Re: [cclib-devel] broken vibdisps

[Adam T. <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.

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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