Re: [cclib-devel] ADF failures (was Re: cclib 0.8 lock down)

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

Sorry for not replying on this earlier...I was just trying to get an overview.

On 29/08/07, Adam Tenderholt <a-t...@st...> wrote:
> >> 4) Does anyone know how to deal with the current 2 failures in the
> >> ADF tests?
> > We need to decide whether these are actually impossible to fix based
> > on the log file.
>
> I've looked at the Frags_NiCO4_orig file a bit tonight and noticed
> two things.
>
> First, our parser doesn't correctly detect the create run for the Ni
> atom because it is not formatted like we expect. Our parser looks for
> "INPUT FILE" >= 0 and then the next line starting with "Create". The
> regression file has a blank line after the INPUT FILE. This causes
> the parser to parse the O Create job, and thus, creates mosyms and
> symlist (I think), which screws up parsing mocoeffs in the main job.
> I'm not sure if this is related to ADF2006.01 (btw, ADF2007 was just
> released), the Ni create job, or both.
>
> Second, there are actually two calculations in this file: a CO
> fragment and the Ni(CO)4 molecule. I think it can get symmetry labels
> from the CO fragment and then tries to apply them to the Ni(CO)4
> molecule when its mocoeffs are parsed. If all the cruft is deleted
> from this file so that just the calculation for the Ni(CO)4 molecule
> is left, it parses (although I haven't checked whether any of it is
> correct).
>
> We can try to fix the first issue by looking for "Create" or "create"
> in the next couple of lines after an INPUT FILE statement.

Sounds fine.

> I think the second issue should be addressed either by trying to
> catch the KeyError or looking for multiple jobs. Either way, we need
> to warn the user about the "problem" with their file. Comments?

I don't think we should try to handle multiple jobs. All of our
scripts assume one job per file, and it's quite easy for the user to
ensure that the input is like this. I say log an error, and return
None.

> Adam
>
> P.S. I haven't looked at the Au2 file yet, but I vaguely remember
> Karol proposing a fix...

I'll dig up the date of the email...

>
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