[cclib-svn] SF.net SVN: cclib:[872] trunk

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

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:
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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:
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    trunk/data/regressionfiles.txt
    trunk/src/cclib/parser/gamessparser.py


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