libatoms / atoms.jl Goto Github PK

@gabor1 Is this still in use, or can it be retired so that the name Atoms.jl can be used for half of the JuLIP.jl package?

Here are two ways to get the local neighbour information from ASE's neighbourlist:

# Standard call: 0.356330 seconds (89.00 k allocations: 3.258 MB)
@time for n = 1:500 I, off = nlist.po[:get_neighbors](0); end   
# just get a PyObject: 0.042462 seconds (9.50 k allocations: 273.438 KB)
@time for n = 1:500 ret = pycall(nlist.po[:get_neighbors], PyObject, 0); end

The first one makes some automatic conversions, the second one makes no conversion at all. This shows there is a lot of overhead. Can it be reduced or avoided altogether?