A plugin to run the WExplore algorithm in the WESTPA toolkit.
To install the WExplore module for WESTPA on your machine, clone the git repository:
git clone https://github.com/ADicksonLab/WESTPA-WExplore.git
change to the newly created WESTPA-WExplore directory:
cd WESTPA-WExplore/
and run setup.py:
python setup.py install
If you want to run the RingPotential example, this requires an additional step:
cd examples/RingPotential
python setup.py build_ext --inplace
To run the examples, edit the env.sh files in the corresponding directories (e.g. examples/RingPotential or examples/kcrownether) to include the necessary paths to python, WESTPA, and the WESTPA-WExplore plugin.
WESTPA should already be installed on your system, see this page for installation instructions.
This work was done almost entirely by Josh Adelman (@synapticarbors) and Audrey Pratt (@ajoshpratt).