Re: [cclib-devel] Re: Progress towards release

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

On Wed, 2006-05-17 at 10:28 -0700, Adam Tenderholt wrote:
> > Well, I wouldn't be too worried about it. A stable release (1.0) is  
> > one
> > thing. A 0.5 or less release is another. We can simply not mention the
> > other parsers. Also, I do not think that maintaining branches is a fun
> > task. It *is* possible though, and with the tests that we have, we can
> > ensure that it still works.
> 
> Ok, that's fine. I suspect there aren't going to be many user of  
> cclib immediately.

If we get a couple of command-line enthusiasts we'll be lucky. We could
try to get BKChem on board too, and any other Python programs in a
similar area. PyQuante too (although I'm not sure how this would work).

> > Yeah, 500 reads and no answers - still waiting.
> 
> That's a lot. I'm surprised nobody has answered yet.
Nobody knows the answer or I didn't phrase it correctly, I guess.

> > So I did I, but there was a question mark in front of the √  
> > in the
> > cclib wiki. Anyway I've looked in this, and into filling the last few
> > checkboxes for GAMESS and Gaussian.
> 
> Oh yeah. I had added that when I noticed that the aonames didn't fit  
> our naming scheme (lowercase u/g). I think it's ok.
What's the naming scheme again? Check out the wiki for examples of
what's extracted from GAMESS and Gaussian and let me know if this needs
to be improved.

> > Wait a second, I was thinking of exactly the same thing! I was  
> > thinking
> > of a method of the Logfile, that either returns an instance of the
> > appropriate parser or returns None.

I'll try and add a method today that reads the first 10 lines of the
file and guesses the identity, how does that sound?

In PyMOlyze/GaussSum we can flash a box up that asks people to send us
their log file if it doesn't guess correctly, and they want to help us
improve it.

Noel