Installation

MDEntropy is written in Python, and can be installed with standard Python machinery; although, we highly recommend using an Anaconda Python distribution.

Release Version

With Anaconda, installation is as easy as:

$ conda install -c omnia mdentropy

You can also install mdentropy with pip:

$ pip install mdentropy

Alternatively, you can install directly our GitHub repository.:

$ git clone https://github.com/msmbuilder/mdentropy.git
$ cd mdentropy && git checkout v0.3.0
$ python setup.py install

Development Version

To grab the latest version from github, run:

$ pip install git+git://github.com/pandegroup/mdentropy.git

Or clone the repo yourself and run setup.py:

$ git clone https://github.com/pandegroup/mdentropy.git
$ cd mdentropy && python setup.py install

Dependencies

  • python>=3.4
  • numpy>=1.10.4
  • scipy>=0.17.0
  • scikit-learn>=0.17.0
  • msmbuilder>=3.5.0
  • nose (optional, for testing)

You can grab most of them with conda.

$ conda install -c omnia scipy numpy scikit-learn msmbuilder nose