cclib-svn

[cclib-svn] SF.net SVN: cclib:[994] trunk

[<la...@us...>]

Revision: 994
          http://cclib.svn.sourceforge.net/cclib/?rev=994&view=rev
Author:   langner
Date:     2012-11-05 22:41:19 +0000 (Mon, 05 Nov 2012)
Log Message:
-----------
Add regression file and test for bug 3184890

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.

[cclib-svn] SF.net SVN: cclib:[996] trunk

[<la...@us...>]

Revision: 996
          http://cclib.svn.sourceforge.net/cclib/?rev=996&view=rev
Author:   langner
Date:     2012-11-06 00:03:34 +0000 (Tue, 06 Nov 2012)
Log Message:
-----------
Fix parsing of scfenergies for geometry optimization in ORCA

Modified Paths:
--------------
    trunk/src/cclib/parser/orcaparser.py
    trunk/test/testGeoOpt.py

This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.

[cclib-svn] SF.net SVN: cclib:[1009] trunk

[<la...@us...>]

Revision: 1009
          http://cclib.svn.sourceforge.net/cclib/?rev=1009&view=rev
Author:   langner
Date:     2012-11-29 19:00:55 +0000 (Thu, 29 Nov 2012)
Log Message:
-----------
Replace C_bigbasis test output with new 2012 version

The old output has been moved to the regression suite,
and the unittest is invoked (silently) from the regression test.

Modified Paths:
--------------
    trunk/data/GAMESS/basicGAMESS-US/C_bigbasis.inp
    trunk/data/GAMESS/basicGAMESS-US/C_bigbasis.out
    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.

[cclib-svn] SF.net SVN: cclib:[1012] trunk

[<la...@us...>]

Revision: 1012
          http://cclib.svn.sourceforge.net/cclib/?rev=1012&view=rev
Author:   langner
Date:     2012-11-29 23:00:36 +0000 (Thu, 29 Nov 2012)
Log Message:
-----------
Update SP GeoOpt unit tests (GAMESS-US), and move old logfiles to regressions

Modified Paths:
--------------
    trunk/data/GAMESS/basicGAMESS-US/dvb_gopt_a.inp
    trunk/data/GAMESS/basicGAMESS-US/dvb_gopt_a.out
    trunk/data/GAMESS/basicGAMESS-US/dvb_sp.inp
    trunk/data/GAMESS/basicGAMESS-US/dvb_sp.out
    trunk/data/regressionfiles.txt
    trunk/test/testGeoOpt.py
    trunk/test/testSP.py

This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.

[cclib-svn] SF.net SVN: cclib:[1013] trunk

[<la...@us...>]

Revision: 1013
          http://cclib.svn.sourceforge.net/cclib/?rev=1013&view=rev
Author:   langner
Date:     2012-11-30 19:20:13 +0000 (Fri, 30 Nov 2012)
Log Message:
-----------
Update GAMESS-US output files for TD unit tests (now all pass)

Modified Paths:
--------------
    trunk/data/GAMESS/basicGAMESS-US/dvb_td.inp
    trunk/data/GAMESS/basicGAMESS-US/dvb_td.out
    trunk/data/GAMESS/basicGAMESS-US/dvb_td_trplet.out
    trunk/data/regressionfiles.txt
    trunk/src/cclib/parser/gamessparser.py
    trunk/test/testTD.py

This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.

[cclib-svn] SF.net SVN: cclib:[1017] trunk

[<la...@us...>]

Revision: 1017
          http://cclib.svn.sourceforge.net/cclib/?rev=1017&view=rev
Author:   langner
Date:     2012-12-01 20:29:06 +0000 (Sat, 01 Dec 2012)
Log Message:
-----------
Update GAMESS-US MP and CC unittests, move old ones to regressions

Modified Paths:
--------------
    trunk/data/GAMESS/basicGAMESS-US/water_ccd.out
    trunk/data/GAMESS/basicGAMESS-US/water_ccsd(t).out
    trunk/data/GAMESS/basicGAMESS-US/water_ccsd.out
    trunk/data/GAMESS/basicGAMESS-US/water_mp2.out
    trunk/data/regressionfiles.txt
    trunk/test/testCC.py
    trunk/test/testMP.py

This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.

[cclib-svn] SF.net SVN: cclib:[1020] trunk

[<la...@us...>]

Revision: 1020
          http://cclib.svn.sourceforge.net/cclib/?rev=1020&view=rev
Author:   langner
Date:     2012-12-01 21:12:16 +0000 (Sat, 01 Dec 2012)
Log Message:
-----------
Update GAMESS-US SPun unittest (old one moved to regressions)

Modified Paths:
--------------
    trunk/data/GAMESS/basicGAMESS-US/dvb_un_sp.inp
    trunk/data/GAMESS/basicGAMESS-US/dvb_un_sp.out
    trunk/data/regressionfiles.txt
    trunk/test/testSPun.py

This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.

[cclib-svn] SF.net SVN: cclib:[1035] trunk

[<bao...@us...>]

Revision: 1035
          http://sourceforge.net/p/cclib/code/1035
Author:   baoilleach
Date:     2013-02-10 19:24:34 +0000 (Sun, 10 Feb 2013)
Log Message:
-----------
Update for 1.1

Modified Paths:
--------------
    trunk/ANNOUNCE
    trunk/CHANGELOG
    trunk/THANKS
    trunk/src/cclib/__init__.py

This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.

[cclib-svn] SF.net SVN: cclib:[1055] trunk

[<ate...@us...>]

Revision: 1055
          http://sourceforge.net/p/cclib/code/1055
Author:   atenderholt
Date:     2013-08-09 20:13:26 +0000 (Fri, 09 Aug 2013)
Log Message:
-----------
Merge branches/python3 into trunk

Modified Paths:
--------------
    trunk/data/regressionfiles.txt
    trunk/src/cclib/parser/gamessparser.py
    trunk/src/scripts/ccget
    trunk/test/methods.py
    trunk/test/testcda.py

Property Changed:
----------------
    trunk/

This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.

[cclib-svn] SF.net SVN: cclib:[1060] trunk

[<la...@us...>]

Revision: 1060
          http://sourceforge.net/p/cclib/code/1060
Author:   langner
Date:     2013-09-06 03:22:35 +0000 (Fri, 06 Sep 2013)
Log Message:
-----------
Add parse and assert for nbasis in AM1 logs for ORCA (fixes bug report by Julien Id?\195?\169)

Modified Paths:
--------------
    trunk/data/regressionfiles.txt
    trunk/src/cclib/parser/orcaparser.py
    trunk/test/regression.py

This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.

[cclib-svn] SF.net SVN: cclib:[1064] trunk

[<bao...@us...>]

Revision: 1064
          http://sourceforge.net/p/cclib/code/1064
Author:   baoilleach
Date:     2013-10-30 21:54:42 +0000 (Wed, 30 Oct 2013)
Log Message:
-----------
Fix vibfreqs parsing problem for Gaussian 09 IRC calculation. Add test file from Clyde Fare and regression test.

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.

[cclib-svn] SF.net SVN: cclib:[1068] trunk

[<ate...@us...>]

Revision: 1068
          http://sourceforge.net/p/cclib/code/1068
Author:   atenderholt
Date:     2013-11-24 23:58:12 +0000 (Sun, 24 Nov 2013)
Log Message:
-----------
Adding an ORCA file provided by Melchor Sanchez (SCF convergence issue)

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.