Installation

Obtain the source code from GitHub at grimme-lab/dxtb by cloning the repository with

git clone https://github.com/grimme-lab/dxtb
cd dxtb

We recommend using a conda environment to install the package. You can setup the environment manager using a mambaforge installer. Install the required dependencies from the conda-forge channel.

mamba env create -n torch -f environment.yaml
mamba activate torch

For development, additionally install the development tools in your environment, and use the -e option to install the package in editable mode.

pip install -e .[dev]

The pre-commit hooks are initialized by running the following command in the root of the repository.

pre-commit install