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cortner committed Nov 24, 2023
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# NeighbourLists.jl

[![Build Status](https://travis-ci.org/libAtoms/NeighbourLists.jl.svg?branch=master)](https://travis-ci.org/libAtoms/NeighbourLists.jl)

[![Coverage Status](https://coveralls.io/repos/libAtoms/NeighbourLists.jl/badge.svg?branch=master&service=github)](https://coveralls.io/github/libAtoms/NeighbourLists.jl?branch=master)

[![codecov.io](http://codecov.io/github/libAtoms/NeighbourLists.jl/coverage.svg?branch=master)](http://codecov.io/github/libAtoms/NeighbourLists.jl?branch=master)


A Julia port and restructuring of the neighbourlist implemented in
[matscipy](https://github.com/libAtoms/matscipy) (with the authors' permission).
Single-threaded, the Julia version is faster than matscipy for small systems,
probably due to the overhead of dealing with Python, but on large systems it is
tends to be slower (up to around a factor 2 for 100,000 atoms). However, the
Julia version is also multi-threaded, which makes up for that (but otherwise
scales poorly).
tends to be slower (up to around a factor 2 for 100,000 atoms).

The package is intended to be used with
[JuLIP.jl](https://github.com/libAtoms/JuLIP.jl), but can be used as
stand-alone.
The package is can be used stand-alone, with
[JuLIP.jl](https://github.com/libAtoms/JuLIP.jl), or with `[AtomsBase.jl](https://github.com/JuliaMolSim/AtomsBase.jl)`.

## Getting Started

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?PairList
```

Until I get around to writing some documentation, look at the tests
and `JuLIP.jl` on how to use this package. Or just open an issue and
Please also look at the tests on how to use this package. Or just open an issue and
ask.

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