Metadata-Version: 2.4
Name: oncapintada
Version: 25.11.8
Summary: Onça-pintada is a python package designed for the analysis and simulation of atomic configurations in materials science.
Project-URL: Homepage, https://github.com/seixasgroup/oncapintada
Author-email: Leandro Seixas <leandro.seixas@proton.me>
License: MIT License
        
        Copyright (c) 2025 Leandro Seixas Rocha
        
        Permission is hereby granted, free of charge, to any person obtaining a copy
        of this software and associated documentation files (the "Software"), to deal
        in the Software without restriction, including without limitation the rights
        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
        copies of the Software, and to permit persons to whom the Software is
        furnished to do so, subject to the following conditions:
        
        The above copyright notice and this permission notice shall be included in all
        copies or substantial portions of the Software.
        
        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
        AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
        LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
        SOFTWARE.
License-File: LICENSE
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.10
Requires-Dist: ase
Requires-Dist: matplotlib
Requires-Dist: numpy
Requires-Dist: pandas
Requires-Dist: pytest
Requires-Dist: pyyaml
Requires-Dist: scipy
Requires-Dist: torch
Description-Content-Type: text/markdown

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<a href="https://github.com/seixasgroup/oncapintada" target="_blank" rel="noopener noreferrer">
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    <source srcset="https://raw.githubusercontent.com/seixasgroup/oncapintada/refs/heads/main/logo/logo_yellow_dark.png" media="(prefers-color-scheme: dark)">
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    <img src="https://raw.githubusercontent.com/seixasgroup/oncapintada/refs/heads/main/logo/logo_yellow_light.png" alt="Onça-pintada logo" style="height: auto; width: auto; max-height: 200px;">
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</a>
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[![License: MIT](https://img.shields.io/github/license/seixasgroup/oncapintada?color=green&style=for-the-badge)](LICENSE)    [![PyPI](https://img.shields.io/pypi/v/oncapintada?color=red&style=for-the-badge)](https://pypi.org/project/oncapintada/)

# Onça-pintada

Onça-pintada (pronounced as OHN-sah peen-TAH-dah) is a python package designed for the analysis and simulation of atomic configurations in materials science. It provides tools to calculate Short-Range Order (SRO) parameters, generate Special Quasirandom Structures (SQS), and perform Monte Carlo Markov Chain (MCMC) simulations for various materials.

* Markov Chain Monte Carlo (MCMC) simulation framework
  - Chemical Swap MCMC
  - Basin Hopping simulation
  - Molecular Dynamics Monte Carmo (MDMC) simulation
* Special Quasirandom Structure (SQS) calculation
  - Random structure generator
  - SQS MCMC generator


# Installation

## From Pip
The easiest way to install Onça-pintada is with pip:

```python
pip install oncapintada
```

# Getting started

# License

This is an open source code under [MIT License](LICENSE).

