 13 Feb 2007)
Log Message:
-----------
Molpro branch: adding SP Hartree-Fock and MP2-4 test files.
Added Paths:
-----------
branches/molpro/data/Molpro/basicMolpro2006/dvb_sphf.com
branches/molpro/data/Molpro/basicMolpro2006/dvb_sphf.out
branches/molpro/data/Molpro/basicMolpro2006/h2o_mp2.com
branches/molpro/data/Molpro/basicMolpro2006/h2o_mp2.out
branches/molpro/data/Molpro/basicMolpro2006/h2o_mp3.com
branches/molpro/data/Molpro/basicMolpro2006/h2o_mp3.out
branches/molpro/data/Molpro/basicMolpro2006/h2o_mp4.com
branches/molpro/data/Molpro/basicMolpro2006/h2o_mp4.out
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From: <la...@us...> - 2007-02-13 10:50:08
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Revision: 516
http://svn.sourceforge.net/cclib/?rev=516&view=rev
Author: langner
Date: 2007-02-13 02:49:25 -0800 (Tue, 13 Feb 2007)
Log Message:
-----------
Fixed names and docstrings of MP tests for messages in testall.py
Modified Paths:
--------------
trunk/test/testMP.py
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From: <bao...@us...> - 2007-02-13 10:17:46
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Revision: 515
http://svn.sourceforge.net/cclib/?rev=515&view=rev
Author: baoilleach
Date: 2007-02-13 02:17:44 -0800 (Tue, 13 Feb 2007)
Log Message:
-----------
GAMESS parser now handles gbasis correctly for symmetrical molecules.
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
trunk/test/testBasis.py
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From: <bao...@us...> - 2007-02-11 21:23:59
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Revision: 514
http://svn.sourceforge.net/cclib/?rev=514&view=rev
Author: baoilleach
Date: 2007-02-11 13:23:57 -0800 (Sun, 11 Feb 2007)
Log Message:
-----------
Corrected a basis fn test. Passes for Gaussian. All of the GAMESS ones have only half the correct number due to symmetry issues. Am unsure about the Jaguar ones, as I thought I had it all figured out.
Modified Paths:
--------------
trunk/test/testBasis.py
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From: <bao...@us...> - 2007-02-09 19:45:15
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Revision: 513
http://svn.sourceforge.net/cclib/?rev=513&view=rev
Author: baoilleach
Date: 2007-02-09 11:45:10 -0800 (Fri, 09 Feb 2007)
Log Message:
-----------
Wrote gbasis for Jaguar. Looks fine, but after adding some more tests, there are several failures for different parsers, so need to look into these.
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
trunk/test/testBasis.py
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From: <bao...@us...> - 2007-02-09 13:48:18
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Revision: 512
http://svn.sourceforge.net/cclib/?rev=512&view=rev
Author: baoilleach
Date: 2007-02-09 05:48:17 -0800 (Fri, 09 Feb 2007)
Log Message:
-----------
Creating a release branch for cclib 0.7 based on trunk r479
Added Paths:
-----------
branches/cclib-0.7/
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From: <la...@us...> - 2007-02-06 19:56:00
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Revision: 511
http://svn.sourceforge.net/cclib/?rev=511&view=rev
Author: langner
Date: 2007-02-06 11:55:53 -0800 (Tue, 06 Feb 2007)
Log Message:
-----------
Added a few 'development' attributes to LogFile._attrlist; also added attributes specific to ADF, in __init__() of ADF parser. Minor typos and paraphrasings of code.
Modified Paths:
--------------
branches/parser-refactoring/src/cclib/parser/adfparser.py
branches/parser-refactoring/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-02-06 14:23:20
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Revision: 510
http://svn.sourceforge.net/cclib/?rev=510&view=rev
Author: langner
Date: 2007-02-06 06:23:05 -0800 (Tue, 06 Feb 2007)
Log Message:
-----------
Fix for nstep in LogFile.parse().
Modified Paths:
--------------
branches/parser-refactoring/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-02-03 22:23:37
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Revision: 509
http://svn.sourceforge.net/cclib/?rev=509&view=rev
Author: langner
Date: 2007-02-03 14:23:35 -0800 (Sat, 03 Feb 2007)
Log Message:
-----------
Minor fixes in parsers (mostly for unregistered attributes until now). All tests finish now as in trunk (some Jaguar tests fail).
Modified Paths:
--------------
branches/parser-refactoring/src/cclib/parser/adfparser.py
branches/parser-refactoring/src/cclib/parser/gamessparser.py
branches/parser-refactoring/src/cclib/parser/gaussianparser.py
branches/parser-refactoring/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-02-03 21:57:40
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Revision: 508
http://svn.sourceforge.net/cclib/?rev=508&view=rev
Author: langner
Date: 2007-02-03 13:57:36 -0800 (Sat, 03 Feb 2007)
Log Message:
-----------
Refactoring GAMMES-UK parser. Minor fix in ADF parser.
Modified Paths:
--------------
branches/parser-refactoring/src/cclib/parser/gamessukparser.py
branches/parser-refactoring/src/cclib/parser/jaguarparser.py
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From: <la...@us...> - 2007-02-03 21:46:41
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Revision: 507
http://svn.sourceforge.net/cclib/?rev=507&view=rev
Author: langner
Date: 2007-02-03 13:46:37 -0800 (Sat, 03 Feb 2007)
Log Message:
-----------
Refactoring Jaguar parser.
Modified Paths:
--------------
branches/parser-refactoring/src/cclib/parser/jaguarparser.py
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From: <la...@us...> - 2007-02-03 21:38:31
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Revision: 506
http://svn.sourceforge.net/cclib/?rev=506&view=rev
Author: langner
Date: 2007-02-03 13:38:28 -0800 (Sat, 03 Feb 2007)
Log Message:
-----------
Refactoring GAMESS parser. Removed extra logger calls from ADF parser.
Modified Paths:
--------------
branches/parser-refactoring/src/cclib/parser/adfparser.py
branches/parser-refactoring/src/cclib/parser/gamessparser.py
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From: <la...@us...> - 2007-02-03 21:24:33
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Revision: 505
http://svn.sourceforge.net/cclib/?rev=505&view=rev
Author: langner
Date: 2007-02-03 13:24:31 -0800 (Sat, 03 Feb 2007)
Log Message:
-----------
Refactoring ADF parser.
Modified Paths:
--------------
branches/parser-refactoring/src/cclib/parser/adfparser.py
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From: <la...@us...> - 2007-02-03 21:08:18
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Revision: 504
http://svn.sourceforge.net/cclib/?rev=504&view=rev
Author: langner
Date: 2007-02-03 13:08:17 -0800 (Sat, 03 Feb 2007)
Log Message:
-----------
Fixed typos.
Modified Paths:
--------------
branches/parser-refactoring/src/cclib/parser/gaussianparser.py
branches/parser-refactoring/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-02-03 19:33:45
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Revision: 503
http://svn.sourceforge.net/cclib/?rev=503&view=rev
Author: langner
Date: 2007-02-03 11:33:40 -0800 (Sat, 03 Feb 2007)
Log Message:
-----------
Added LogFile._nodelete for cleaning of temporary attributes. Gaussian parser: SCFRMS, SCFMAX, SCFENERGY are not used anywhere , so removed.
Modified Paths:
--------------
branches/parser-refactoring/src/cclib/parser/gaussianparser.py
branches/parser-refactoring/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-02-03 18:26:14
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Revision: 502
http://svn.sourceforge.net/cclib/?rev=502&view=rev
Author: langner
Date: 2007-02-03 10:26:11 -0800 (Sat, 03 Feb 2007)
Log Message:
-----------
Minor fixes to make Gaussian tests pass.
Modified Paths:
--------------
branches/parser-refactoring/src/cclib/parser/gaussianparser.py
branches/parser-refactoring/src/cclib/parser/logfileparser.py
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