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
>
>
>
>
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