Installation

pip

tad-multicharge can easily be installed with pip.

pip install tad-multicharge

conda

tad-multicharge is also available from conda.

conda install tad-multicharge

From source

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

git clone https://github.com/tad-mctc/tad-multicharge
cd tad-multicharge

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

Install this project with pip in the environment

pip install .

The following dependencies are required

• numpy

• tad-mctc

• 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 for installing in development mode, and add [dev] for the development dependencies

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