Occupancy analysis

[materialsvirtuallab]

Occupancy analysis

[johnson1228]

@shyuep I have added a class for occupancy analysis. Will add an ipython notebook example soon.

[shyuep]

A few issues:

i. The -- attribute is not the right syntax for Sphinx doc.
ii. Indices is not a valid arg in init.
iii. NCount is not pep8 style.
iv. As far as I can tell, this does not support NpT simulations?

For future reference, new features need to be implemented in a separate branch/fork and then a pull request submitted. That way, we can comment on the pull request first.

[johnson1228]

Thanks. I have corrected (i) to (iii). As for (iv), you are right that the current version only works for NVT ensemble. In the case of NpT simulations, defining the reference sites is a bit tricky since the cell parameters may change substantially before reaching equilibrium.