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From: <bao...@us...> - 2007-10-29 09:33:17
|
Revision: 776
http://cclib.svn.sourceforge.net/cclib/?rev=776&view=rev
Author: baoilleach
Date: 2007-10-29 02:33:09 -0700 (Mon, 29 Oct 2007)
Log Message:
-----------
Bumped up version to 0.8
Modified Paths:
--------------
trunk/ANNOUNCE
trunk/setup.py
trunk/src/cclib/__init__.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
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From: <ate...@us...> - 2007-10-28 22:35:40
|
Revision: 775
http://cclib.svn.sourceforge.net/cclib/?rev=775&view=rev
Author: atenderholt
Date: 2007-10-28 15:35:37 -0700 (Sun, 28 Oct 2007)
Log Message:
-----------
Merged revisions 774 via svnmerge from
https://cclib.svn.sf.net/svnroot/cclib/trunk
........
r774 | atenderholt | 2007-10-24 10:16:10 -0700 (Wed, 24 Oct 2007) | 2 lines
CDA method and script: Added residuals term (contribution of lumos from Fragments A and B), as requested by a few users of PyMOlyze
........
Modified Paths:
--------------
branches/cclib-0.8/src/cclib/method/cda.py
branches/cclib-0.8/src/scripts/cda
Property Changed:
----------------
branches/cclib-0.8/
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From: <ate...@us...> - 2007-10-24 17:16:12
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Revision: 774
http://cclib.svn.sourceforge.net/cclib/?rev=774&view=rev
Author: atenderholt
Date: 2007-10-24 10:16:10 -0700 (Wed, 24 Oct 2007)
Log Message:
-----------
CDA method and script: Added residuals term (contribution of lumos from Fragments A and B), as requested by a few users of PyMOlyze
Modified Paths:
--------------
trunk/src/cclib/method/cda.py
trunk/src/scripts/cda
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
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From: <ate...@us...> - 2007-10-23 18:32:34
|
Revision: 773
http://cclib.svn.sourceforge.net/cclib/?rev=773&view=rev
Author: atenderholt
Date: 2007-10-23 11:32:32 -0700 (Tue, 23 Oct 2007)
Log Message:
-----------
Merged revisions 771 via svnmerge from
https://cclib.svn.sourceforge.net/svnroot/cclib/trunk
........
r771 | atenderholt | 2007-10-22 11:29:00 -0700 (Mon, 22 Oct 2007) | 2 lines
Updated CDA script, which is install along with ccget as part of cclib, to handle new ccData objects.
........
Modified Paths:
--------------
branches/cclib-0.8/src/scripts/cda
Property Changed:
----------------
branches/cclib-0.8/
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
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From: <bao...@us...> - 2007-10-23 06:59:23
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Revision: 772
http://cclib.svn.sourceforge.net/cclib/?rev=772&view=rev
Author: baoilleach
Date: 2007-10-22 23:59:17 -0700 (Mon, 22 Oct 2007)
Log Message:
-----------
Merged revisions 671-727,730-768,770-771 via svnmerge from
https://cclib.svn.sourceforge.net/svnroot/cclib/branches/orca
........
r671 | atenderholt | 2007-07-09 23:24:16 +0100 (Mon, 09 Jul 2007) | 2 lines
Begin work on a new parser/branch for ORCA by adding single point and optimization files
........
r672 | atenderholt | 2007-07-10 00:33:36 +0100 (Tue, 10 Jul 2007) | 2 lines
LogfileParser sets some attributes (nmos and coreelectrons) without first checking if other attributes (nbasis and natom) exist first
........
r673 | atenderholt | 2007-07-10 01:40:33 +0100 (Tue, 10 Jul 2007) | 2 lines
Orca parser: Parse geometry information; also update ccopen and __init__.py
........
r674 | atenderholt | 2007-07-10 04:01:44 +0100 (Tue, 10 Jul 2007) | 2 lines
ORCA parser: handle orbital energies, and coords if not an optimization
........
r676 | atenderholt | 2007-07-10 20:24:27 +0100 (Tue, 10 Jul 2007) | 9 lines
Orca parser: support the overlap matrix, which is only printed if the following is included:
%output
Print[ P_Overlap ] 1
end
unsure of what the differences between the overlap and the one-electron integral matrices are
........
r677 | atenderholt | 2007-07-10 22:30:27 +0100 (Tue, 10 Jul 2007) | 2 lines
ORCA Parser: minor bug fix when handling orbital energies of restricted calcs
........
r678 | atenderholt | 2007-07-10 22:59:21 +0100 (Tue, 10 Jul 2007) | 2 lines
ORCA parser: Added support for parsing mocoeffs of restricted calcs, provided Print[ P_MOs ] 1 is added to the output section of an input file.
........
r679 | atenderholt | 2007-07-10 23:07:32 +0100 (Tue, 10 Jul 2007) | 2 lines
Orca test files: Realized the restricted single point calc was actually unrestricted without mocoeffs/overlaps, so it was redone. Also adding unrestricted single point.
........
r680 | atenderholt | 2007-07-11 00:25:25 +0100 (Wed, 11 Jul 2007) | 2 lines
Orca parser: minor code change to work with beta spins of mocoeffs
........
r681 | atenderholt | 2007-07-11 01:35:08 +0100 (Wed, 11 Jul 2007) | 2 lines
ORCA parser: Added charge and multiplicity attributes; also parser geotargets and geovalues
........
r688 | atenderholt | 2007-07-11 19:53:45 +0100 (Wed, 11 Jul 2007) | 2 lines
ORCA test files: added files for ir frequency calcs
........
r689 | atenderholt | 2007-07-11 19:54:11 +0100 (Wed, 11 Jul 2007) | 2 lines
ORCA parser: Added code for handling ir frequencies and intensities; units of intensities might be incorrect for the cclib standard
........
r693 | atenderholt | 2007-07-12 19:51:42 +0100 (Thu, 12 Jul 2007) | 2 lines
Orca parser: two bug fixes related to duplicated aonames and mocoeffs > 9.99999
........
r694 | atenderholt | 2007-07-13 05:33:09 +0100 (Fri, 13 Jul 2007) | 2 lines
ORCA data files: added raman calculations
........
r695 | atenderholt | 2007-07-13 05:33:33 +0100 (Fri, 13 Jul 2007) | 2 lines
ORCA parser: added support for raman calculations
........
r707 | atenderholt | 2007-08-03 22:09:47 +0100 (Fri, 03 Aug 2007) | 2 lines
ORCA data files: added MP2 calc for water and a TDDFT calc for dvb
........
r723 | baoilleach | 2007-08-13 08:00:07 +0100 (Mon, 13 Aug 2007) | 1 line
Fixed small typo bug in testall.py.
........
r724 | baoilleach | 2007-08-13 08:00:34 +0100 (Mon, 13 Aug 2007) | 1 line
Enabling main ORCA tests.
........
Modified Paths:
--------------
trunk/src/cclib/parser/__init__.py
trunk/src/cclib/parser/logfileparser.py
trunk/src/cclib/parser/utils.py
trunk/test/testGeoOpt.py
trunk/test/testSP.py
trunk/test/testSPun.py
trunk/test/testTD.py
trunk/test/testall.py
trunk/test/testdata
trunk/test/testvib.py
Added Paths:
-----------
trunk/data/ORCA/
trunk/data/ORCA/basicORCA2.6/
trunk/data/ORCA/basicORCA2.6/dvb_gopt.inp
trunk/data/ORCA/basicORCA2.6/dvb_gopt.out
trunk/data/ORCA/basicORCA2.6/dvb_ir.inp
trunk/data/ORCA/basicORCA2.6/dvb_ir.out
trunk/data/ORCA/basicORCA2.6/dvb_raman.inp
trunk/data/ORCA/basicORCA2.6/dvb_raman.out
trunk/data/ORCA/basicORCA2.6/dvb_sp.inp
trunk/data/ORCA/basicORCA2.6/dvb_sp.out
trunk/data/ORCA/basicORCA2.6/dvb_td.inp
trunk/data/ORCA/basicORCA2.6/dvb_td.out
trunk/data/ORCA/basicORCA2.6/dvb_un_sp.inp
trunk/data/ORCA/basicORCA2.6/dvb_un_sp.out
trunk/data/ORCA/basicORCA2.6/water_mp2.inp
trunk/data/ORCA/basicORCA2.6/water_mp2.out
trunk/src/cclib/parser/orcaparser.py
Removed Paths:
-------------
trunk/data/ORCA/basicORCA2.6/
trunk/data/ORCA/basicORCA2.6/dvb_gopt.inp
trunk/data/ORCA/basicORCA2.6/dvb_gopt.out
trunk/data/ORCA/basicORCA2.6/dvb_ir.inp
trunk/data/ORCA/basicORCA2.6/dvb_ir.out
trunk/data/ORCA/basicORCA2.6/dvb_raman.inp
trunk/data/ORCA/basicORCA2.6/dvb_raman.out
trunk/data/ORCA/basicORCA2.6/dvb_sp.inp
trunk/data/ORCA/basicORCA2.6/dvb_sp.out
trunk/data/ORCA/basicORCA2.6/dvb_td.inp
trunk/data/ORCA/basicORCA2.6/dvb_td.out
trunk/data/ORCA/basicORCA2.6/dvb_un_sp.inp
trunk/data/ORCA/basicORCA2.6/dvb_un_sp.out
trunk/data/ORCA/basicORCA2.6/water_mp2.inp
trunk/data/ORCA/basicORCA2.6/water_mp2.out
Property Changed:
----------------
trunk/
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
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From: <ate...@us...> - 2007-10-22 18:29:01
|
Revision: 771
http://cclib.svn.sourceforge.net/cclib/?rev=771&view=rev
Author: atenderholt
Date: 2007-10-22 11:29:00 -0700 (Mon, 22 Oct 2007)
Log Message:
-----------
Updated CDA script, which is install along with ccget as part of cclib, to handle new ccData objects.
Modified Paths:
--------------
trunk/src/scripts/cda
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
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From: <bao...@us...> - 2007-10-22 08:25:44
|
Revision: 770
http://cclib.svn.sourceforge.net/cclib/?rev=770&view=rev
Author: baoilleach
Date: 2007-10-22 01:25:41 -0700 (Mon, 22 Oct 2007)
Log Message:
-----------
Initialized merge tracking via "svnmerge" with revisions "1-670" from
https://cclib.svn.sourceforge.net/svnroot/cclib/branches/orca
Property Changed:
----------------
trunk/
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
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From: <ate...@us...> - 2007-10-22 04:38:25
|
Revision: 769
http://cclib.svn.sourceforge.net/cclib/?rev=769&view=rev
Author: atenderholt
Date: 2007-10-21 21:38:19 -0700 (Sun, 21 Oct 2007)
Log Message:
-----------
Merged revisions 729-768 via svnmerge from
https://cclib.svn.sourceforge.net/svnroot/cclib/trunk
................
r732 | langner | 2007-08-17 09:36:40 -0700 (Fri, 17 Aug 2007) | 1 line
Added extracoods and extrascfs to GeoOpt unittest for comparing coords with geovalues and scfvalues with geovalues, respectively. Used for ADF and Molpro tests (fixed some more with this).
................
r733 | langner | 2007-08-24 01:31:08 -0700 (Fri, 24 Aug 2007) | 1 line
Fixed methods for recent separation of ccData from LogFile (at least within those methods being tested).
................
r734 | langner | 2007-08-24 06:02:22 -0700 (Fri, 24 Aug 2007) | 1 line
Added fix regression file for Molpro that broke parsing of mocoeffs.
................
r735 | langner | 2007-08-27 10:26:41 -0700 (Mon, 27 Aug 2007) | 1 line
Updated attribute list for ccget with ccenergies, fragnames and frags.
................
r736 | langner | 2007-08-27 11:03:35 -0700 (Mon, 27 Aug 2007) | 1 line
Fixed condition in parsing mocoeffs from Molpro that broke sp_un unittest.
................
r737 | baoilleach | 2007-08-30 00:08:53 -0700 (Thu, 30 Aug 2007) | 1 line
Updated the openbabel and pyquante bridges to handle the new charge and multiplicity attributes.
................
r738 | langner | 2007-09-01 08:50:50 -0700 (Sat, 01 Sep 2007) | 1 line
Print error warnings when failing to load bz2 module (can still be usefull in newer pythons).
................
r739 | atenderholt | 2007-09-01 17:44:10 -0700 (Sat, 01 Sep 2007) | 2 lines
Removed checked to see if ccData has been parsed as this is a leftover from when parsers kept attributes
................
r740 | baoilleach | 2007-09-02 03:46:32 -0700 (Sun, 02 Sep 2007) | 1 line
Molpro tests: Enabled regression.py for Molpro. One failure on C_bigbasis_cart.out.
................
r741 | langner | 2007-09-02 07:36:20 -0700 (Sun, 02 Sep 2007) | 1 line
Fix for calling cclib.parser.ccopen(..., loglevel=0), which set fupdate instead of loglevel. Also, ccopen does not use logname presently.
................
r742 | baoilleach | 2007-09-02 11:08:19 -0700 (Sun, 02 Sep 2007) | 1 line
volume.py: Updated for recent changes in the parser, and the numeric-->numpy transition. Needed to replace a.flat with a.ravel() as they are no longer equivalent.
................
r743 | baoilleach | 2007-09-02 13:26:25 -0700 (Sun, 02 Sep 2007) | 1 line
testall: Now can take the name of a parser, so it's possible to just run the tests for a particular parser. Note to self: need to combine testmodule() and testall() as there is duplication.
................
r744 | langner | 2007-09-02 15:23:33 -0700 (Sun, 02 Sep 2007) | 1 line
Moved C_bigbasis_cart Molpro test to regressions (as a duplicate of C_bigbasis with bogus output); issue an error to the logger upon reading stars ('***') when parsing mocoeffs, so that it doesn't break the parser.
................
r745 | langner | 2007-09-03 05:24:01 -0700 (Mon, 03 Sep 2007) | 1 line
Minor: changed error message in Molpro parser upon reading bad mocoeffs to a warning.
................
r746 | atenderholt | 2007-09-03 12:12:56 -0700 (Mon, 03 Sep 2007) | 2 lines
ADF parser: fixed Frags_NiCO4 parse error; now it correctly detects different create run format and skips mutiple calculations in the same log file
................
r747 | langner | 2007-09-03 16:09:21 -0700 (Mon, 03 Sep 2007) | 1 line
The number of tests skipped (when PASS is in the docstring) is now monitored by setting a 'skipped' attribute in bettertest.TestCase.run() and using it in the summary of testall(). Also, merged testmodule() and testall() in testall.py (as suggested by Noel).
................
r748 | atenderholt | 2007-09-04 17:37:37 -0700 (Tue, 04 Sep 2007) | 2 lines
ADF parser: check to see if CFs are printed in mocoeffs; if so, skip them
................
r749 | langner | 2007-09-05 14:11:59 -0700 (Wed, 05 Sep 2007) | 1 line
Moved some common tests from GeoOpt to SP, and vice versa. Added PASS or modified relevant failing test methods - a few for ADF remain. Added Jaguar6.0 to GeoOpt test.
................
r750 | atenderholt | 2007-09-05 17:40:43 -0700 (Wed, 05 Sep 2007) | 2 lines
Gaussian parser: fixed bug (#1775665) with empty mosyms when using SCF=QC; still need to add test file
................
r751 | langner | 2007-09-06 07:17:15 -0700 (Thu, 06 Sep 2007) | 1 line
Added C_bigbasis test to testdata and created BigBasisTest unittests where the files exist. Created expanded such Gaussian test file with gbasis output. Small fix in Molpro parser for basis function indices larger than 99.
................
r752 | baoilleach | 2007-09-21 03:43:10 -0700 (Fri, 21 Sep 2007) | 1 line
Fixed bug and simplified code for when running tests with Python 2.4.
................
r753 | baoilleach | 2007-09-21 03:44:05 -0700 (Fri, 21 Sep 2007) | 1 line
GAMESS-UK tests: Tidying up GAMESS-UK failures due to recent addition of tests.
................
r754 | baoilleach | 2007-09-21 08:49:30 -0700 (Fri, 21 Sep 2007) | 1 line
Bumping up version to 0.8b and updating manifest.py...going to copy to release branch now...
................
r759 | baoilleach | 2007-09-21 09:46:56 -0700 (Fri, 21 Sep 2007) | 3 lines
Initialized merge tracking via "svnmerge" with revisions "1-754" from
https://cclib.svn.sourceforge.net/svnroot/cclib/branches/cclib-0.8
................
r760 | baoilleach | 2007-09-21 09:50:44 -0700 (Fri, 21 Sep 2007) | 9 lines
Merged revisions 758 via svnmerge from
https://cclib.svn.sourceforge.net/svnroot/cclib/branches/cclib-0.8
........
r758 | baoilleach | 2007-09-21 17:39:55 +0100 (Fri, 21 Sep 2007) | 1 line
Updates for release.
........
................
r761 | langner | 2007-09-27 09:23:50 -0700 (Thu, 27 Sep 2007) | 1 line
Added conditioned returns and other things in a few places in order to stop crashing Gaussian log files for counterpoise calcualtions. Uploaded and added an appropriate regression file.
................
r762 | langner | 2007-09-27 11:08:09 -0700 (Thu, 27 Sep 2007) | 1 line
One more conditioned return to cope with counterpoise calcualtions and parse only the entire basis set (the logical choice). Parsing output from such jobs still gives non-standard results for other attributes (scfenergies, etc.), since they are parsed for both the supermolecule and all fragments.
................
r763 | langner | 2007-10-11 15:06:40 -0700 (Thu, 11 Oct 2007) | 1 line
Update ANNOUNCE and CHANGELOG with information from the new release (0.8b).
................
r764 | langner | 2007-10-11 15:21:13 -0700 (Thu, 11 Oct 2007) | 1 line
Prettier printing of page names when downloading the wiki.
................
r765 | baoilleach | 2007-10-13 03:34:42 -0700 (Sat, 13 Oct 2007) | 1 line
Edited changelog: Removed reference to setuptools, which unfortunately hasn't had it to release. Removed reference to parser refactoring, which although an important change, isn't a feature that affects the users.
................
Modified Paths:
--------------
branches/orca/ANNOUNCE
branches/orca/CHANGELOG
branches/orca/INSTALL
branches/orca/THANKS
branches/orca/data/Gaussian/basicGaussian03/C_bigbasis.gjf
branches/orca/data/Gaussian/basicGaussian03/C_bigbasis.out
branches/orca/data/regressionfiles.txt
branches/orca/downloadwiki.py
branches/orca/manifest.py
branches/orca/setup.py
branches/orca/src/cclib/__init__.py
branches/orca/src/cclib/bridge/cclib2openbabel.py
branches/orca/src/cclib/bridge/cclib2pyquante.py
branches/orca/src/cclib/method/calculationmethod.py
branches/orca/src/cclib/method/cda.py
branches/orca/src/cclib/method/cspa.py
branches/orca/src/cclib/method/density.py
branches/orca/src/cclib/method/fragments.py
branches/orca/src/cclib/method/lpa.py
branches/orca/src/cclib/method/mbo.py
branches/orca/src/cclib/method/mpa.py
branches/orca/src/cclib/method/opa.py
branches/orca/src/cclib/method/population.py
branches/orca/src/cclib/method/volume.py
branches/orca/src/cclib/parser/adfparser.py
branches/orca/src/cclib/parser/gaussianparser.py
branches/orca/src/cclib/parser/logfileparser.py
branches/orca/src/cclib/parser/molproparser.py
branches/orca/src/cclib/parser/utils.py
branches/orca/src/scripts/ccget
branches/orca/test/bettertest.py
branches/orca/test/regression.py
branches/orca/test/testBasis.py
branches/orca/test/testCC.py
branches/orca/test/testCI.py
branches/orca/test/testCore.py
branches/orca/test/testGeoOpt.py
branches/orca/test/testMP.py
branches/orca/test/testSP.py
branches/orca/test/testSPun.py
branches/orca/test/testTD.py
branches/orca/test/testall.py
branches/orca/test/testcda.py
branches/orca/test/testdata
branches/orca/test/testpopulation.py
branches/orca/test/testvib.py
Removed Paths:
-------------
branches/orca/data/Molpro/basicMolpro2006/C_bigbasis_cart.com
branches/orca/data/Molpro/basicMolpro2006/C_bigbasis_cart.out
Property Changed:
----------------
branches/orca/
branches/orca/data/Molpro/
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From: <bao...@us...> - 2007-10-13 11:04:58
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Revision: 768
http://cclib.svn.sourceforge.net/cclib/?rev=768&view=rev
Author: baoilleach
Date: 2007-10-13 04:04:55 -0700 (Sat, 13 Oct 2007)
Log Message:
-----------
Tagging the cclib 0.8 beta release.
Added Paths:
-----------
tags/cclib-0.8b/
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
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From: <bao...@us...> - 2007-10-13 10:41:47
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Revision: 767
http://cclib.svn.sourceforge.net/cclib/?rev=767&view=rev
Author: baoilleach
Date: 2007-10-13 03:41:38 -0700 (Sat, 13 Oct 2007)
Log Message:
-----------
Merged revisions 755-758,763,765-766 via svnmerge from
https://cclib.svn.sourceforge.net/svnroot/cclib/trunk
........
r763 | langner | 2007-10-11 23:06:40 +0100 (Thu, 11 Oct 2007) | 1 line
Update ANNOUNCE and CHANGELOG with information from the new release (0.8b).
........
r765 | baoilleach | 2007-10-13 11:34:42 +0100 (Sat, 13 Oct 2007) | 1 line
Edited changelog: Removed reference to setuptools, which unfortunately hasn't had it to release. Removed reference to parser refactoring, which although an important change, isn't a feature that affects the users.
........
Modified Paths:
--------------
branches/cclib-0.8/ANNOUNCE
branches/cclib-0.8/CHANGELOG
Property Changed:
----------------
branches/cclib-0.8/
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From: <bao...@us...> - 2007-10-13 10:40:18
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Revision: 766
http://cclib.svn.sourceforge.net/cclib/?rev=766&view=rev
Author: baoilleach
Date: 2007-10-13 03:40:16 -0700 (Sat, 13 Oct 2007)
Log Message:
-----------
Blocked revisions 759-762,764 via svnmerge
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r759 | baoilleach | 2007-09-21 17:46:56 +0100 (Fri, 21 Sep 2007) | 3 lines
Initialized merge tracking via "svnmerge" with revisions "1-754" from
https://cclib.svn.sourceforge.net/svnroot/cclib/branches/cclib-0.8
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r760 | baoilleach | 2007-09-21 17:50:44 +0100 (Fri, 21 Sep 2007) | 9 lines
Merged revisions 758 via svnmerge from
https://cclib.svn.sourceforge.net/svnroot/cclib/branches/cclib-0.8
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r758 | baoilleach | 2007-09-21 17:39:55 +0100 (Fri, 21 Sep 2007) | 1 line
Updates for release.
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r761 | langner | 2007-09-27 17:23:50 +0100 (Thu, 27 Sep 2007) | 1 line
Added conditioned returns and other things in a few places in order to stop crashing Gaussian log files for counterpoise calcualtions. Uploaded and added an appropriate regression file.
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r762 | langner | 2007-09-27 19:08:09 +0100 (Thu, 27 Sep 2007) | 1 line
One more conditioned return to cope with counterpoise calcualtions and parse only the entire basis set (the logical choice). Parsing output from such jobs still gives non-standard results for other attributes (scfenergies, etc.), since they are parsed for both the supermolecule and all fragments.
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r764 | langner | 2007-10-11 23:21:13 +0100 (Thu, 11 Oct 2007) | 1 line
Prettier printing of page names when downloading the wiki.
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Property Changed:
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branches/cclib-0.8/
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From: <bao...@us...> - 2007-10-13 10:34:49
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Revision: 765
http://cclib.svn.sourceforge.net/cclib/?rev=765&view=rev
Author: baoilleach
Date: 2007-10-13 03:34:42 -0700 (Sat, 13 Oct 2007)
Log Message:
-----------
Edited changelog: Removed reference to setuptools, which unfortunately hasn't had it to release. Removed reference to parser refactoring, which although an important change, isn't a feature that affects the users.
Modified Paths:
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trunk/CHANGELOG
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From: <la...@us...> - 2007-10-11 22:21:15
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Revision: 764
http://cclib.svn.sourceforge.net/cclib/?rev=764&view=rev
Author: langner
Date: 2007-10-11 15:21:13 -0700 (Thu, 11 Oct 2007)
Log Message:
-----------
Prettier printing of page names when downloading the wiki.
Modified Paths:
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trunk/downloadwiki.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
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From: <la...@us...> - 2007-10-11 22:07:06
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Revision: 763
http://cclib.svn.sourceforge.net/cclib/?rev=763&view=rev
Author: langner
Date: 2007-10-11 15:06:40 -0700 (Thu, 11 Oct 2007)
Log Message:
-----------
Update ANNOUNCE and CHANGELOG with information from the new release (0.8b).
Modified Paths:
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trunk/ANNOUNCE
trunk/CHANGELOG
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From: <la...@us...> - 2007-09-27 18:08:14
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Revision: 762
http://cclib.svn.sourceforge.net/cclib/?rev=762&view=rev
Author: langner
Date: 2007-09-27 11:08:09 -0700 (Thu, 27 Sep 2007)
Log Message:
-----------
One more conditioned return to cope with counterpoise calcualtions and parse only the entire basis set (the logical choice). Parsing output from such jobs still gives non-standard results for other attributes (scfenergies, etc.), since they are parsed for both the supermolecule and all fragments.
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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From: <la...@us...> - 2007-09-27 16:23:56
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Revision: 761
http://cclib.svn.sourceforge.net/cclib/?rev=761&view=rev
Author: langner
Date: 2007-09-27 09:23:50 -0700 (Thu, 27 Sep 2007)
Log Message:
-----------
Added conditioned returns and other things in a few places in order to stop crashing Gaussian log files for counterpoise calcualtions. Uploaded and added an appropriate regression file.
Modified Paths:
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trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gaussianparser.py
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From: <bao...@us...> - 2007-09-21 16:50:46
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Revision: 760
http://cclib.svn.sourceforge.net/cclib/?rev=760&view=rev
Author: baoilleach
Date: 2007-09-21 09:50:44 -0700 (Fri, 21 Sep 2007)
Log Message:
-----------
Merged revisions 758 via svnmerge from
https://cclib.svn.sourceforge.net/svnroot/cclib/branches/cclib-0.8
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r758 | baoilleach | 2007-09-21 17:39:55 +0100 (Fri, 21 Sep 2007) | 1 line
Updates for release.
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Modified Paths:
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trunk/CHANGELOG
trunk/THANKS
Property Changed:
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trunk/
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From: <bao...@us...> - 2007-09-21 16:47:00
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Revision: 759
http://cclib.svn.sourceforge.net/cclib/?rev=759&view=rev
Author: baoilleach
Date: 2007-09-21 09:46:56 -0700 (Fri, 21 Sep 2007)
Log Message:
-----------
Initialized merge tracking via "svnmerge" with revisions "1-754" from
https://cclib.svn.sourceforge.net/svnroot/cclib/branches/cclib-0.8
Property Changed:
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trunk/
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
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From: <bao...@us...> - 2007-09-21 16:40:00
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Revision: 758
http://cclib.svn.sourceforge.net/cclib/?rev=758&view=rev
Author: baoilleach
Date: 2007-09-21 09:39:55 -0700 (Fri, 21 Sep 2007)
Log Message:
-----------
Updates for release.
Modified Paths:
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branches/cclib-0.8/CHANGELOG
branches/cclib-0.8/THANKS
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
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From: <bao...@us...> - 2007-09-21 16:18:45
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Revision: 757
http://cclib.svn.sourceforge.net/cclib/?rev=757&view=rev
Author: baoilleach
Date: 2007-09-21 09:18:43 -0700 (Fri, 21 Sep 2007)
Log Message:
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Sorry Karol, I've gone back to using regular disutils as it works for me, and I can't figure out how to make setuptools select the correct files.
Modified Paths:
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branches/cclib-0.8/setup.py
Removed Paths:
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branches/cclib-0.8/MANIFEST.in
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From: <bao...@us...> - 2007-09-21 15:56:21
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Revision: 756
http://cclib.svn.sourceforge.net/cclib/?rev=756&view=rev
Author: baoilleach
Date: 2007-09-21 08:56:18 -0700 (Fri, 21 Sep 2007)
Log Message:
-----------
Initialized merge tracking via "svnmerge" with revisions "1-754" from
https://cclib.svn.sourceforge.net/svnroot/cclib/trunk
Property Changed:
----------------
branches/cclib-0.8/
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
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From: <bao...@us...> - 2007-09-21 15:53:12
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Revision: 755
http://cclib.svn.sourceforge.net/cclib/?rev=755&view=rev
Author: baoilleach
Date: 2007-09-21 08:53:07 -0700 (Fri, 21 Sep 2007)
Log Message:
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Creating a release branch for cclib 0.8
Added Paths:
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branches/cclib-0.8/
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From: <bao...@us...> - 2007-09-21 15:49:35
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Revision: 754
http://cclib.svn.sourceforge.net/cclib/?rev=754&view=rev
Author: baoilleach
Date: 2007-09-21 08:49:30 -0700 (Fri, 21 Sep 2007)
Log Message:
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Bumping up version to 0.8b and updating manifest.py...going to copy to release branch now...
Modified Paths:
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trunk/ANNOUNCE
trunk/CHANGELOG
trunk/INSTALL
trunk/manifest.py
trunk/setup.py
trunk/src/cclib/__init__.py
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From: <bao...@us...> - 2007-09-21 10:44:18
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Revision: 753
http://cclib.svn.sourceforge.net/cclib/?rev=753&view=rev
Author: baoilleach
Date: 2007-09-21 03:44:05 -0700 (Fri, 21 Sep 2007)
Log Message:
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GAMESS-UK tests: Tidying up GAMESS-UK failures due to recent addition of tests.
Modified Paths:
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trunk/test/testGeoOpt.py
trunk/test/testSP.py
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From: <bao...@us...> - 2007-09-21 10:43:20
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Revision: 752
http://cclib.svn.sourceforge.net/cclib/?rev=752&view=rev
Author: baoilleach
Date: 2007-09-21 03:43:10 -0700 (Fri, 21 Sep 2007)
Log Message:
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Fixed bug and simplified code for when running tests with Python 2.4.
Modified Paths:
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trunk/test/bettertest.py
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