Re: [cclib-devel] problems

[Noel O'B. <no...@ca...>]

On Tue, 2006-05-23 at 18:52 -0700, Adam Tenderholt wrote:
> So I've begun testing the methods, and I've come across problems--- 
> some technical and the rest not:
> 
> 1) We don't have any ADF calcs without symmetry, which means I can't  
> easily determine whether MPA and CSPA work for ADF by comparing to  
> PyMOlyze. Also, since it uses weird fonames, splitting up based on  
> the linear combination atom names is not easily compared to the  
> corresponding info printed in the files.
Can you do MPA on the fragments?
> 2) ADF doesn't parse homos in the dvb_sp_c.adfout file. I haven't  
> looked into it yet.
I'll hopefully look into this as 3-->5 don't require any action on my
part.
> 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.
> 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).
> 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.


> I'll work on 1 by starting an appropriate calc. I can also look at 2,  
> but it'll be awhile before I get there. Hopefully you can fix the rest.
> 
> Adam
> 
> 
> 
> 
> 
> 
> 
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