On Wed, Dec 21, 2011 at 10:16 AM, Marcus D. Hanwell
<marcus.hanw...@kitware.com> wrote:
> The SBIR gives us a couple of years to really engineer the components
> needed for cross-platform open chemistry. What we develop will be
> released under permissive licenses, such as the 3-clause BSD license,
> and developed in the open. We are also bringing the Kitware software
> quality process to this work, writing tests and running them daily on
> multiple platforms and compilers.

This is exciting -- Having such infrastructure and software process
from the beginning should help development move faster.

Once the testing framework, etc, are figured out, what is the roadmap
from there?

Personally, I'd like to see some sort of division of labor, each dev
would be responsible for a subset of the classes. For instance, I
would be willing to "own" the crystallography module and at least
assist with a forcefield framework. By "own" I mean design the initial
public interface, ensure that patches get reviewed/merged, etc... in
general, the owner of a class is responsible for ensuring that it
stays functional and maintained. This is a problem I've noticed in
OB/Avogadro: oftentimes patches sit stagnant, because no one has
authority over that section of the code base.

I assume that unit test/style guidelines will be on a public wiki soon?

> I want to make these projects community efforts, and MolCore is a very
> good fit with the project we are working on here. I think we have a
> real opportunity to build something for the entire community, and it
> will be better with community participation. I am on the MolCore and
> Open Babel development lists, among others, please let us know if
> there are other places we should be subscribed to.
>
> In the Quixote work we had weekly Skype meetings, I wonder if that (or
> Google hangouts) might be useful for people who could make it to them
> too for a little real time communication.

This may help us focus and clarify/solidify the community goal. Plus
I've been looking for an excuse to use hangouts ;-) I'm all for it.

Dave

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