tad-dftd3 can easily be installed with
pip install tad-dftd3
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
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
You can check your installation by running the test suite with pytest
pytest tests/ --pyargs tad_dftd3
or tox for testing multiple Python versions