[Pyvib2-users] non-supported packages

[Jose R. <j.c...@re...>]

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



-- 
Jose Rodriguez
PhD student
School of Chemistry
University of Reading
Whiteknights, PO BOX 217
Reading, Berkshire
RG6 6AH