Re: [cclib-devel] Fwd: Things to do before release

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

>> What remains to do before release:
>> (1) Documentation (volume.py...Noel)
>> (2) Jaguar mpenergies for water at MP2/3/4/5...no need for all the
>> orbitals and overlap matrices
>> (3) coreelectron tests and parsing (may need test files)
>> (4) Change testcda.py into unittest format
>>
>> Anything else?
>>
>> Noel
>
> *(2) If we get some test files for Jaguar MP runs, I'll add the  
> parsing code.
> I added a note on the wiki about moenergies.

As near as I can tell, Jaguar 6.0 only does MP2 (and it's a custom  
modification they call local MP2) and not MP3/4/5. I'm also not  
overly familiar with Jaguar and those in my group who actually use  
Jaguar only do DFT, so I think those in my group should be a last  
resort. Perhaps we should see if a more experienced volunteer, say on  
ccl.net, would be willing to run these calcs for us?

Adam