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Lujia-Light

A Julia library for numerical analysis experiments with multi-scale algorithms for materials science, based on an ongoing work on a book manuscript. The package implements some basic interatomic potentials and a minimalistic electronic structure model (tight-binding). It is not designed for materials science applications, but purely for experimentation with new multi-scale algorithms in a simplified setting.

For serious molecular simulation see Atoms.jl, but note that this is also still under heavy development.

Warning: This package is under heavy development. At the moment, the following notebooks can be followed to look at some completed parts of the library:

  • Atm Examples: a few examples running a basic atomistic supercell model with clamped boundary conditions
  • FEM: brief intro how to use the LujiaLt.FEM module
  • Introduction to Approximation: implementation of some elementary toy problems
  • 3DGraphics: collection of code snippets to generate some visualisations used in a book manuscript on which this package is based.

Installation

In the Julia REPL:

Pkg.add("PyCall")
Pkg.add("Compose")
Pkg.add("PGFPlots")
Pkg.clone("https://github.com/cortner/LujiaLt.git")

Quick Example

Copy-paste the following into an IJulia notebook (plotting doesn't work from the REPL at the moment)

using LujiaLt
using LujiaLt.Potentials, LujiaLt.Plotting, LujiaLt.Solve
at = Atm(V=ToyEAMPotential(), Ra=8.1, defect=:vacancy)
Ysol = solve(at, display_result = true)
plot(at, X=Ysol, axis = [-5.1, 5.1, -3.1, 3.1])