Track the symmetry-reduced axes
When a system is categorized as 2D
or 1D
(not sure whether surface
also belongs to this class), the symmetry-reduced (real and reciprocal) axes should be saved aside from the original ones. These will be used for computing the hypervolume via abs(np.linalg.det())
and in other analyses, such as k_line_density
.
@himanel1 Do you have any suggestion where these should be saved (maybe run.system.atoms
or run.system.symmetry
?) and whether this is the responsibility of MatID or the normalizer.