Re: [cclib-devel] ADF output error again

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

Nuno,

 From what I can tell, the errors for the first file is related to  
ADF 2006.01 (I have yet to switch from 2004.01). The symmetry labels  
are uppercase in your test files, but our parser only looks for the  
first letter being capitalized. I'd guess this is a simple fix, but  
I'm not positive that there aren't other issues we'd have to deal with.

> 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

Spin orbit relativistic calculations print the info in a slightly  
different format than the non-relativistic and scalar relativistic  
calcs do. This may take a bit of time to write the extra parsing code.

Sorry for the inconvenience and thanks for reporting the bugs.

Adam