Installation

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

  1. Create a pip/anaconda environment for enspara. For anaconda,
conda create --name enspara

or with pip,

python3 -m pip install --user virtualenv
python3 -m venv enspara
source enspara/bin/activate
  1. Install enspara’s build-time dependencies:
pip install mdtraj cython

or, if you prefer anaconda,

conda install mdtraj cython
  1. Use pip to clone and install enspara:
pip install git+https://github.com/bowman-lab/enspara
  1. If you need MPI support, you can pip install mpi4py as well:
pip install mpi4py

Developing

To install enspara for development

  1. Set up a virtual/anaconda environment, for example,
python3 -m pip install --user virtualenv
python3 -m venv enspara
source enspara/bin/activate
  1. Clone the git repository,
git clone https://github.com/bowman-lab/enspara
  1. Install build-time dependecies,
pip install mdtraj cython
  1. Build and install enspara in development mode
cd enspara && pip install -e .[dev]