Re: [Pyvib2-users] non-supported packages

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

        Dear Jose,

    To be honest, I do not clearly understand what is wrong with the 
flexible approach to implement a parser class for each data type 
supported by the program. Apropos, this approach is widely used, in 
particular in OpenBabel.

    If you are interested in how to implement such a class and if you 
are familiar with Python, then please refer to 
http://pyvib2.sourceforge.net/doc/pydoc/pyviblib.io.parsers.html as well 
as to the source code pyviblib/io/parsers.py. In short, one has to 
inherit from AbstractFileParser, override a couple of protected methods 
and set properly certain protected attributes of the parent class.


    With best regards,
    Maxim Fedorovsky.
> Hello
>
> The software I intend to use to perform some calculations, 
> GAMESSUK, isn't supported by PyVib2. I wonder if there's some way 
> to make PyVib2 to read plain text data files where the relevant 
> matrices (Hessian, analytical second derivaties, etc...) and 
> geometry would be especified. This way PyVib2 would support 
> virtually every computational package with no need to write a new 
> parser for each of them--the parsing would be done 'by hand' by the 
> user.
>
> I believe this probably is trivial to implement, but I lack the 
> required knowledge to sort all the bits out. Any hints as to how to 
> proceed to trick PyVib2 into accepting manually created input files 
> (instead of the results of the built-in parsers) would be most welcome.
>
> Thanks
>
> Jose
>
>
>
>