CellListMap.jl
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m3g
Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbor lists, etc.
Hi, Do you have support for primitive neighbor list? https://wiki.fysik.dtu.dk/ase/_modules/ase/neighborlist.html I am also using CellListMap in python, memory copy takes long time from list to numpy and torch, is it...
Hi! Thank you for this incredible tool for working with particle based cases. I am developing a post-processing tool https://github.com/AhmedSalih3d/PostSPH.jl directed at a software package called DualSPHysics (https://dual.sphysics.org/). I have...
Maybe multiple dispatch is being abused for `UpdateCellLIst!`. The code is getting somewhat hard to follow. Additionally, the `parallel` flag and the passing of `AuxThreaded` became in some sense redundant,...
The `Box` constructor is type-unstable, because of the two types of unit cells and the two dimensions that are possible. This type instability is benign, as it does not propagate...
👋 Hi there! As you may be aware, some of us over at [JuliaMolSim](https://juliamolsim.github.io) have been developing [AtomsBase](https://github.com/JuliaMolSim/AtomsBase.jl), an interface package for specifying atomic geometries. This package seems like a...
This can be useful for a self-avoiding random walk simulation, for example. See here: https://discourse.julialang.org/t/celllistmap-jl-is-it-suitable-for-detecting-collision-of-particles/
See: https://github.com/gromacs/gromacs/blob/612a3f43773a0adbc9e86ab1acef48e5f470beb7/src/gromacs/pbcutil/pbc.cpp#L128
``` julia> using StaticArrays, FastPow, BenchmarkTools julia> function forces!(x,f,d,idxs) @inbounds for id in axes(idxs,1) i = idxs[id,1] j = idxs[id,2] r = x[j] - x[i] @fastpow dudr = -12*(1/d^7 -...
When systems are highly non-homogeneous, the number of cells can explode to be much greater than the number of particles: ```julia using StaticArrays using CellListMap function points_in_sphere(r,N) p = SVector{3,Float64}[]...
See: https://discourse.julialang.org/t/juliacall-pass-numpy-array-to-julia-function-as-vector-float64/87728/6?u=lmiq