[cclib-devel] XML output of comp chem programs

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

Hello Peter,

I was wondering do you have any names/contacts who could fill me in on
the current state of interoperable XML output for computational
chemistry packages. According to google, there have been some meetings
regarding this, but this is nothing concrete on the web.

There has been some talk among the cclib developers regarding this,
but I'm not keen on doing it if there isn't an agreed standard. It
doesn't have to be a complete spec from our point of view, but just
enough to cover information that is commonly read into visualisation
programs, for example.

Regards,
   Noel