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: <bao...@us...> - 2006-11-27 08:08:38
|
Revision: 426
http://svn.sourceforge.net/cclib/?rev=426&view=rev
Author: baoilleach
Date: 2006-11-27 00:08:37 -0800 (Mon, 27 Nov 2006)
Log Message:
-----------
New tests: Added test suite for vibrations. Only one test added so far.
Modified Paths:
--------------
trunk/test/testall.py
Added Paths:
-----------
trunk/test/testvib.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2006-11-27 07:58:43
|
Revision: 425
http://svn.sourceforge.net/cclib/?rev=425&view=rev
Author: baoilleach
Date: 2006-11-26 23:58:42 -0800 (Sun, 26 Nov 2006)
Log Message:
-----------
Bugfix for vibcarts in Gaussian: Changed append to extend and now it works perfectly.
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: <bao...@us...> - 2006-11-26 22:00:04
|
Revision: 424
http://svn.sourceforge.net/cclib/?rev=424&view=rev
Author: baoilleach
Date: 2006-11-26 14:00:00 -0800 (Sun, 26 Nov 2006)
Log Message:
-----------
Added vibcarts: GAMESS now has vibcarts. I need to add some tests, as the rotations and translations are currently included in the normal modes of GAMESS. Add vibcarts to ccget.
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
trunk/src/scripts/ccget
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2006-11-26 16:03:47
|
Revision: 423
http://svn.sourceforge.net/cclib/?rev=423&view=rev
Author: baoilleach
Date: 2006-11-26 08:03:41 -0800 (Sun, 26 Nov 2006)
Log Message:
-----------
Added vibcarts for Gaussian.
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: <bao...@us...> - 2006-11-26 10:59:13
|
Revision: 422
http://svn.sourceforge.net/cclib/?rev=422&view=rev
Author: baoilleach
Date: 2006-11-26 02:59:06 -0800 (Sun, 26 Nov 2006)
Log Message:
-----------
Reverted r409 to r415. Returning to original definition of nmo. (Instead, we are going to redefine mocoeffs)
Modified Paths:
--------------
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/test/testGeoOpt.py
trunk/test/testSP.py
trunk/test/testSPun.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2006-11-22 09:35:48
|
Revision: 421
http://svn.sourceforge.net/cclib/?rev=421&view=rev
Author: baoilleach
Date: 2006-11-22 01:35:45 -0800 (Wed, 22 Nov 2006)
Log Message:
-----------
Tagging cclib-0.6.1 for release
Added Paths:
-----------
tags/cclib-0.6.1/
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2006-11-22 09:31:37
|
Revision: 420
http://svn.sourceforge.net/cclib/?rev=420&view=rev
Author: baoilleach
Date: 2006-11-22 01:31:29 -0800 (Wed, 22 Nov 2006)
Log Message:
-----------
Merging r419 to branch (release prep for cclib-0.6.1).
Modified Paths:
--------------
branches/cclib-0.6/ANNOUNCE
branches/cclib-0.6/CHANGELOG
branches/cclib-0.6/THANKS
branches/cclib-0.6/setup.py
branches/cclib-0.6/src/cclib/__init__.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2006-11-22 09:25:37
|
Revision: 419
http://svn.sourceforge.net/cclib/?rev=419&view=rev
Author: baoilleach
Date: 2006-11-22 01:25:33 -0800 (Wed, 22 Nov 2006)
Log Message:
-----------
Release prep: Getting ready for cclib-0.6.1 release. Have updated THANKS, CHANGELOG, ANNOUNCE and the version numbers in setup.py and __init__.py.
Modified Paths:
--------------
trunk/ANNOUNCE
trunk/CHANGELOG
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: <bao...@us...> - 2006-11-21 14:01:43
|
Revision: 418
http://svn.sourceforge.net/cclib/?rev=418&view=rev
Author: baoilleach
Date: 2006-11-21 06:01:30 -0800 (Tue, 21 Nov 2006)
Log Message:
-----------
Merged bugfixes r400 and r407 to cclib-0.6.x.
Modified Paths:
--------------
branches/cclib-0.6/src/cclib/parser/gaussianparser.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...> - 2006-11-21 13:45:45
|
Revision: 417
http://svn.sourceforge.net/cclib/?rev=417&view=rev
Author: baoilleach
Date: 2006-11-21 05:45:39 -0800 (Tue, 21 Nov 2006)
Log Message:
-----------
Bug fixes: Silly errors fixed. References to molproparser and jaguarparser removed.
Modified Paths:
--------------
branches/cclib-0.6/src/cclib/parser/__init__.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...> - 2006-11-20 16:09:03
|
Revision: 416
http://svn.sourceforge.net/cclib/?rev=416&view=rev
Author: baoilleach
Date: 2006-11-20 08:08:54 -0800 (Mon, 20 Nov 2006)
Log Message:
-----------
Bug fix: Missed two references to molproparser in release. I guess this means that cclib has been unusable since release. Thanks to a user (csjacky) for pointing this out.
Modified Paths:
--------------
branches/cclib-0.6/src/cclib/parser/__init__.py
branches/cclib-0.6/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...> - 2006-11-19 18:47:05
|
Revision: 415
http://svn.sourceforge.net/cclib/?rev=415&view=rev
Author: baoilleach
Date: 2006-11-19 10:46:54 -0800 (Sun, 19 Nov 2006)
Log Message:
-----------
GAMESS UK parser: Some changes were implemented to update nmo to the new definition, but more remains to be done, since a single test still fails.
Modified Paths:
--------------
trunk/src/cclib/parser/gamessukparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2006-11-19 18:45:24
|
Revision: 414
http://svn.sourceforge.net/cclib/?rev=414&view=rev
Author: baoilleach
Date: 2006-11-19 10:45:03 -0800 (Sun, 19 Nov 2006)
Log Message:
-----------
Tests: updated references to nmo to use nmo[0] or whatever is appropriate. Also, realised that due to commenting out the Jaguar SPun, it wasn't running the GAMESS-UK tests properly.
Modified Paths:
--------------
trunk/test/testSP.py
trunk/test/testSPun.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <ate...@us...> - 2006-11-16 02:50:13
|
Revision: 413
http://svn.sourceforge.net/cclib/?rev=413&view=rev
Author: atenderholt
Date: 2006-11-15 18:50:08 -0800 (Wed, 15 Nov 2006)
Log Message:
-----------
ADF: Fixed nmo definition for restricted calcs
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...> - 2006-11-13 21:12:16
|
Revision: 412
http://svn.sourceforge.net/cclib/?rev=412&view=rev
Author: atenderholt
Date: 2006-11-13 13:12:04 -0800 (Mon, 13 Nov 2006)
Log Message:
-----------
ADF: updated ADF to use the new nmo API; very minor change as nmo[alpha] == nmo[beta] as far as I know.
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...> - 2006-11-13 18:51:32
|
Revision: 407
http://svn.sourceforge.net/cclib/?rev=407&view=rev
Author: baoilleach
Date: 2006-11-08 12:42:14 -0800 (Wed, 08 Nov 2006)
Log Message:
-----------
Bugfix to Gaussian parser: water_zmatrix_nosym now parses and passes the regression test.
Also included is a bug fix to the regression test for this file.
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
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...> - 2006-11-13 18:51:04
|
Revision: 405
http://svn.sourceforge.net/cclib/?rev=405&view=rev
Author: baoilleach
Date: 2006-11-08 04:51:27 -0800 (Wed, 08 Nov 2006)
Log Message:
-----------
Removed handlezip branch. It has already been merged to the trunk.
Removed Paths:
-------------
branches/handlezip/
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <ate...@us...> - 2006-11-13 18:18:56
|
Revision: 411
http://svn.sourceforge.net/cclib/?rev=411&view=rev
Author: atenderholt
Date: 2006-11-13 10:18:53 -0800 (Mon, 13 Nov 2006)
Log Message:
-----------
Jaguar parser: Updated to new nmo API.
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: <bao...@us...> - 2006-11-07 11:59:53
|
Revision: 404
http://svn.sourceforge.net/cclib/?rev=404&view=rev
Author: baoilleach
Date: 2006-11-07 03:41:12 -0800 (Tue, 07 Nov 2006)
Log Message:
-----------
Since the creation of the log file distribution is now trivial, I have removed logfiledist but added instructions to the wiki.
Removed Paths:
-------------
trunk/data/logfiledist
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2006-11-07 11:25:21
|
Revision: 403
http://svn.sourceforge.net/cclib/?rev=403&view=rev
Author: baoilleach
Date: 2006-11-07 03:24:58 -0800 (Tue, 07 Nov 2006)
Log Message:
-----------
Moved file: In preparation for editing logfiledist, I've moved it into the data directory, where it will live beside regressionfiles.txt (which it will use).
Added Paths:
-----------
trunk/data/logfiledist
Removed Paths:
-------------
trunk/logfiledist
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2006-11-03 16:23:00
|
Revision: 402
http://svn.sourceforge.net/cclib/?rev=402&view=rev
Author: baoilleach
Date: 2006-11-03 08:22:42 -0800 (Fri, 03 Nov 2006)
Log Message:
-----------
New features: Handling of zipped, bzipped2 and gzipeed files.
I've merged the handlezip branch onto HEAD (note to self: need to delete the branch). I've zipped up all of the regression files on the web server in various ways, and updated the regression tests to handle them. Please delete your current regression files, and rerun wget.sh.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
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/molproparser.py
trunk/src/cclib/parser/utils.py
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...> - 2006-11-03 15:33:33
|
Revision: 401
http://svn.sourceforge.net/cclib/?rev=401&view=rev
Author: baoilleach
Date: 2006-11-03 07:33:20 -0800 (Fri, 03 Nov 2006)
Log Message:
-----------
Minor edit to doc string in setup.py, to make it read better when running "python setup.py register".
Modified Paths:
--------------
trunk/setup.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2006-10-31 09:35:15
|
Revision: 400
http://svn.sourceforge.net/cclib/?rev=400&view=rev
Author: baoilleach
Date: 2006-10-31 01:34:14 -0800 (Tue, 31 Oct 2006)
Log Message:
-----------
Bug Fix: Dermot Brougham emailed me a single point Gaussian calculation where the input coordinates are described by a z-matrix...it didn't parse. This needs some more work to verify that z-matrix optimizations parse correctly. I also need to recreate the bug using a smaller log file.
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...> - 2006-10-31 02:24:26
|
Revision: 399
http://svn.sourceforge.net/cclib/?rev=399&view=rev
Author: atenderholt
Date: 2006-10-30 18:24:16 -0800 (Mon, 30 Oct 2006)
Log Message:
-----------
GAMESS-UK: Added coreeelctrons attribute, although not interesting as we have no test files with frozen cores
Modified Paths:
--------------
trunk/src/cclib/parser/gamessukparser.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 02:04:45
|
Revision: 398
http://svn.sourceforge.net/cclib/?rev=398&view=rev
Author: atenderholt
Date: 2006-10-30 18:04:35 -0800 (Mon, 30 Oct 2006)
Log Message:
-----------
GAMESS parser: Added a coreelectrons attribute, although should only have zeros because there isn't an example file with a frozen core
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
