Installation

Enspara can be installed from our github repository in the following way:

  1. Confirm Anaconda is installed on local machine and create/activate environment.
  2. Clone enspara from github to local machine:
git clone https://github.com/bowman-lab/enspara
  1. Install compiled dependecies of enspara (one frequently runs into problems compiling these locally via pip, but if you prefer you can just run setup.py and pip will try to download an compile these packages):
conda install -c conda-forge mdtraj=1.8.0
conda install numpy==1.14
conda install cython
conda install mpi4py -c conda-forge
  1. Enter enspara from home directory and:
python setup.py install

If setup failed, conda install necessary packages and rerun setup command.

  1. Check that you’ve been successful:
cd && python -c 'import enspara'