Installation Guide

Installation Guide#

This guide will help you install DPNEGF, a Python package that integrates the Deep Learning Tight-Binding (DeePTB) approach with the Non-Equilibrium Green’s Function (NEGF) method.

Prerequisites#

Before installing DPNEGF, ensure you have the following prerequisites:

Installation Methods#

From Source#

We recommend installing DPNEGF within a dedicated virtual environment to manage dependencies effectively. Ensure that both DPNEGF and DeePTB are installed in the same environment for compatibility.

  1. Clone the repository:

    git clone https://github.com/DeePTB-Lab/dpnegf.git

  2. Navigate to the root directory and install DPNEGF:

    cd dpnegf
pip install .

Additional Tips#

  • Keep your DPNEGF installation up-to-date by pulling the latest changes from the repository and re-installing.

  • If you encounter any issues during installation, consult the DPNEGF documentation or seek help from the community.

Contributing#

We welcome contributions to DeePTB. If you are interested in contributing, please read our contributing guidelines.

License#

DPNEGF is open-source software released under the LGPL-3.0 provided in the repository.

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