MoleKing 1.6.0

A pybind11-powered toolkit that brings theoretical chemistry constructs (molecules, atoms, Gaussian/Psi4 IO) into 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 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.

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Requirements:

• C++11 or greater.
• Cmake 3.18 or greater;
• libEingen;
• pybind11;
• PIP10 or greater

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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 . 

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Please feel free to report any issues or suggestions to [e-mail] or [e-mail]