cclib-svn

[cclib-svn] SF.net SVN: cclib: [599] trunk

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

Revision: 599
          http://svn.sourceforge.net/cclib/?rev=599&view=rev
Author:   langner
Date:     2007-03-27 07:22:32 -0700 (Tue, 27 Mar 2007)

Log Message:
-----------
GAMESS parser now parses etsecs for CIS calcualtions. Note: coefficients are stored unmodified (not squared or doubled). Added appropriate tests for etsecs.

Modified Paths:
--------------
    trunk/src/cclib/parser/gamessparser.py
    trunk/test/testCI.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: [616] trunk

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

Revision: 616
          http://svn.sourceforge.net/cclib/?rev=616&view=rev
Author:   langner
Date:     2007-04-27 06:35:47 -0700 (Fri, 27 Apr 2007)

Log Message:
-----------
Numeric -> NumPy transition. All imports & method calls changed. Numeric should still work (import option), but not tested. Otherwise, all tests pass.

Modified Paths:
--------------
    trunk/INSTALL
    trunk/src/cclib/bridge/cclib2pyquante.py
    trunk/src/cclib/method/cda.py
    trunk/src/cclib/method/cspa.py
    trunk/src/cclib/method/density.py
    trunk/src/cclib/method/fragments.py
    trunk/src/cclib/method/mbo.py
    trunk/src/cclib/method/mpa.py
    trunk/src/cclib/method/opa.py
    trunk/src/cclib/method/population.py
    trunk/src/cclib/method/volume.py
    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/logfileparser.py
    trunk/src/scripts/cda
    trunk/test/bettertest.py
    trunk/test/testBasis.py
    trunk/test/testCC.py
    trunk/test/testCI.py
    trunk/test/testCore.py
    trunk/test/testGeoOpt.py
    trunk/test/testMP.py
    trunk/test/testSP.py
    trunk/test/testSPun.py
    trunk/test/testTD.py
    trunk/test/testall.py
    trunk/test/testcda.py
    trunk/test/testvib.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: [633] trunk

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

Revision: 633
          http://svn.sourceforge.net/cclib/?rev=633&view=rev
Author:   langner
Date:     2007-05-23 06:10:23 -0700 (Wed, 23 May 2007)

Log Message:
-----------
Added LPA test; removed a bit of redundant code; docstrings and style.

Modified Paths:
--------------
    trunk/src/cclib/method/cspa.py
    trunk/src/cclib/method/lpa.py
    trunk/src/cclib/method/mpa.py
    trunk/src/cclib/method/population.py
    trunk/test/testpopulation.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: [660] trunk

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

Revision: 660
          http://svn.sourceforge.net/cclib/?rev=660&view=rev
Author:   baoilleach
Date:     2007-06-24 03:09:27 -0700 (Sun, 24 Jun 2007)

Log Message:
-----------
GAMESS parser: Added regression test file d2d_sp.out sent by a GaussSum user, Christos Garoufalis.

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: [675] trunk

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

Revision: 675
          http://svn.sourceforge.net/cclib/?rev=675&view=rev
Author:   langner
Date:     2007-07-10 03:32:03 -0700 (Tue, 10 Jul 2007)

Log Message:
-----------
Small fix in GAMESS parser: block with eigenvectors can also end in a blank line if something follows (density matrix). Updated GAMESS MP2 test that has this.

Modified Paths:
--------------
    trunk/data/GAMESS/basicGAMESS-US/water_mp2.inp
    trunk/data/GAMESS/basicGAMESS-US/water_mp2.out
    trunk/src/cclib/parser/gamessparser.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: [761] trunk

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

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:
--------------
    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.

[cclib-svn] SF.net SVN: cclib: [776] trunk

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

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.

[cclib-svn] SF.net SVN: cclib: [804] trunk

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

Revision: 804
          http://cclib.svn.sourceforge.net/cclib/?rev=804&view=rev
Author:   baoilleach
Date:     2007-11-26 09:09:20 -0800 (Mon, 26 Nov 2007)

Log Message:
-----------
ORCA: Added support for TD-DFT

Modified Paths:
--------------
    trunk/src/cclib/parser/orcaparser.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: [811] trunk

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

Revision: 811
          http://cclib.svn.sourceforge.net/cclib/?rev=811&view=rev
Author:   langner
Date:     2008-05-13 12:15:49 -0700 (Tue, 13 May 2008)

Log Message:
-----------
Quick fix to Jaguar parser for ptnh3_2_H2O_2_2plus output sent in by Jean-Didier Mar?\195?\169chal. Added the output file to regressions, also.

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

Property Changed:
----------------
    trunk/data/Jaguar/


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

[cclib-svn] SF.net SVN: cclib: [826] trunk

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

Revision: 826
          http://cclib.svn.sourceforge.net/cclib/?rev=826&view=rev
Author:   baoilleach
Date:     2008-07-07 13:36:00 -0700 (Mon, 07 Jul 2008)

Log Message:
-----------
Bump version to 0.9

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.