Splitting out quantum calculations - OpenQube


As part of my work I have started to split out the cube calculation
code from Avogadro’s plugins into a small library. The Q is more
intended to denote quantum rather that Qt, but it does currently
depend on Qt (core at least - I have avoided anything else). It is
being put out under a simple three-clause BSD license, in the hopes of
encouraging collaboration between us, academics and those in industry
and government.

There is quite a lot I would like to do, and I have only really just
started. I am working on a small command line application that will
take output files and calculate cubes. This is useful for testing and
as a small utility to have on systems. I would like to build up a
baseline of different output files and reference cube data. It is
multi-threaded, using the number of cores available on your machine. I
will be adding more documentation, and code, but the snapshot is
merged into Avogadro and I have placed its repository on Gitorious.


I plan on adding this to Gerrit for anyone interested in contributing
patches. I want to get some additional features such as open shell,
higher order GTOs and validation of numerical accuracy. I am still
working on cleaning things up in there, and refactoring some of the
code/introducing some reasonable base classes for the readers.


Marcus D. Hanwell, Ph.D.
R&D Engineer, Kitware Inc.
(518) 881-4937