Menu
▾
▴
cclib-svn
|
From: <bao...@us...> - 2008-07-25 15:21:07
|
Revision: 833
http://cclib.svn.sourceforge.net/cclib/?rev=833&view=rev
Author: baoilleach
Date: 2008-07-25 15:21:00 +0000 (Fri, 25 Jul 2008)
Log Message:
-----------
Adding a failing testfile supplied by Bill Gunn. It's easy to fix, but before I do, I just want to add some regression tests to make sure I don't mess anything up.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
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...> - 2009-02-04 22:17:18
|
Revision: 838
http://cclib.svn.sourceforge.net/cclib/?rev=838&view=rev
Author: baoilleach
Date: 2009-02-04 21:53:01 +0000 (Wed, 04 Feb 2009)
Log Message:
-----------
Added test file supplied by Manuel Melle-Franco and fixed bug in Gaussian vibsym parsing
Modified Paths:
--------------
trunk/data/regressionfiles.txt
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...> - 2009-02-08 16:28:17
|
Revision: 840
http://cclib.svn.sourceforge.net/cclib/?rev=840&view=rev
Author: baoilleach
Date: 2009-02-08 16:28:12 +0000 (Sun, 08 Feb 2009)
Log Message:
-----------
Handle PBC (periodic boundary condition) calcs in Gaussian. Test case from Nuno Bandeira.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
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...> - 2009-04-03 15:02:24
|
Revision: 844
http://cclib.svn.sourceforge.net/cclib/?rev=844&view=rev
Author: baoilleach
Date: 2009-04-03 15:02:15 +0000 (Fri, 03 Apr 2009)
Log Message:
-----------
Fix for Gaussian coreelectrons parser error.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
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: <la...@us...> - 2009-04-06 11:54:55
|
Revision: 845
http://cclib.svn.sourceforge.net/cclib/?rev=845&view=rev
Author: langner
Date: 2009-04-06 11:54:43 +0000 (Mon, 06 Apr 2009)
Log Message:
-----------
Fix for 'trimmed' Gaussian log file (missing MOs) cyclopropenyl.rhf.g03.cut.log.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
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: <la...@us...> - 2009-04-06 22:08:28
|
Revision: 846
http://cclib.svn.sourceforge.net/cclib/?rev=846&view=rev
Author: langner
Date: 2009-04-06 22:08:16 +0000 (Mon, 06 Apr 2009)
Log Message:
-----------
Fixed bug 1767309 concerning atomcoords in non-standard symmetry treatment (symm=follow). Added file attached to bug as a regression test (with explicit test function).
Modified Paths:
--------------
trunk/data/regressionfiles.txt
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: <la...@us...> - 2009-04-06 22:46:09
|
Revision: 847
http://cclib.svn.sourceforge.net/cclib/?rev=847&view=rev
Author: langner
Date: 2009-04-06 22:46:03 +0000 (Mon, 06 Apr 2009)
Log Message:
-----------
Fixed bug 2738818 concerning nosymm and atomcoords in Gaussian parser, and added anb appropriate regression test function.
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: <la...@us...> - 2009-04-07 00:43:18
|
Revision: 848
http://cclib.svn.sourceforge.net/cclib/?rev=848&view=rev
Author: langner
Date: 2009-04-07 00:43:03 +0000 (Tue, 07 Apr 2009)
Log Message:
-----------
GAMESS parser: issue warning on exception when parsing moenergies. Added regression test cyclopentadienyl.rhf.gms.out.cut.bz2.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gamessparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2009-06-04 11:33:04
|
Revision: 849
http://cclib.svn.sourceforge.net/cclib/?rev=849&view=rev
Author: baoilleach
Date: 2009-06-04 11:32:30 +0000 (Thu, 04 Jun 2009)
Log Message:
-----------
Parse failure for an AM1 Gaussian calc. Fixed and added test file.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
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: <la...@us...> - 2009-07-28 10:23:47
|
Revision: 866
http://cclib.svn.sourceforge.net/cclib/?rev=866&view=rev
Author: langner
Date: 2009-07-28 10:23:39 +0000 (Tue, 28 Jul 2009)
Log Message:
-----------
Small fix for MCSCF calculations; added regression file lif.r=5.6.mcscf.accd.4x4.out.bz2.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gamessparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2009-10-09 13:40:00
|
Revision: 868
http://cclib.svn.sourceforge.net/cclib/?rev=868&view=rev
Author: baoilleach
Date: 2009-10-09 13:39:53 +0000 (Fri, 09 Oct 2009)
Log Message:
-----------
First Gaussian 09 log file. ZINDO/S electronic transitions.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
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: <la...@us...> - 2009-10-17 15:45:32
|
Revision: 871
http://cclib.svn.sourceforge.net/cclib/?rev=871&view=rev
Author: langner
Date: 2009-10-17 15:45:20 +0000 (Sat, 17 Oct 2009)
Log Message:
-----------
Fixed GAMESS parser so that standard test exam33 does not crash it, and added the log file as a regression.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gamessparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <la...@us...> - 2009-10-17 16:45:24
|
Revision: 872
http://cclib.svn.sourceforge.net/cclib/?rev=872&view=rev
Author: langner
Date: 2009-10-17 16:45:11 +0000 (Sat, 17 Oct 2009)
Log Message:
-----------
Added standard test exam37 to regressions, which is an FMO calculation. While cclib does parse this output logically and will not (since it is native to GAMESS), it does not crash anymore after a number of small fixes. 1) all lines starting with 'INPUT CARD>' are ignored, 2) attribute homos can also be parsed in the block where orbital symmetries are printed, plus a warning is issued to the logger when this is not consistent with the first value (which occurs for ECP and some other calcs), 3) natom can also be parsed in lower case, 4) when MO coefficients stop prematurely, the parser simply breaks the current loop and mocoeffs is incomplete, 5) minor hack for parsing gradients.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gamessparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <la...@us...> - 2009-10-17 16:53:08
|
Revision: 873
http://cclib.svn.sourceforge.net/cclib/?rev=873&view=rev
Author: langner
Date: 2009-10-17 16:53:00 +0000 (Sat, 17 Oct 2009)
Log Message:
-----------
Minor loop redefinition so that standard GAMESS-US test exam42 does not crash the parser.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gamessparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2009-10-26 14:59:46
|
Revision: 876
http://cclib.svn.sourceforge.net/cclib/?rev=876&view=rev
Author: baoilleach
Date: 2009-10-26 14:59:34 +0000 (Mon, 26 Oct 2009)
Log Message:
-----------
Fixed bug reported by Steve George. Added test file anth1.zip
Modified Paths:
--------------
trunk/data/regressionfiles.txt
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...> - 2009-10-31 15:28:34
|
Revision: 877
http://cclib.svn.sourceforge.net/cclib/?rev=877&view=rev
Author: baoilleach
Date: 2009-10-31 15:28:25 +0000 (Sat, 31 Oct 2009)
Log Message:
-----------
Add some basicGaussian09 log files and a small bugfix.
Modified Paths:
--------------
trunk/src/cclib/parser/gaussianparser.py
trunk/test/regression.py
Added Paths:
-----------
trunk/data/Gaussian/basicGaussian09/
trunk/data/Gaussian/basicGaussian09/dvb_gopt.gjf
trunk/data/Gaussian/basicGaussian09/dvb_gopt.log
trunk/data/Gaussian/basicGaussian09/dvb_ir.gjf
trunk/data/Gaussian/basicGaussian09/dvb_ir.log
trunk/data/Gaussian/basicGaussian09/dvb_raman.gjf
trunk/data/Gaussian/basicGaussian09/dvb_raman.log
trunk/data/Gaussian/basicGaussian09/dvb_sp.gjf
trunk/data/Gaussian/basicGaussian09/dvb_sp.log
trunk/data/Gaussian/basicGaussian09/dvb_sp_basis.gjf
trunk/data/Gaussian/basicGaussian09/dvb_sp_basis.log
trunk/data/Gaussian/basicGaussian09/dvb_sp_basis_b.gjf
trunk/data/Gaussian/basicGaussian09/dvb_sp_basis_b.log
trunk/data/Gaussian/basicGaussian09/dvb_td.gjf
trunk/data/Gaussian/basicGaussian09/dvb_td.log
trunk/data/Gaussian/basicGaussian09/dvb_un_sp.gjf
trunk/data/Gaussian/basicGaussian09/dvb_un_sp.log
trunk/data/Gaussian/basicGaussian09/dvb_un_sp_b.gjf
trunk/data/Gaussian/basicGaussian09/dvb_un_sp_b.log
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2009-11-13 15:19:25
|
Revision: 878
http://cclib.svn.sourceforge.net/cclib/?rev=878&view=rev
Author: baoilleach
Date: 2009-11-13 15:19:15 +0000 (Fri, 13 Nov 2009)
Log Message:
-----------
Fix for parsing CD in G09. Bug report and log files from Rino Pescitelli.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
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...> - 2010-01-24 21:45:36
|
Revision: 880
http://cclib.svn.sourceforge.net/cclib/?rev=880&view=rev
Author: baoilleach
Date: 2010-01-24 21:45:30 +0000 (Sun, 24 Jan 2010)
Log Message:
-----------
Fix + test case for "Failed parse of numerical Hessian vibrational frequencies. - ID: 2935847" reported by Daniel Matusek
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gamessparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2010-01-26 17:12:39
|
Revision: 881
http://cclib.svn.sourceforge.net/cclib/?rev=881&view=rev
Author: baoilleach
Date: 2010-01-26 17:12:31 +0000 (Tue, 26 Jan 2010)
Log Message:
-----------
Initial fix for GAMESS open shell CCSD parsing. Bug 2939920, reported by Dan Matusek
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gamessparser.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...> - 2010-02-12 11:27:58
|
Revision: 882
http://cclib.svn.sourceforge.net/cclib/?rev=882&view=rev
Author: baoilleach
Date: 2010-02-12 11:27:50 +0000 (Fri, 12 Feb 2010)
Log Message:
-----------
Gaussian03 parsing failed for PBC file from Mahesh Kumar. Fixed and added to regression suite.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
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...> - 2010-02-23 11:18:10
|
Revision: 885
http://cclib.svn.sourceforge.net/cclib/?rev=885&view=rev
Author: baoilleach
Date: 2010-02-23 11:18:03 +0000 (Tue, 23 Feb 2010)
Log Message:
-----------
Initial 'test' release of 1.0a
Modified Paths:
--------------
trunk/manifest.py
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...> - 2010-02-27 18:40:05
|
Revision: 887
http://cclib.svn.sourceforge.net/cclib/?rev=887&view=rev
Author: baoilleach
Date: 2010-02-27 18:39:58 +0000 (Sat, 27 Feb 2010)
Log Message:
-----------
GAMESS has got a new MP2 program. Added test file from Paulo Abreu and fix.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gamessparser.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...> - 2010-03-04 21:13:34
|
Revision: 888
http://cclib.svn.sourceforge.net/cclib/?rev=888&view=rev
Author: baoilleach
Date: 2010-03-04 21:13:22 +0000 (Thu, 04 Mar 2010)
Log Message:
-----------
Getting ready for cclib-1.0b
Modified Paths:
--------------
trunk/ANNOUNCE
trunk/CHANGELOG
trunk/manifest.py
trunk/src/cclib/__init__.py
Removed Paths:
-------------
trunk/MANIFEST.in
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2010-03-06 16:32:27
|
Revision: 892
http://cclib.svn.sourceforge.net/cclib/?rev=892&view=rev
Author: baoilleach
Date: 2010-03-06 16:32:19 +0000 (Sat, 06 Mar 2010)
Log Message:
-----------
Fix for Paulo Abreu's UMP2 and ROMP2 GAMESS test files.
Modified Paths:
--------------
trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gamessparser.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...> - 2010-03-07 18:42:28
|
Revision: 893
http://cclib.svn.sourceforge.net/cclib/?rev=893&view=rev
Author: baoilleach
Date: 2010-03-07 18:42:22 +0000 (Sun, 07 Mar 2010)
Log Message:
-----------
Update for cclib 1.0 release
Modified Paths:
--------------
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.
|
×
Want the latest updates on software, tech news, and AI?
Get latest updates about software, tech news, and AI from SourceForge directly in your inbox once a month.
Thanks for helping keep SourceForge clean.
X