Re: [cclib-devel] problems

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

> Can you do MPA on the fragments?

Yeah, I can but I have no idea if the results are reasonable.

>> 3) GAMESS doesn't have two values in homos for it's unrestricted
>> calculation.
> I think this problem is related to point 4 (i.e. you mean GAMESS- 
> UK). If
> you run testSPun.py you'll see that all tests pass for GAMESS,  
> including
> the one that tests the homos.

It does pass, and I don't understand why. If you add a "print  
self.data.homos" to the testhomos function, you'll see that Gaussian  
and ADF have the correct homos array, but the two GAMESS tests don't.

>> 4) GAMESS chokes on basicGAMESS-UK/dvb_sp.out and dvb_un_sp.out (no
>> self.nbasis)
> You are (understandably) confusing GAMESS-UK with GAMESS. The only  
> work
> I have done on GAMESS-UK is to create the log files...I was hoping  
> they
> would be similar to those for GAMESS but they're entirely  
> different. The
> two programs share a common ancestor way back, but have diverged
> completely. GAMESS-UK will require a completely new parser and so will
> not be supported in cclib-0.5 (I guess I should edit the cclib.sf.net
> page to remove GAMESS-UK).

Ok, I wasn't sure about GAMESS-UK.

>> 5) I don't have known working MPA or CSPA routines for GAMESS.
> The routines shouldn't be logfile-specific though. Whatever works for
> Gaussian should work for GAMESS.

This is a valid point. I guess if I know the results for Gaussian are  
working, then they have to be working for the rest, provided they do  
indeed correctly parse aooverlaps and mocoeffs (which I think is the  
case).

Once we figure out the ADF and GAMESS part, I think we're ready.

Adam