Metadata-Version: 2.4
Name: MoleKing
Version: 1.6.0
Summary: A pybind11-powered toolkit that brings theoretical chemistry constructs (molecules, atoms, Gaussian/Psi4 IO) into Python.
Author: LEEDMOL Research Group
Author-email: LEEDMOL Research Group <mateus_barbosa@ufg.br>
License: MIT License
        
        Copyright (c) 2022 Mateus Rodrigues Barbosa
        
        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.
        
Keywords: chemistry,pybind11,gaussian,psi4,molecules
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: C++
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Operating System :: OS Independent
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE.txt
Provides-Extra: test
Requires-Dist: pytest>=6.0; extra == "test"
Dynamic: author
Dynamic: license-file
Dynamic: requires-python

# This is a working in progress at LEEDMOL-UFG under manitence of Mateus Rodrigues Barbosa, Pedro Henrique F. Matias and Rafael F. Veríssimo. Refer to the latest release for a stable version.

# MoleKing: A Python Module for Theoretical Chemistry.
MoleKing is a Python module written in C++ with pybind11 Linkage under [LEEDMOL](leedmol.com) Research Group. This module contains several useful classes for those who program python scripts aimed at theoretical chemistry. This package's main goal is to introduce chemistry concepts, such as Molecules, Atoms, and Geometries, to python, making programming more intuitive and understandable to chemists. Additionally, MoleKing is capable of reading and writing inputs and outputs files for several theoretical chemistry programs.

---

# Requirements:

   <ul>
   <li> C++11 or greater.</li>
    <li>Cmake 3.18 or greater;</li>
    <li>libEingen;</li>
    <li>pybind11;</li>
    <li>PIP10 or greater</li>
    </ul>

---

# Installation:

Clone the repository 
                  	
For **python** installation 
```pip3 install ./MoleKing ``` under the main project directory;

For **Debugging** and **Testing**:

```
mkdir build
cd build
cmake ../ -DBuild_Python=OFF
cmake --build . 
```

For **python testing** and **debugging**

```
mkdir build
cd build
cmake ../ -DBuild_Python=ON
cmake --build . 
```

---

**Please feel free to report any issues or suggestions to mateus_barbosa@ufg.br or phfmatias@discente.ufg.br**

![MoleKing_Gold](https://github.com/user-attachments/assets/c25a3305-e3bd-4526-9fd3-d7b31700a1c1)



