On Dec 3, 2007, at 12:51 PM, Geoffrey Hutchison wrote:
I actually think it’s worth discussing what will make a “1.0” release
I agree that we are certainly getting close and are in great shape for
a 1.0 release early next year.
In the near term, we’ve got a great 0.3 release shaping up. Marcus and
Donald have both put in some great work, and I think the new force
field work from Tim (largely in Open Babel) will impress people.
It would be great to get a 0.3 release out before the holiday period.
I think there is more than enough new stuff to warrant it.
Personally, I’d like to see these before we declare a “1.0.”
- Support for properties mapped onto van der Waals surfaces
- Orbital surfaces
For me these two are must haves and I will be doing what I can to make
- Simple animations (using OBMol conformers as frames)
I don’t think this would be too difficult and I would like to examine
animation in general.
- Something like the GAMESS interface for MOPAC and/or Gaussian.
I would love to get MOPAC working as I think this is quite widely used
and I have had people ask me whether we planned to support it.
(This makes sure we’re not seen as only for GAMESS.)
- A real file format of our very own. (Or at least a set of extensions
on top of CML.)
I think we also need to make a conscious effort to clean up the code,
document headers, and provide the best possible performance.
I have got my pending white space commit I have also been working
through a few of the more central classes and trying to improve the
documentation. Hopefully people see it as an improvement. I will be
working through some other stuff too.
But we’re really, really close IMHO. What else should we include in
our “gotta have it” criteria for a 1.0 release?
I have started work on a periodic table graphics view. I would like to
get that in but will hopefully get the initial version done pretty
quickly. It should be a lot more compact, colour based on element
colour and offer a pane with further details.
I think the biggest one I see on the list is surface support which we
can hopefully get sorted soon and then getting the API docs in order
and adding some user docs.