Menu
▾
▴
cclib-svn — Log messages of SVN commits
This list is closed, nobody may subscribe to it.
| 2006 |
Jan
|
Feb
|
Mar
(34) |
Apr
(46) |
May
(61) |
Jun
(32) |
Jul
(37) |
Aug
(55) |
Sep
(25) |
Oct
(44) |
Nov
(28) |
Dec
(23) |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 2007 |
Jan
(27) |
Feb
(71) |
Mar
(55) |
Apr
(10) |
May
(18) |
Jun
(32) |
Jul
(36) |
Aug
(33) |
Sep
(25) |
Oct
(21) |
Nov
(22) |
Dec
|
| 2008 |
Jan
|
Feb
|
Mar
(4) |
Apr
(1) |
May
(4) |
Jun
(9) |
Jul
(10) |
Aug
(3) |
Sep
(1) |
Oct
|
Nov
|
Dec
|
| 2009 |
Jan
|
Feb
(6) |
Mar
|
Apr
(5) |
May
|
Jun
(1) |
Jul
(17) |
Aug
|
Sep
(1) |
Oct
(10) |
Nov
(2) |
Dec
|
| 2010 |
Jan
(2) |
Feb
(6) |
Mar
(7) |
Apr
(14) |
May
|
Jun
(2) |
Jul
(2) |
Aug
(3) |
Sep
(5) |
Oct
|
Nov
|
Dec
(1) |
| 2011 |
Jan
(6) |
Feb
|
Mar
(10) |
Apr
(9) |
May
|
Jun
(1) |
Jul
(2) |
Aug
|
Sep
(1) |
Oct
|
Nov
|
Dec
|
| 2012 |
Jan
(4) |
Feb
(1) |
Mar
(2) |
Apr
(11) |
May
|
Jun
|
Jul
(7) |
Aug
|
Sep
|
Oct
(18) |
Nov
(22) |
Dec
(6) |
| 2013 |
Jan
|
Feb
(21) |
Mar
(3) |
Apr
(3) |
May
|
Jun
(2) |
Jul
(1) |
Aug
(5) |
Sep
(4) |
Oct
(1) |
Nov
(11) |
Dec
(4) |
|
From: <ate...@us...> - 2006-10-31 01:59:40
|
Revision: 397
http://svn.sourceforge.net/cclib/?rev=397&view=rev
Author: atenderholt
Date: 2006-10-30 17:59:28 -0800 (Mon, 30 Oct 2006)
Log Message:
-----------
Jaguar: Added the coreelectrons attribute, although it only fills it with 0 since we don't have an example file with a frozen core
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <ate...@us...> - 2006-10-31 01:56:08
|
Revision: 396
http://svn.sourceforge.net/cclib/?rev=396&view=rev
Author: atenderholt
Date: 2006-10-30 17:55:53 -0800 (Mon, 30 Oct 2006)
Log Message:
-----------
Updated regression.py to check basicJaguar6.0 data files
Modified Paths:
--------------
trunk/test/regression.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <ate...@us...> - 2006-10-31 01:46:21
|
Revision: 395
http://svn.sourceforge.net/cclib/?rev=395&view=rev
Author: atenderholt
Date: 2006-10-30 17:45:56 -0800 (Mon, 30 Oct 2006)
Log Message:
-----------
Jaguar parser: When parsing is finished, make sure the update() function of the progress class is called with nstep; also, changed the type of mocoeffs and aooverlaps from "d" to "f" so that there is no longer a TypeError when running a MPA calc
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <ate...@us...> - 2006-10-31 01:30:45
|
Revision: 394
http://svn.sourceforge.net/cclib/?rev=394&view=rev
Author: atenderholt
Date: 2006-10-30 17:30:38 -0800 (Mon, 30 Oct 2006)
Log Message:
-----------
ADF parser: Added the coreelectrons attribute
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2006-10-26 09:28:20
|
Revision: 393
http://svn.sourceforge.net/cclib/?rev=393&view=rev
Author: baoilleach
Date: 2006-10-26 02:28:08 -0700 (Thu, 26 Oct 2006)
Log Message:
-----------
Tagging cclib 0.6 final release
Added Paths:
-----------
tags/cclib-0.6/
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2006-10-26 09:24:49
|
Revision: 392
http://svn.sourceforge.net/cclib/?rev=392&view=rev
Author: baoilleach
Date: 2006-10-26 02:24:39 -0700 (Thu, 26 Oct 2006)
Log Message:
-----------
Applying changes to the trunk since revision 387 to the branch. Also, prevented regression.py from trying to access regressionfiles.txt (will allow this in next version).
Revision Links:
--------------
http://svn.sourceforge.net/cclib/?rev=387&view=rev
Modified Paths:
--------------
branches/cclib-0.6/ANNOUNCE
branches/cclib-0.6/CHANGELOG
branches/cclib-0.6/README
branches/cclib-0.6/THANKS
branches/cclib-0.6/setup.py
branches/cclib-0.6/src/cclib/__init__.py
branches/cclib-0.6/src/cclib/parser/adfparser.py
branches/cclib-0.6/test/regression.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2006-10-26 09:16:53
|
Revision: 391
http://svn.sourceforge.net/cclib/?rev=391&view=rev
Author: baoilleach
Date: 2006-10-26 02:16:45 -0700 (Thu, 26 Oct 2006)
Log Message:
-----------
Update the CHANGELOG.
Modified Paths:
--------------
trunk/CHANGELOG
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2006-10-26 08:51:53
|
Revision: 390
http://svn.sourceforge.net/cclib/?rev=390&view=rev
Author: baoilleach
Date: 2006-10-26 01:51:39 -0700 (Thu, 26 Oct 2006)
Log Message:
-----------
Updated __init__.py, setup.py, THANKS, ANNOUNCE, README to get ready for the cclib 0.6 final release.
Modified Paths:
--------------
trunk/ANNOUNCE
trunk/README
trunk/THANKS
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.
|
|
From: <ate...@us...> - 2006-10-25 20:45:17
|
Revision: 389
http://svn.sourceforge.net/cclib/?rev=389&view=rev
Author: atenderholt
Date: 2006-10-25 13:45:12 -0700 (Wed, 25 Oct 2006)
Log Message:
-----------
ADF parser: (Bug fix) If the calculation doesn't converge (ie. SCF NOT CONVERGED), throw a warning via the logger. It should be up to the user whether the mocoeffs/moenergies are to be trusted, but they should be warned. Discusion about whether it should throw error or critical instead of a warning can happen on cclib-devel if necessary.
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2006-10-25 16:03:32
|
Revision: 388
http://svn.sourceforge.net/cclib/?rev=388&view=rev
Author: baoilleach
Date: 2006-10-25 09:03:11 -0700 (Wed, 25 Oct 2006)
Log Message:
-----------
Applied changes from r364:HEAD to cclib-0.6 branch. Removed references to coreelectrons. May need to create an empty regressionfiles.txt to allow regression.py to work. Need to update changelog.
Modified Paths:
--------------
branches/cclib-0.6/THANKS
branches/cclib-0.6/src/cclib/parser/adfparser.py
branches/cclib-0.6/src/cclib/parser/gaussianparser.py
branches/cclib-0.6/src/scripts/ccget
branches/cclib-0.6/test/regression.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <ate...@us...> - 2006-10-25 15:41:55
|
Revision: 387
http://svn.sourceforge.net/cclib/?rev=387&view=rev
Author: atenderholt
Date: 2006-10-25 08:41:45 -0700 (Wed, 25 Oct 2006)
Log Message:
-----------
Updated the THANKS file
Modified Paths:
--------------
trunk/THANKS
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2006-10-25 08:48:48
|
Revision: 386
http://svn.sourceforge.net/cclib/?rev=386&view=rev
Author: baoilleach
Date: 2006-10-25 01:48:41 -0700 (Wed, 25 Oct 2006)
Log Message:
-----------
Feature: Added ability to handle .zip and .bz2 files.
Modified Paths:
--------------
branches/handlezip/src/cclib/parser/utils.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2006-10-25 08:20:39
|
Revision: 385
http://svn.sourceforge.net/cclib/?rev=385&view=rev
Author: baoilleach
Date: 2006-10-25 01:20:22 -0700 (Wed, 25 Oct 2006)
Log Message:
-----------
New Feature: Added ability to handle .gz files as if they were normal log files.
Modified Paths:
--------------
branches/handlezip/src/cclib/parser/adfparser.py
branches/handlezip/src/cclib/parser/gamessparser.py
branches/handlezip/src/cclib/parser/gamessukparser.py
branches/handlezip/src/cclib/parser/gaussianparser.py
branches/handlezip/src/cclib/parser/jaguarparser.py
branches/handlezip/src/cclib/parser/molproparser.py
branches/handlezip/src/cclib/parser/utils.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2006-10-25 08:18:37
|
Revision: 384
http://svn.sourceforge.net/cclib/?rev=384&view=rev
Author: baoilleach
Date: 2006-10-25 01:18:29 -0700 (Wed, 25 Oct 2006)
Log Message:
-----------
Create a branch of cclib 0.x to hold some changes to the file opening procedure to allow cclib to handle gz and zip files. This will be merged back to HEAD as soon as cclib 0.6 is released.
Added Paths:
-----------
branches/handlezip/
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <ate...@us...> - 2006-10-24 18:06:56
|
Revision: 383
http://svn.sourceforge.net/cclib/?rev=383&view=rev
Author: atenderholt
Date: 2006-10-24 11:06:51 -0700 (Tue, 24 Oct 2006)
Log Message:
-----------
ADF parser: (Bug Fix) If MO info is missing, fill energies with 99999 and syms with A as necessary. Throw a logging warning instead of an error since it's not technically an error anymore.
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <ate...@us...> - 2006-10-24 02:18:06
|
Revision: 382
http://svn.sourceforge.net/cclib/?rev=382&view=rev
Author: atenderholt
Date: 2006-10-23 19:18:04 -0700 (Mon, 23 Oct 2006)
Log Message:
-----------
Jaguar parser: Handle unrestricted moenergies in Jaguar 6.0. There appears to be an inconsistent number of moenergies in Jaguar 6.5 so it fails on the regression test; recommend removing those files since they are incomplete.
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <ate...@us...> - 2006-10-24 01:57:30
|
Revision: 381
http://svn.sourceforge.net/cclib/?rev=381&view=rev
Author: atenderholt
Date: 2006-10-23 18:57:25 -0700 (Mon, 23 Oct 2006)
Log Message:
-----------
Jaguar parser: parse number of alpha and beta orbitals; parse moenergies
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <ate...@us...> - 2006-10-24 01:24:34
|
Revision: 380
http://svn.sourceforge.net/cclib/?rev=380&view=rev
Author: atenderholt
Date: 2006-10-23 18:24:30 -0700 (Mon, 23 Oct 2006)
Log Message:
-----------
Jaguar: Parse aonames and mocoeffs for the restricted case
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <ate...@us...> - 2006-10-23 21:52:26
|
Revision: 379
http://svn.sourceforge.net/cclib/?rev=379&view=rev
Author: atenderholt
Date: 2006-10-23 14:52:21 -0700 (Mon, 23 Oct 2006)
Log Message:
-----------
ADF Parser: (Bug fix) Fixed the parser to handle the Os3 test file; switched from searching for text at specfic line positions to just finding the text in the line. Also altered a bit of the code that skip the create parts of a calculation.
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <ate...@us...> - 2006-10-23 18:50:19
|
Revision: 378
http://svn.sourceforge.net/cclib/?rev=378&view=rev
Author: atenderholt
Date: 2006-10-23 11:50:09 -0700 (Mon, 23 Oct 2006)
Log Message:
-----------
ADF parser: (Bug fix) The homos of the Fe-ox3-final test file are now parsed correctly. There may be a similar problem with a symmetric molecule with a similar spin state, but a test file needs to be generated first.
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2006-10-23 13:58:44
|
Revision: 377
http://svn.sourceforge.net/cclib/?rev=377&view=rev
Author: baoilleach
Date: 2006-10-23 06:58:32 -0700 (Mon, 23 Oct 2006)
Log Message:
-----------
regression.py: Tests whether it can find all of the files in regressionfiles.txt; this will make it easier to keep the regression tests in sync with the regression test files.
Modified Paths:
--------------
trunk/test/regression.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <ate...@us...> - 2006-10-23 01:26:15
|
Revision: 376
http://svn.sourceforge.net/cclib/?rev=376&view=rev
Author: atenderholt
Date: 2006-10-22 18:26:04 -0700 (Sun, 22 Oct 2006)
Log Message:
-----------
Updated regression.py to reflect the new ADF file with incorrect homo attributes
Modified Paths:
--------------
trunk/test/regression.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2006-10-22 19:01:42
|
Revision: 375
http://svn.sourceforge.net/cclib/?rev=375&view=rev
Author: baoilleach
Date: 2006-10-22 12:01:34 -0700 (Sun, 22 Oct 2006)
Log Message:
-----------
New data file: Have added Fe-ox3-final.out, an ADF file with a homos problem.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2006-10-18 11:19:56
|
Revision: 374
http://svn.sourceforge.net/cclib/?rev=374&view=rev
Author: baoilleach
Date: 2006-10-18 04:19:41 -0700 (Wed, 18 Oct 2006)
Log Message:
-----------
Bugfix for coreelectrons parsing in Gaussian: replaced "break" by "continue"...or else the program stops parsing after it finds the coreelectrons.
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <ate...@us...> - 2006-10-18 03:52:16
|
Revision: 373
http://svn.sourceforge.net/cclib/?rev=373&view=rev
Author: atenderholt
Date: 2006-10-17 20:51:50 -0700 (Tue, 17 Oct 2006)
Log Message:
-----------
Jaguar 6.0: Added restricted and unrestricted files; note that it uses 6-31G** since this is the default, so there are actually 200 basis functions instead of the usual 60.
Added Paths:
-----------
trunk/data/Jaguar/basicJaguar6.0/dvb_sp.in
trunk/data/Jaguar/basicJaguar6.0/dvb_sp.log
trunk/data/Jaguar/basicJaguar6.0/dvb_sp.out
trunk/data/Jaguar/basicJaguar6.0/dvb_un_sp.in
trunk/data/Jaguar/basicJaguar6.0/dvb_un_sp.log
trunk/data/Jaguar/basicJaguar6.0/dvb_un_sp.out
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
