Vacancy and interstitial detection using VORONOI

Hello list,
I added a new capability to the VORONOI package which might be useful
for people working on irradiation problems.
If the new "occupation" keyword is specified the Voronoi tessellation
is computed only during the first invocation of the compute and then
stored. For all following invocations the atom count in these stored
Voronoi polyhedra is computed. Use case can be a cascade simulation
starting from a pristine lattice.
I attached the updated files (*.cpp,*.h,README go into src/VORONOI,
*.txt goes into doc, and in.voronoi is the updated test input that
goes into examples/voronoi)

compute_voronoi_atom.txt (7.5 KB)

compute_voronoi_atom.cpp (16.9 KB)

compute_voronoi_atom.h (2.08 KB)

README (1.35 KB)

in.voronoi (6 KB)

thanks Daniel - this seems like a nice additional option on compute voronoi/atom

will release it in a patch today …