[cclib-devel] Good vibes from tools meeting

[Noel O'B. <bao...@gm...>]

Hello all,

I will write in more detail later, but things went very well at the
tools meeting. It was really great to meet all these people, mainly
developers, who seemed to be interested in the same stuff.

GAMESS-UK developer Paul Sherwood and CCP1GUI developer Jens Thomas
are interested in using cclib as a front end to their code. CCP1GUI
actually does some pretty cool visualisations and is GPL to boot. It's
a well kept secret, it seems. Basically, the only thing holding them
back is how we handle gbasis. We're going to work with them to sort it
out, and maybe we can get them to help with other codes too (but one
step at a time). Basically, the problem is handling of Cartesian as
well as spherical basis functions, and also, it seems that the order
of the basis functions needs to be standardised (I'm a bit hazy on
this, but they seemed to be quite clear on the necessity for this).

Someone pointed me to a UK calculation farm which might give me access
to a variety of codes. I haven't chased this up - it may/may not be
possible.

At the meeting, there was also a consensus that we should contact all
QM codes and ask for a formal description of their machine readable
formats. If any QM codes respond, both ourselves and OpenBabel will
then add support.

Plugins are good. I'm thinking very strongly we should go down the
plugin route. It would allow upgrades to the latest parser simply by
dropping a new parser into a particular directory. This is especially
useful for programs that use cclib. It could just be a trivial change.

This is basically a brain dump, above. I will probably think of more,
and maybe write a blog post or two too. Any actual work on my part
I'll have to put off till after the ACS, though.

Regards,
   Noel