[cclib-devel] Current status

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

Hey there Adam,

Looks like it'll be at least the weekend before this is all sorted, but
it's all good - we've made a lot of progress in the last few weeks and
we can be pretty confident in cclib once it's released.

There's a number of items that I've been thinking about adding to cclib,
that are pretty easy to do and would add some value, I think. I've made
some starts on them actually and want to know what you think of them in
general (I'm not crazy about adding them to this release, but wouldn't
mind them in the next one).

One is ccget.py, a simple script that uses cclib to extract information.
You pass it the name of an attribute and a file and it does the rest.
You can also get it to list the available attributes for a particular
file. This is on Subversion in src/scripts, I think.

Another general aim that would be nice would be to promote
interoperability with other Python chemistry libraries. I've already
written some code to make an OpenBabel molecule (which can be used to
create other file formats), and a BioPython.PDB set of Atoms given
atomcoords and atomnos (which can be used to find the rms of two
conformers from each other). Since one of the goals of cclib is to
promote 'interoperability' of algorithms for comp. chem. (e.g. your Pop
Analyses), I think this ties in nicely. I was thinking of putting these
into a cclib.bridge folder, i.e. forming a bridge between different
libraries.

Regards,
 Noel