Installation

To install from pip:

pip install wepy

To install the optional, but likely desired feature – OpenMM – see the documentation for installing the version and build you want. For simply trying things out on a local machine running this should get you started:

conda install -c conda-forge openmm

If this doesn’t work for some platform consult the OpenMM documentation.

There are some optional features you can install as well using the “extras” spec in pip. The base package aims to be very easy to install but lacks a lot of functionality that makes wepy useful for molecular dynamics. Currently, these are:

md

extra packages for molecular dynamics

distributed

extra packages to allow for distributed analysis

prometheus

for monitoring simulations via Prometheus

all

installs all extras

Check the setup.py file under extras_requirements for the full listing.

pip install wepy[md]

You can always install from git as well for the latest:

pip install git+https://github.com/ADicksonLab/wepy.git

If installation went alright you should have this command line interface for working with orchestration available:

wepy --help