Re: [cclib-devel] Is there something you need from us?

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

> Also, I have not run the calculations with symmetry (although  
> turbomole
> can make use of symmetry if it is explicitly activated). My parser  
> won't
> work if the symmetry is anything other than c1 because I use the  
> $closed
> shells sections of the control file to calculate the number of homos.
> The format of this section is different if symmetry is enabled, and  
> this
> will require a little thinking to fix.

This is actually something we've had to deal with for the ADF parser.  
The format where moenergies is parsed is different depending on  
whether there is symmetry, whether its restricted or unrestricted,  
and (I think), whether certain options are given.  Luckily, these  
sections are all given different headings, so it wasn't too hard to  
figure out what to do. Hopefully Turbomole does something similar.

Adam