[cclib-svn] SF.net SVN: cclib:[918] branches/turbomoleparser

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

Revision: 918
          http://cclib.svn.sourceforge.net/cclib/?rev=918&view=rev
Author:   atenderholt
Date:     2010-09-25 18:43:39 +0000 (Sat, 25 Sep 2010)

Log Message:
-----------
turbomole parser: add support for unrestricted calculations; appears to parse dvb_un_sp fine, but have not verified accuracy of results yet. also, it's missing the overlap matrix.

Modified Paths:
--------------
    branches/turbomoleparser/src/cclib/parser/turbomoleparser.py
    branches/turbomoleparser/src/scripts/merge_turbo

Added Paths:
-----------
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/abend.ridft
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/alpha
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/auxbasis
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/basis
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/beta
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/control
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/converged
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/coord
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/energy
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/gradient
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/hessapprox
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/job.last
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/job.start
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/optinfo
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/statistics
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/tmp.input
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/turbo.out
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/uff.out
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/uffenergy
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/uffgradient
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/uffgradx
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/uffhessian0-0
    branches/turbomoleparser/data/Turbomole/basicTurbomole/dvb_un_sp/ufftopology


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