Re: [cclib-devel] broken vibdisps

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

2008/5/30 Adam Tenderholt <a-t...@st...>:
> So I fixed this bug. Now we should discuss how we want to update the
> testvib script to look at displacements. I have two ideas:
>
> 1) Take the block of displacements, save it to a text file, and have
> the script compare parsed frequencies to those.
>
> 2) Create a regression file that creates a NRVS spectrum (how I
> originally found the bug) so we can visually compare to some reference.

I would say that this is a regression, and so belongs in
regressions.py. I would just do (1) but rather than save it to a text
file I would just paste it into regression.py. Perhaps in future we
should add a regression test to regression.py before rewriting
sections.

Is there any way of protecting against this particular sort of error
in parsers, for example, by considering the effect of the error? I
haven't checked but I think it caused the same data to be included
several times as x, y, and z. Maybe we can test for this in testvib?

> Adam
>
> On May 29, 2008, at 2:31 PM, Adam Tenderholt wrote:
>
>> I've just discovered that the vibdisps of dvb_ir (and others) isn't
>> parsed correctly in cclib 0.8. I think it is an off-by-one error, but
>> I haven't investigated fully. It probably wasn't caught until now
>> because the testvib script doesn't look at displacements yet.
>>
>> Adam
>>
>>
>>
>>
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