Re: [cclib-devel] PyVib2 for Windows

[Maxim F. <Max...@un...>]

Noel O'Boyle schrieb:
> Works for me. Looks great, although I'm not sure what it's doing - I'd
> better read the manual. :-)
>
> We're starting to plan what we want to include in cclib 0.8. Can you
> describe exactly what information you currently extract from the log
> files? (Please 'cc' everything to cclib-dev list)
>
> P.S. I'm away soon until the 17th March, so don't worry if you don't
> hear from me.
>
> Regards,
>   Noel
    Hello !

Thanks for testing) If something appears to you to be illogical or 
annoying, please tell me.

To see what exactly is extracted refer to the docstrings of the 
pyviblib.io.parsers module, 
http://pyvib2.sourceforge.net/doc/pydoc/pyviblib.io.parsers.html. PyVib2 
uses properties (and so, new-style classes) rather than class attributes 
to store the information.

The pyviblib.io.writers module might be also of interest for you.

Apropos, I have recently implemented the support of FCHK files (parsing 
and vibrational analysis) in OpenBabel.


With best regards,
Maxim Fedorovsky.