Installation

Production versions of polyply are distributed via PyPI, and development versions can be installed from GitHub directly. Installation with Conda is possible as well, although not extensively tested. We recommend installing polyply in a virtual environment to prevent unexpected updates of dependencies or clashes with existing ones.

Prerequisites and dependencies

Polyply requires Python version 3.6 or greater, and depends on the following libraries, with versions as indicated:

Name	Version
numpy	>= 1.18.1
vermouth	>= 0.7.1
networkx	~=2.0
scipy	>= 1.5.4
pbr
decorator	4.4.2
tqdm	>= 4.43.0
numba (optional)	>= 0.51.2

Quick start

Install polyply from PyPI using:

pip install polyply

Alternatively, install it from GitHub using:

pip install git+https://github.com/marrink-lab/polyply_1.0.git#polyply_1.0

Install in a virtual environment with numba

First create a virtual environment:

python3 -m venv polyply-env

Next activate the environment on Unix or macOS using:

source polyply-env/bin/activate

Or on Windows:

polyply-env\Scripts\activate.bat

Next install numba:

pip install numba

And finally install polyply:

pip install polyply

Tip

Installing numba alongside polyply gives significant speed-ups during coordinate generation.