Re: [cclib-devel] g09 mocoeffs bug

[Adam T. <ate...@gm...>]

> On 12 August 2010 23:33, Adam Tenderholt <ate...@gm...> wrote:
>> 
>> One of my former labmates (Lei) has found a bug in cclib for parsing the mocoeffs section of a Gaussian 09 logfile. It has to do with the spacing of that section.
>> 
>> Lines 890-895 of gaussianparser.py (trunk r912) are the relevant parts with parts = line[:11].split() being the main culprit. The part of Lei's file causing the crash is
>> 
>>     Eigenvalues --  -372.66755-235.72701 -46.03921 -40.79270 -40.79111
>>     1 1   Mn 1S        0.00000   0.47278   0.00000   0.00000   0.00000
>>     2        2S        0.00000   0.40732   0.00000   0.00000   0.00000
>>     3        3S        0.00000   0.21455   0.00000   0.00000   0.00000
>>     4        4S        0.00000   0.01534   0.00000  -0.00002   0.00000
>> 
>> Note that there are 5 spaces before the line begins, meaning 'parts = line[:13].split()' should be used. Other files only have 3 spaces.
> 
> I'm sorting this out now. Did you mean 4 spaces (that's what I see
> above)? To avoid any problems could you simply attach the part of the
> file starting from "Molecular orbital coefficients" down to basis
> function 4 as above?

I decided to include the entire first block and the first couple of lines of the second block. Thanks for taking care of this. :-)

Adam