On Tuesday 07 August 2007 11:34, Noel O'Boyle wrote:
> > On a related note - while working on the Molpro parser today I ran into
> > the situation where you have only partial data in the output to parse
> > some attribute. For example, Molpro by default prints the SCF cycle only
> > for the first/last point in a gopt, therefore scfvalues is not of the
> > expected dimensions. I know that for tests we should always have proper
> > output, but I wonder how we are to deal with this in general. I mean, we
> > don't want the user to get an attribute with dimensions he doesn't
> > understand, right? To me it seems reasonable to fill up the gaps - put
> > something in place of the lacking elements. I see two possibilities: 1)
> > always use None 2) use numpy.nan. What re your thoughts?
>
> First of all, is it possible to create the correct test file? If so,
> I'd appreciate if you could do so.
AFAIK it is not possible to get Molpro to print the SCF microiterations to the
principal output file (*.out). Reading both that one and the *.log file gives
the correct attribute.
> Secondly, IMO I wouldn't fill the gaps for the general case. Rather I
> would return an array of size 2 in that dimension. I won't argue this
> too much but if you fill the gap, you will probably cause a users
> program to fail (e.g. GaussSum will fail with this information),
> rather than plot something. Also there is the problem that we haven't
> taken this attitude with the other programs. I don't feel that this
> information is so important that we need to spend too much time
> getting this perfect. It's easy for user to construct a calculation
> where there are more SCF cycles than GeoOpts. For example, an IR
> calculation in some programs. cclib just extracts the SCF information
> wherever it is, and doesn't worry about the context.
OK
--
written by Karol Langner
Fri Aug 17 18:15:13 EDT 2007
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