Installation

From PyPI

The easiest way to install torch-dxdt is via pip:

pip install torch-dxdt

From Source

To install the latest development version:

git clone https://github.com/mstoelzle/torch-dxdt.git
cd torch-dxdt
pip install -e .

Development Installation

For development, install with all optional dependencies:

pip install -e ".[dev]"

This includes:

  • Testing dependencies (pytest, derivative)

  • Documentation dependencies (sphinx, sphinx-rtd-theme)

  • Code quality tools (ruff, mypy)

Requirements

  • Python >= 3.9

  • PyTorch >= 1.10.0

  • NumPy >= 1.20.0

  • SciPy >= 1.7.0

Conda Environment

You can also create a dedicated conda environment:

conda create -n torch-dxdt python=3.13 -y
conda activate torch-dxdt
pip install torch-dxdt

Verifying Installation

To verify the installation:

import torch_dxdt
print(torch_dxdt.__version__)
print(torch_dxdt.available_methods())