cclib-svn

[cclib-svn] SF.net SVN: cclib: [463] trunk/src/cclib/method/cda.py

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Revision: 463
          http://svn.sourceforge.net/cclib/?rev=463&view=rev
Author:   atenderholt
Date:     2007-01-22 18:36:08 -0800 (Mon, 22 Jan 2007)

Log Message:
-----------
Initial work on CDA, tested against Frenking's CDA using (BH3)(CO); works although off by a factor of two; emailing Frenking

Added Paths:
-----------
    trunk/src/cclib/method/cda.py


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[cclib-svn] SF.net SVN: cclib: [464] trunk/src/cclib/method/cda.py

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Revision: 464
          http://svn.sourceforge.net/cclib/?rev=464&view=rev
Author:   atenderholt
Date:     2007-01-22 18:53:16 -0800 (Mon, 22 Jan 2007)

Log Message:
-----------
CDA: moved debugging info out of the calculate function and into main

Modified Paths:
--------------
    trunk/src/cclib/method/cda.py


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[cclib-svn] SF.net SVN: cclib: [475] trunk/src/cclib/method/cda.py

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Revision: 475
          http://svn.sourceforge.net/cclib/?rev=475&view=rev
Author:   atenderholt
Date:     2007-01-25 21:55:53 -0800 (Thu, 25 Jan 2007)

Log Message:
-----------
CDA method: Added progress support; the method is a bit slow with molecules larger than BH3CO and i'm guessing it can be sped up with some Numeric tricks

Modified Paths:
--------------
    trunk/src/cclib/method/cda.py


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