installation

conda-forge (recommended)

The conda package manager is recommended for scientists wanting access to Python tools. If you're just getting started with Python, we recommend miniconda.

https://docs.conda.io/en/latest/miniconda.html

Once conda is installed on your machine, you can install auto-rxn. On a Windows machine, use Anaconda Prompt for these commands.

$ conda config --add channels conda-forge
$ conda install auto_rxn

If you installed a previous version of auto-rxn using conda, you can update using the following command.

$ conda update auto_rxn

PyPI

Auto-rxn is also avaliable from Python's default package manager, pip.

$ python -m pip install auto_rxn

If you installed a previous version of auto-rxn from PyPI, you can update using the following command.

$ python -m pip install -U auto_rxn