Installation

pFLEX is developed and tested with Python 3.10. We recommend installing it in a dedicated Python 3.10 environment to keep the package and its scientific Python dependencies separate from other projects.

Create an Environment

conda create -n p310 python=3.10
conda activate p310
pip install uv

Install from PyPI

uv pip install pflex

or:

pip install pflex

Install for Local Development

git clone https://github.com/tyasird/pFLEX.git
cd pFLEX
uv pip install -e .