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ParticlesMC is a Julia package for performing atomic and molecular Monte Carlo simulations. It is designed to be efficient and user-friendly, making it suitable for both research and educational purposes. Built on top of the <ahref="https://github.com/TheDisorderedOrganization/Arianna.jl"> Arianna </a> module, it leverages Arianna’s Monte Carlo framework.
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## Overview
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With the `ParticlesMC` module you can run atomic / molecular Monte Carlo simulations. It is built on top of the `Arianna` module.
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## Features
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-**Flexible execution**: Simulations can be run from standalone scripts or through a command-line interface (CLI), enabling easy integration into workflows.
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-**Interaction potentials**: Supports a broad range of interatomic and intermolecular interaction potentials.
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-**Monte Carlo moves**: Implements state-of-the-art Monte Carlo moves for both atomic and molecular simulations.
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-**Computational efficiency**: Designed with performance in mind to enable fast simulations.
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-**Arianna framework integration**: Leverages the [Arianna](https://github.com/TheDisorderedOrganization/Arianna.jl) Monte Carlo framework, benefiting from advanced techniques such as Policy-Guided Monte Carlo (PGMC) and parallel tempering (soon).
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## Installation
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Write code
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### Requirements
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- Julia version 1.9 or higher
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### Installing ParticlesMC
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After the 1st release, you will be able to install ParticlesMC using the Julia package manager in one of two ways:
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1. Using the package mode (press `]` in the Julia REPL):
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```julia
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add ParticlesMC
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```
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2. Using the Pkg API:
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```julia
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using Pkg
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Pkg.add("ParticlesMC")
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```
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### Building ParticlesMC
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I you want to build `ParticlesMC`, enter the package mode (press `]` in the Julia REPL) and type:
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```julia
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build
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```
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This will build the `particlesmc` executable at `~/.julia/bin` (please add this path to your PATH).
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## Usage
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```julia
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```
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## Contributing
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We welcome contributions from the community. If you have a new feature to add, please fork the repository, make your changes, and submit a pull request.
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We welcome contributions from the community. If you have a new system or feature to add, please fork the repository, make your changes, and submit a pull request.
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## Citing
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If you use Arianna in your research, please cite it! You can find the citation information in the [CITATION](https://github.com/TheDisorderedOrganization/ParticlesMC/blob/main/CITATION.bib) file or directly through GitHub's "Cite this repository" button.
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## License
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This project is licensed under the GNU General Public License v3.0. License. See the [LICENSE](LICENSE) file for details.
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This project is licensed under the GNU General Public License v3.0. License. See the [LICENSE](https://github.com/TheDisorderedOrganization/ParticlesMC/blob/main/LICENSE) file for details.
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