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

[Adam T. <a-t...@st...>]

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?

Adam