Metadata-Version: 2.1
Name: nara-fa
Version: 1.0.0
Home-page: https://github.com/materials-theory/nara
Author: Giyeok Lee
Author-email: giyeok.lee@sydney.edu.au
License: MIT
Keywords: Firefly-Algorithm GNN DFT ASE Global-Optimization
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Description-Content-Type: text/markdown
Requires-Dist: ase
Requires-Dist: numpy
Requires-Dist: torch
Requires-Dist: e3nn
Requires-Dist: scikit-learn
Requires-Dist: scipy
Requires-Dist: spglib
Requires-Dist: llumys

<p align="center">
  <img src="./nara_logo.png" width="50%" title="NARA" alt="NARA"/>
</p>

[![DOI](https://img.shields.io/badge/DOI-10.20517%2Faiagent.2025.13-blue)](https://dx.doi.org/10.20517/aiagent.2025.13)


# NARA: Nature-inspired Algorithm for Robust Atomic structure search

***NARA*** is an atomic structure exploration framework based on the Firefly algorithm. The name ***NARA*** originates from the Korean expression nal-a (날-아), which represents the flying motion of a firefly. It has been developed as a companion package to ***LLUMYS***, a machine learning interatomic potential that provides the "light" of the firefly.

## Prerequisites

- llumys
- Python ≥ 3.10
- ASE ≥ 3.26.0

> Earlier versions are compatible, but 3.26.0 or later is recommended because optimizer.irun now explicitly includes gradient evaluation/log
> 
- scikit-learn
- scipy
- spglib
- e3nn
- pytorch ≥ 2.4

> Please follow the installation guide on the official [PyTorch website](https://pytorch.org/get-started/locally/)
> 
- (optional) openequivariance, GCC≥9

> For additional GPU acceleration. Requires installation of the matching CUDA toolkit for your PyTorch and CUDA driver versions.
> 
