Neighbourlist needs bulk=true?

[cortner]

push!(LOAD_PATH, "..")
using PyCall
using ASE
@pyimport matscipy.neighbours as matscipy_nlist
at = bulk("Al"; cubic=true)
at = repeat(at, (3, 3, 3))
@time NL = matscipy_nlist.neighbour_list("ijd", at.po, 3.1)

this returns neighbours as expected.

Changing to

at = bulk("Al"; cubic=false)

returns an empty neighbourlist.

(Int32[],Int32[],Float64[])

(also, it takes 6.8 second instead of 0.02 seconds)

[pastewka]

Hi Christoph,

this looks like a bug, I’ll look into this. It should work with non-orthogonal cells.

Best,
Lars

[pastewka]

Hi Christoph,

should be resolved in latest commit. Can you test and report back here?

Best,
Lars

[cortner]

Thank you! The list now returns something. (I haven't actually checked whether it returns the correct neighbours) I can do that later if useful.

[pastewka]

I you could test, that would be great. I'll mark this as resolved for the time being.

[cortner]

@pastewka I did a visual comparison with the ASE neighbour list and they match ok. So this seems indeed resolved. Thank you, again.

[pastewka]

Great, thanks!

-------- Ursprüngliche Nachricht --------
Von: Christoph Ortner notifications@github.com
Datum: 28.09.2015 15:44 (GMT+01:00)
An: libAtoms/matscipy matscipy@noreply.github.com
Cc: "Pastewka, Lars (IAM)" lars.pastewka@kit.edu
Betreff: Re: [matscipy] Neighbourlist needs bulk=true? (#3)

@pastewkahttps://github.com/pastewka I did a visual comparison with the ASE neighbour list and they match ok. So this seems indeed resolved. Thank you, again.

Reply to this email directly or view it on GitHubhttps://github.com//issues/3#issuecomment-143747594.