Re: [cclib-devel] next release (was Molpro)

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

> I'm pretty busy at the moment, and haven't had a chance to really
> catch up with what you have been doing, but we should start thinking
> about what's going to be in the next release and start focussing on
> this...

I too have been pretty busy and have just finally caught up on  
reading all of the post you two have made in the last several days.  
Not that I'll have loads of time in the coming weeks as I'm hopefully  
wrapping up another project and going to start writing, but I figured  
I should provide some of my thoughts... ;-)

I agree that we should start talking about the next release. Some  
things for discussion (or clarification for me as I'm not quite sure  
where everything stands):

1) Is the parser refactoring completely finished? It looks to be  
successfully merged into trunk, but I haven't really played with it.

2) Do we still want to support Numeric with this release? I've  
installed numpy on my computer, so I doubt I'd even notice a Numeric  
bug.

3) The molpro parser: It'd be nice to include another parser, but I  
agree with Noel that we shouldn't include it unless it is basically  
finished.

4) The XML format that Karol brought up in another thread. What if we  
created another module (say 'format') that allows parser objects to  
be saved in various formats? cclib could support XML, JSON, commented  
checkpoint files, etc.

5) DOS plots. This is something I've been meaning to add back to  
PyMOlyze at some point, but since it's something that's also used in  
GaussSum, along with just being generally useful for random scripts,  
what do you think about including some code in the method module for  
this?

That's all I can think of at the moment.

Adam