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

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

On 03/09/07, Adam Tenderholt <a-t...@st...> wrote:
> I've made a couple of changes to fix the Frags_NiCO4 errors
>
> >> 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.
>
> If there is a blank line after an INPUT FILE statement, it looks at
> the following line. It now checks for "create" in addition to "Create".
>
> >> 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.
>
> When "INPUT FILE" is found, it checks for scftargets as I figure all
> calculations, finished or not, should have scftargets set. If so, it
> logs a warning and skips to the end of the file. Sound reasonable?

Maybe you should raise an Exception? I think our policy should be to
not handle these files at all, and let the user know this. Otherwise,
it will pass silently (except for the warning) through cclib...what do
you think?

> Adam
>
>