Subject: Re: CCL:OOP in Comp. Chemistry

From: [email-masked]
Date: Thu, 10 Feb 1994 10:56:43 +0200

This discussion about OOP in chemistry is going the wrong way again.
We have discussed too many times already about which program language
is superior or which is dead or anything else in that direction.
As far as I can understand we will be programming in any language
available, efficiently or not.

The thing I was interested in was the PRODUCT. Should we be producing
programs in a more modular (object) basis which would make it easier
to reuse and maintain the code or not? Instead of producing n-number
of programs doing MCSCF or MP2 should we now produce plug in modules?
Would it be absolutely impossible to agree about a common interface
standard between modules (or even programs)? 

Perhaps this is already too late because everything has a price tag on
it now. Today when we all have to be producing income in one or an other
way. 

Does anybody know if there is a collaborative effort to restructure
computational chemistry code into a more object based approach?

The other thing which surprises me a bit is the lack of interest in
tools like WWW, Mosaic and Gopher. I think the biochemistry (no I'm
not a biochemist) community has done a good job here. Just imagine that
we computational chemists could download force field parameters, basis
sets, structures and so on as the biochemists can download and search
sequence data and structures now.

My 0.02 Finn mark (which is worth terrible little).

-leif laaksonen

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 Leif Laaksonen                     |
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              New opinions are always suspected, and
              usually opposed, without any other 
              reason but because they are not already
              common.

                                   John Locke
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