Installation

Conda environment

Create and activate a conda environment:

conda create --name pensa python=3.9 numpy==1.22 scipy==1.9 pandas==1.4 matplotlib==3.5 MDAnalysis==2.2 cython biotite -c conda-forge -c conda-forge
conda activate pensa

If you want to use PENSA with Jupyter notebooks:

conda install jupyter

Option 1: Install the PENSA library from PyPI

This installs the latest released version.

Within the environment created above, execute:

pip install pensa

To use the example scripts or tutorial folder, you’ll have to download them from the repository.

Option 2: Create editable installation from source

This installs the latest version from the repository, which might not yet be officially released.

Within the environment created above, execute:

git clone https://github.com/drorlab/pensa.git
cd pensa
pip install -e .