Installation

pip

tad-dftd4 can easily be installed with pip.

pip install tad-dftd4

conda

tad-dftd4 is also available from conda.

conda install tad-dftd4

From source

This project is hosted on GitHub at dftd4/tad-dftd4. Obtain the source by cloning the repository with

git clone https://github.com/dftd4/tad-dftd4
cd tad-dftd4

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

The following dependencies are required

• numpy

• tad-mctc

• tad-multicharge

• torch

• pytest (tests only)

Development

For development, additionally install the following tools in your environment.

mamba install black covdefaults mypy pre-commit pylint pytest pytest-cov pytest-xdist tox
pip install pytest-random-order

With pip, add the option -e and the development dependencies for installing in development 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

For testing all Python environments, simply run tox.

tox

Note that this randomizes the order of tests but skips “large” tests. To modify this behavior, tox has to skip the optional _posargs_.

tox -- test