Installation

Installing via conda

The simplest way to install perses is via the conda package manager. Packages are provided on the conda-forge Anaconda Cloud channel for Linux, OS X, and Win platforms. The perses Anaconda Cloud page has useful instructions and download statistics.

If you are using the anaconda scientific Python distribution, you already have the conda package manager installed. If not, the quickest way to get started is to install the miniconda distribution, a lightweight minimal installation of Anaconda Python.

Release build

You can install the latest stable release build of perses via the conda package with

$ conda config --add channels conda-forge openeye
$ conda install perses openeye-toolkits

This version is recommended for all users not actively developing new algorithms for alchemical free energy calculations.

Note

conda will automatically dependencies from binary packages automatically, including difficult-to-install packages such as OpenMM, numpy, and scipy. This is really the easiest way to get started.

Upgrading your installation

To update an earlier conda installation of perses to the latest release version, you can use conda update:

$ conda update perses