Re: [cclib-devel] Turbomole parser

[Adam T. <a-t...@st...>]

> Ok, I'll try to set aside some time do to it once there's approval. I
> have a project needs automated CDA analysis with turbomole, so I'd be
> looking get parser for the MO coefficients working first.

I too generally focus on MO coeffs, so if you want help, let me know.  
One of the first steps you could take is to have a look at our basic  
test datafiles, and start running calculations with those.  
Specifically, you should run dvb_sp and dvb_un_sp. Both are  
calculations on di-vinylbenzene, and I believe you can find xyz  
coordinates in the input files of other calculations. The SP calc is  
a restricted single-point calc with no net charge and the UN_SP calc  
is an unrestricted single-point with a positive charge and a  
multiplicity of 2.

> I took a look at the other parsers and I don't think it will be that
> difficult to get turbomole working. The only significant problem is  
> that
> turbomole doesn't put all its output in a single file. I generally  
> keep
> a separate directory for each turbomole calculation. The simplest  
> way to
> do it would be to pass the path of a directory containing the  
> output of
> a turbomole job to the parser instead of the filename of the output
> file.
>
> This would be inconsistent with all the other parsers, so it's a  
> little
> unattractive. The other route I can see is to have a separate  
> utility to
> merge the various turbomole output files into a single output file  
> that
> could be read in by the parser.

I'd suggest using cat to combine all of the files into one, although  
this probably isn't the best option for our windows-using friends.  
Perhaps we should handle zip or tar files (we already handle gz and  
bzip2, as I recall). Noel, Karol, any comments? I'm willing to help  
add any logfiles or code to a branch in the svn tree during the next  
few days, so if you have anything ready, let me know.

Adam