Re: [cclib-devel] ADF output error again

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

On 18/03/07, Nuno A. G. Bandeira <nun...@is...> wrote:
> Hi,
>
> Some months ago I'd emailed the development team sending some sample ADF
> outputs to improve cclib operability. Have they been used ? I don't see
> them on the present cclib distribution.
As discussed at the time (around 18/8/06), using your files we solved
several problems. However, the FeCl4.zip you sent (24/06/06) was
parsed correctly by cclib, and so was not included in the
distribution. Our policy is to only include those files that (at some
time) break our parser. Note that in any case you won't find these
files in the regular cclib-0.x download. Due to the size of the files,
they are provided separately (since they are mainly for testing
purposes) on the sourceforge download site
(http://www.sf.net/projects/cclib).

> Also I got this error message when running a simple ADF example file:
>
>
>     File "PyMOlyze", line 28, in ?
>     File "pymolyze\pymolyze.pyc", line 140, in open
>     File "cclib\parser\adfparser.pyc", line 728, in parse
> IndexError: invalid index
>
> The file is attached.
>
> Also spin orbit runs give another error message:
>
> Traceback (most recent call last):
>     File "PyMOlyze", line 28, in ?
>     File "pymolyze\pymolyze.pyc", line 140, in open
>     File "cclib\parser\adfparser.pyc", line 555, in parse
> IndexError: list index out of range

We will look into these...

> Any help would be appreciated. If you'd like more input files I can
> provide as many as you wish.
That's great - once we fix this bug, you could run 'ccget --list
*.adfout' over all of your adf files to see whether they are all
parsed without errors.

> Regards,
>
> --
> 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
> --