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JuLIP

Julia Library for Interatomic Potentials

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JuLIP: Julia Library for Interatomic Potentials

Build Status Social
Build Status

A package for rapid implementation and testing of new interatomic potentials and molecular simulation algorithms. Requires v0.5 or v0.6 of Julia. Current development is for Julia v0.6.x. Documentation is essentially non-existent but the inline documentations is reasonably complete.

The design of JuLIP is heavily inspired by ASE. The main motivation for JuLIP is that, while ASE is pure Python and hence relies on external software to efficiently evaluate interatomic potentials, Julia allows the implementation of fast potentials in pure Julia, often in just a few lines of code. ASE bindings compatible with JuLIP are provided by ASE.jl.

Contributions are welcome, especially for producing examples and tutorials. Any questions or suggestions, please ask on .

Installation

Install JuLIP, from the Julia REPL:

Pkg.add("JuLIP")

and run

Pkg.test("JuLIP")

to make sure the installation succeeded. If a test fails, please open an issue.

Most likely you will also want to ASE bindings; please see ASE.jl for more detail.