Installation#
pip#
tad-dftd3 can easily be installed with pip.
pip install tad-dftd3
conda#
tad-dftd3 is also available from conda.
conda install tad-dftd3
From source#
This project is hosted on GitHub at dftd3/tad-dftd3. Obtain the source by cloning the repository with
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 .
The following dependencies are required