enspara
MSMs at Scale
Reference
If you use enspara
for published research, please cite us:
Porter, J.R., Zimmerman, M.I. and Bowman, G.R., 2019. Enspara: Modeling molecular ensembles with scalable data structures and parallel computing. The Journal of chemical physics, 150(4), p.044108.
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.