Installation

Mdevaluate itself is a pure Python package and can be imported directly from the source directory, if needed. The Gromacs dependency pygmx has to be installed into the Python distribution, since parts are compiled with Cython.

Requirements

The package depends on some python packages that can all be installed via pip or conda:

  • Python 3.5 (or higher)
  • NumPy
  • SciPy

Install pygmx & mdevaluate

To instal pygmx, first get the source from its repository, https://github.com/mdevaluate/pygmx. Installation instructions are given in the respective readme file. Two steps have to be performed:

  1. Install Gromacs 2016
  2. Install pygmx

When this requirement is met, installing mdevaluate simply means getting the source code from the repository and running

python setup.py install

form within the source directory.

Running Tests

Some tests are included with the source that can be used too test the installation. The testsuite requires pytest. To run the test simply execute

pytest

in the source directory.