Re: [cclib-devel] Gaussian PBC

[Noel O'B. <bao...@gm...>]

Hmmm...here's the text of an email I sent to a user back in May. It's
basically the same problem and the same solution:

==========
The problem is that GaussSum is confused over the number of atoms: 11
or 8? The correct answer is 8, but there are also 3 translation
vectors. The avoid the error, please replace the line in
gausssianparser.py that says
"assert self.natom == natom"
with
"pass"

If this works, please check all of the data carefully. It is possible
that there will be some other error because I have not looked at a PBC
file before this.
==========

This is just a workaround, but if you could try this out, could you
let me know how it goes. What sort of information do you extract from
PBC calculations in general? I would like to make sure that such
information is extracted correctly before releasing a fix to this.

I've added neoprene.zip to our test suite, so that we will remember to
fix this before the next release.

Noel

2008/9/22 Nuno A. G. Bandeira <nun...@is...>:
> Hi!
>>
>> Regarding PBC, I think it is an easy fix (although I could be wrong).
>> I have a feeling this has been fixed in SVN or that I have a test file
>> somewhere. Just in case, can you send us a small test file (public
>> domain and zipped please) that I can look at...?
>>
>
> I think the problem is the coordinate read out which isn't parsed correctly.
>
> Anyway here's one example from the manual.
>
>
>
> --
> Nuno A. G. Bandeira, AMRSC  Graduate researcher and molecular sculptor
> Inorganic and Theoretical Chemistry Group, Faculty of Science University of
> Lisbon - C8 building, Campo Grande, 1749-016 Lisbon,Portugal
> http://cqb.fc.ul.pt/intheochem/nuno.html Doctoral student @ IST,Lisbon
> --
>
>