Metadata-Version: 2.4
Name: oncapintada
Version: 26.4.21
Summary: For the investigation of alloys
Project-URL: Homepage, https://github.com/seixas-research/oncapintada
Project-URL: Documentation, https://oncapintada.readthedocs.io
Author-email: Leandro Seixas Rocha <leandro.rocha@ilum.cnpem.br>
License: MIT License
        
        Copyright (c) 2026 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
Description-Content-Type: text/markdown

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<a href="https://github.com/seixas-research/oncapintada" target="_blank" rel="noopener noreferrer">
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[![License: MIT](https://img.shields.io/github/license/seixas-research/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** is a Python package designed to compute thermodynamic properties of binary and multicomponent alloys. It enables the calculation of enthalpy, entropy, and Gibbs free energy of mixing within the subregular solution model, as well as the determination of binodal and spinodal curves for phase diagrams.

The package also supports the evaluation of cluster interactions using the quasi-chemical approximation (QCA), allowing for the description of chemical short-range order (CSRO). Additionally, it provides tools to reconstruct atomistic geometries of alloys based on short-range order metrics, facilitating subsequent calculations of their electronic properties.

# Installation

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

```python
pip install oncapintada
```

## From github

# Getting started

# License

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

