Re: [cclib-devel] Some progress

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

> Is the information in the wiki correct and up to date regarding the
> mocoeffs? The first index should refer to the MO, and the second to  
> the
> AO, right? Have you verified that the other parsers are doing this  
> also?

Aside from off-by-one errors in one of the description and leaving  
out beta in the other, it was in agreement with my understanding. I  
also updated the wiki. I've verified ADF and Gaussian by printing and  
visually comparing a few rows of the matrix, and GAMESS by comparing  
MPA results with those of ADF/Gaussian.

> I'm happy to release now. I think the parsers are of sufficient  
> quality
> that they are generally useful, and it would be good to get some
> feedback on what people would like. We are going to continue to find
> bugs, but I don't think this should stop us releasing.

Fine point, although I would like another day or so for some more  
testing, just to make sure there are no super-obvious problems.

> See my mail of May25 for more info. I think it's a good idea to  
> support
> other libraries since interoperability is kind of a theme with cclib,
> and it encourages reuse of algorithms. The script is just a simple
> script that will allow users to develop their own. It also is  
> useful to
> prove to users that the thing works in the first place.

Out of curiosity, how stable are the python bindings to openbabel? I  
remember trying to use them at my parents' place (Windows box) over  
Christmas break, but I didn't have much success.

>
> After running "python setup.py install" as root, you can just type:
>      ccget --list myfile.out
> and it will list the extracted information from myfile.out. In Linux,
> python installs scripts to /usr/bin (on my system) and chmods them to
> executable as well as changing the first line (#!) to point to the
> correct location of the python executable. It doesn't work so  
> nicely in
> Windows, but we can worry about that another day.

Sounds good.

> ADF, again! Well, I think we gotta deal with this before releasing.
> Probably right on the testing front though. Remember to upload any
> examples files that break our parser (assuming there are in the public
> domain??) with an SVN comment to say what it breaks. I'll check out  
> the
> other examples.

Yeah, ADF is troublesome. I would have uploaded it yesterday, but  
it's a 35 MB file and I figured that was too much. I suppose I could  
look through it, and see if I can create a smaller file that  
reproduces the error.

Adam