[cclib-devel] Re: Progress towards release

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

> I'd like to add support for atomcoords to all of the main parsers, and
> get a release out next week or the week after with good support for  
> ADF,
> GAMESS and Gaussian. Once we get Jaguar in shape we can get another
> release out.

Sounds reasonable. I agree that it's more important to get an initial  
release out for relatively stable parsers, and have subsequent  
releases once we add support for other formats. Do you think we  
should keep the "broken" parsers in our initial release? I think it  
makes sense to create a SVN branch, and remove parsers other than  
ADF, GAMESS, and Gaussian.

> I've posted on the ADF forum regarding the SCF values, and if we  
> get an
> answer I'll be able to fix that once and for all (I see it causes a
> unittest failure too).

Cool.

> You or I should do a global rename of nindep to nmo, if you agree.

I'll take care of it, unless I encounter problems (going to use sed).

> Oh yes, we/I need to get aonames parsed for GAMESS and Gaussian (I  
> think
> that's low-hanging fruit, as they say).

I thought Gaussian had aonames.

> Is there anything else you would like before a release? We can call it
> cclib-0.5 or something, what do you think?

I'd like to finish up the calculation methods, since I'll need those  
for PyMOlyze if I'm going to use cclib. Might as well kill two birds  
with one stone.  While we're talking about it, I'm going to implement  
the following:

--Methods base class
   --Population class (implements repartition function which accepts  
a list of lists)
      -- MPA (implements calculate, and accepts an optional lists of  
lists; if absent, does atoms)
      -- CSPA (same as MPA)
   -- Overlap population (not a subclass of population because can't  
have repartition function as the expensive calculation depends on the  
partitioning)
   --Density class (implements calculate)
     --MBO class (mayer's), which implements a calculate that calls  
Density.calculate()

I figure that should only take a few hours more work, so I'll try to  
get to it this week, although no promises. I have to give group  
meeting, and analyze some new data and calculations.

Also, it might be nice if we included a routine in the parser that  
opens a file, tries to determine the file type, and returns an  
instance of the appropriate class. What do you think?

cclib-0.5 sounds fine, and we can increment by 0.1 as we add more  
parsers.

Adam