molecule-potential 0.1.0

A Python package for computing molecular potential energy using a C++ backend.

Molecule Potential Energy Library

This project provides a C++ shared library for calculating the potential energy of a molecule. The library can be easily integrated into Python applications, allowing users to leverage the performance of C++ while maintaining the ease of use of Python.

Project Structure

molecule-potential
├── src
│   ├── potential_energy.cpp
│   └── potential_energy.h
├── python
│   └── module.cpp
├── setup.py
├── CMakeLists.txt
└── README.md

Installation

To install the package, you can use pip. First, ensure you have the necessary build tools and libraries installed. Then, run the following command in the root directory of the project:

pip install .

This will build the C++ shared library and install the Python bindings.

Usage

Once installed, you can use the potential energy function in your Python scripts. Here is a simple example:

import molecule_potential

# Define molecular parameters
parameters = {
    'param1': value1,
    'param2': value2,
    # Add other parameters as needed
}

# Calculate potential energy
energy = molecule_potential.calculate_potential_energy(parameters)
print(f"Potential Energy: {energy}")

Functionality

The library implements a potential energy function that calculates the energy based on various molecular parameters. The implementation is optimized for performance and can handle a wide range of molecular configurations.

Contributing

Contributions are welcome! If you have suggestions for improvements or new features, please open an issue or submit a pull request.

License

This project is licensed under the MIT License. See the LICENSE file for more details.