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

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

>> 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.

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?

Adam

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