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