vegas 0.6.0

Little Monte Carlo code in rust
Documentation

vegas

Crates.io Build Status Documentation DOI

Introduction

This is an experimental implementation of an atomistic simulation package for magnetic systems. vegas's main goal is to determine how performant is the rust language for this kind of application.

Installation

To install vegas you need to have the rust installed. Then, you can install vegas by running the following command:

cargo install vegas

If you want to install vegas as a library, you can add it via cargo:

cargo add vegas

Features

As a library

  • Statistical metrics accumulators.
  • Static dispatching of compund Hamiltonians.
  • Pre-defined energy components: Gauge, Exchange, Anisotropy, Zeeman.
  • Powerful error handling via the thiserror crate.
  • Flexible instrumentation system, using dynamic dispatching.
  • Support for different integration algorithms such as Metropolis.
  • Parquet input output support via the parquet crate.
  • Pre-defined programs: Relax, CoolDown, HysteresisLoop.

As a command line tool

You can use the toml input file format to run simulations. An example of input file is given below:

# Model definition can be Ising or Heisenberg
model = "Ising"

# You can create unit cells of different lattice types.
[sample.unitcell]
name = "sc"

# You can expand your unit cell to create larger samples.
[sample.size]
x = 10
y = 10
z = 1

# You can set periodic boundary conditions in each direction.
[sample.pbc]
x = true
y = true
z = false


# You can control the steps of the simulation.
[[steps]]
program = "Relax"
steps = 1000
temperature = 4.0

[[steps]]
program = "CoolDown"
max_temperature = 4.0
min_temperature = 0.1
cool_rate = 0.1
relax = 1000
steps = 20000

# You can define outputs to be written during the simulation.
[output]
raw = "./output.parquet"

[output.state]
path = "./state.parquet"
frequency = 1000

You can run the simulation by executing the following command:

vegas run metropolis input.toml

There's a similar input for the Wolff algorithm, you can run with the following command:

vegas run wolff input.toml

Contributing

Contributions are welcome! Please open an issue or submit a pull request on GitHub. There are currently some missing features that would benefit the package, such as:

  • Custom exchange interaction values (so far we only support 1.0).
  • More Hamiltonian terms (Dzyaloshinskii-Moriya, Dipolar, etc).
  • More integration algorithms (Wolff, Swendsen-Wang, etc).