Installation Guide

Installation Guide#

This guide will help you install DeePTB, a Python package that utilizes deep learning to construct electronic tight-binding Hamiltonians.

Prerequisites#

Before installing DeePTB, ensure you have the following prerequisites:

  • Git

  • Python 3.9 to 3.12.

  • Torch 2.0.0 to 2.5.1 (PyTorch Installation).

  • ifermi (optional, for 3D fermi-surface plotting).

  • TBPLaS (optional).

Installation Methods#

From Source#

Highly recommended to install DeePTB from source to get the latest features and bug fixes.

  1. Setup Python environment:

    Using conda (recommended, python >=3.9, <=3.12 ), e.g.,

    conda create -n dptb_venv python=3.10
conda activate dptb_venv

    or using venv (make sure python >=3.9,<=3.12)

    python -m venv dptb_venv
source dptb_venv/bin/activate

  2. Clone DeePTB and Navigate to the root directory:

    git clone https://github.com/deepmodeling/DeePTB.git
cd DeePTB

  3. Install torch:

    pip install "torch>=2.0.0,<=2.5.0"

  4. Install torch-scatter (two ways):

    • Recommended: Install torch and torch-scatter using the following commands:

       python docs/auto_install_torch_scatter.py

    • Manual: Install torch and torch-scatter manually:

      pip install torch-scatter -f https://data.pyg.org/whl/torch-${version}+${CUDA}.html

      where ${version} is the version of torch, e.g., 2.5.0, and ${CUDA} is the CUDA version, e.g., cpu, cu118, cu121, cu124. See torch_scatter doc for more details.

  5. Install DeePTB:

    pip install .

From PyPi#

  1. Install PyTorch first by following the instructions on PyTorch: Get Started.

  2. Install DeePTB using pip:

    pip install dptb

Additional Tips#

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

  • If you encounter any issues during installation, consult the DeePTB 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#

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

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