Installation

PyPI

tad-dftd3 can easily be installed with pip.

pip 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

For development, install the following additional dependencies

mamba install black coverage covdefaults mypy pre-commit pylint pytest tox

Install this project with pip in the environment

pip install .

Add the option -e for installing in development mode.

The following dependencies are required

• numpy

• torch

• pytest (tests only)

You can check your installation by running the test suite with pytest

pytest tests/ --pyargs tad_dftd3

or tox for testing multiple Python versions

tox