Installation¶

Platforms¶

Mac and Linux. Windows only has limited OpenMM support. (Not recommended)

Install with Conda¶

We recommend using conda to install OpenPathSampling. conda is a python package manager built for scientific python. Unlike easy_install or pip, it handles binaries and binary dependencies, which are critical for most scientific workflows. If you’re a conda user, you can install OpenPathSampling by adding the omnia channel.

To install the most recent release of OpenPathSampling with conda, use the following commands

$ conda config --add channels omnia
$ conda install openpathsampling

If you want the cutting edge of what OpenPathSampling can do, you can install the development version using conda install openpathsampling-dev. (Also, if you’re reading this prior to the first official release.)

Note

conda will automatically install all of the tricky dependencies from binary packages automatically! This includes pytables / numpy / scipy! The easiest way to get conda is with the Anaconda python distribution.

Install from Source¶

Clone the source code repository from github:

$ git clone git://github.com/openpathsampling/openpathsampling.git

Then, in the directory containing the source code, you can install it with

$ python setup.py install

You will have to manually install the requirements and dependencies.

Dependencies¶

To use OpenPathSampling, the following libraries and software will need to be installed. (TODO: this list is partial)

Linux, Mac OS X or Windows operating system

We develop mainly on 64-bit Linux and Mac machines. Windows is not well supported.

Python >= 2.7

The development package (python-dev or python-devel on most Linux distributions) is recommended.

NumPy >= 1.8.0

Numpy is the base package for numerical computing in python.

Optional packages:

IPython >= 3.0.0

Used for the examples and tutorials. Is optional, but highly recommended.

Testing Your Installation¶

Running the tests is a great way to verify that everything is working. The test suite uses nose, which you can pick up via conda if you don’t already have it.

conda install nose

From the source directory openpathsampling/tests, you can run the tests by typing nosetests on the command line.