Re: [cclib-devel] Final release of 0.5

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

> Well, I want to use whatever the standard method is. I create the
> Windows distribution using standard disutils commands:
> python setup.py sdist    (to create the .tar.gz for Linux)
> python setup.py bdist_wininst (to create the windows installer)
>
> There's no option (at least with the distutils supplied in Linux) to
> create a Mac installer. I would expect Mac users to just do as Linux
> users do. I wouldn't worry about anything more.

I was thinking there was something like bdist_mpkg, but I guess I was  
wrong. Maybe that's an option for setup.py when py2app is being used.  
Do you know if the bdist option just byte-compiles the source for  
that specific plaform? Just curious. Source distribution makes sense  
as well for Mac since it's pretty easy to fire up a terminal and run  
python setup.py install. I suspect anyone using cclib on the Mac is  
going to be savvy enough to manage this step.

> Sounds good. The more generic stuff you can put into cclib the better.
> You should also take a look at Viewmol.

Viewmol looks promising, esp since it's GPL. That should mean there  
isn't a problem adapting part of that code and including it in  
PyMOlyze, provided I leave any copyright statements intact, right?

> That would be good, but maybe there are ways to do this that aren't
> KDE-specific. e.g. some sort of python ssh library

Interesting point, although there are other uses of KIO-slaves like  
the zip and gz. I can imagine that being somewhat useful if people  
compress their files after analyzing them, and decide to take another  
look.

> There are no known bugs at the moment...right? So nothing to fix. I  
> can
> only think of new features, and they won't be going into cclib 0.5. I
> will probably continue to do some work on the Jaguar parser in  
> prep. for
> the next version, unless we find some bugs with the current parsers.
>
> I recommend running ccget on every output file you can find. If you're
> brave you could try:
> ccget `find . | grep .out` which would run ccget on every .out file in
> your directory structure (recursively). You'll soon find out if there
> are any problems.

So all my Gaussian files except one worked ok. The one that didn't  
threw a logging error, so I think it's probably a broken file. I can  
upload it if you want.

ADF, unfortunately, had a lot of problems. Several of the files  
didn't have any attributes to print, which I find odd because I'd  
expect *something*. A few just completely crapped out with  
IndexErrors or TypeErrors. Is there a limit to the filesizes we  
should be uploading? Or should I just put it on a website somewhere  
for you to access?

Adam