Installation#

Clone the repository from the GitHub repository:

git clone https://github.com/dftd3/tad-dftd3
cd tad-dftd3

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.yml
mamba activate torch

Install this project with pip in the environment

pip install .

Add the option -e for installing in development mode.

The following dependencies are required

You can check your installation by running the test suite with

pytest tests/ --pyargs tad_dftd3 --doctest-modules