Installation
============

To install from pip:

.. code:: bash

   pip install wepy

To install the optional, but likely desired feature – OpenMM – see the
`documentation <http://docs.openmm.org/latest/userguide/application.html#installing-openmm>`__
for installing the version and build you want. For simply trying things
out on a local machine running this should get you started:

.. code:: bash

   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 <https://prometheus.io>`__
all
   installs all extras

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

.. code:: bash

   pip install wepy[md]

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

.. code:: bash

   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:

.. code:: bash

   wepy --help