Installation

Installing via Conda/Mamba

The recommended way to install DESCENT is via Mamba or Conda:

$ mamba create -n descent -c conda-forge descent
$ mamba activate descent

If you don’t have Mamba installed, you can use Conda instead:

$ conda create -n descent -c conda-forge descent
$ conda activate descent

DESCENT can also be installed using Pixi, a modern package manager for Python and other languages. The repository includes a pixi.toml file:

$ pixi install
$ pixi shell

To install DESCENT from source for development purposes:

$ git clone https://github.com/openforcefield/descent.git
$ cd descent
$ pip install -e .

For development, you may want to install additional dependencies:

$ pip install -e ".[dev,test,docs]"

DESCENT requires:

Optional dependencies:

DESCENT is pure Python and should work on any platform that supports its dependencies. Development and testing primarily occurs on:

To verify that DESCENT is installed correctly, run:

import descent
print(descent.__version__)

Or run the test suite:

$ pytest descent/tests/

If you encounter issues during installation:

Import errors: Ensure all dependencies are installed in the same environment
OpenFF Toolkit issues: Make sure you have RDKit or OpenEye toolkit installed
PyTorch issues: Verify PyTorch is properly installed for your system

For additional help, please open an issue on GitHub.