Re: [cclib-devel] g09 mocoeffs bug

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

On 14 August 2010 17:13, Adam Tenderholt <ate...@gm...> wrote:
>>
>> bz2 seems to work better than the others. What size are we talking
>> about for a single point calc? If you have access to Gaussian, maybe
>> try "pop=full iop(3/33=1,3/36=-1)" and see if that reduces the file
>> size.
>>
>> If too big, I'll try and think of some way of getting a test into regression.py.
>
> The file is 265M and the bzip'd file is 39M. This is with the bzip2 default (-9 according to the man page), which I take to mean the "best" compression possible. Also, uncompressing this file takes 45s on my MacBook Pro. How efficient is cclib when parsing bzip'd files?

Well, maybe it's a biteen too big. I'll try to add a test directly
into regression.py somehow.

>
>>> Any thoughts on the best way to fix this bug? Put a conditional on where to split the line depending on the number of basis functions?
>>
>> Since we are not 100% sure of the cause, it'd be better if we didn't
>> rely on any data apart from this section. I think it should be easy
>> enough to do, e.g. find where the 1s ends (do all calculations have a
>> 1s on the first line?).
>
> I'd guess that the mocoeffs line always begin with 1s on the first line since it is numbering the basis functions. This is probably the best approach.

I'll make the change.

> Adam
>
>