Installation¶
Enspara can be installed from our github repository in the following way:
- 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
- Install enspara’s build-time dependencies:
pip install mdtraj cython
or, if you prefer anaconda,
conda install mdtraj cython
- Use pip to clone and install enspara:
pip install git+https://github.com/bowman-lab/enspara
- If you need MPI support, you can pip install mpi4py as well:
pip install mpi4py
Developing¶
To install enspara for development
- Set up a virtual/anaconda environment, for example,
python3 -m pip install --user virtualenv
python3 -m venv enspara
source enspara/bin/activate
- Clone the git repository,
git clone https://github.com/bowman-lab/enspara
- Install build-time dependecies,
pip install mdtraj cython
- Build and install enspara in development mode
cd enspara && pip install -e .[dev]