rafwiewiora/enspara

Modeling molecular ensembles with scalable data structures and parallel computing

enspara

MSMs at Scale

Installation

Installation is documented here.

Building the docs

Enspara uses sphinx for documentation. They're a bit of a work in progress, but most of the most important stuff is documented already.

cd docs
make html

Running the tests

Enspara uses nosetests as a test discovery and running tool. To run the tests, you should first make sure you have the development dependencies installed then, from the enspara directory, run:

nosetests enspara

If you want to run the MPI tests, you can run

mpiexec -n 2 nosetests enspara -a mpi

where -a mpi asks nose to run only the tests that are MPI tests.