OpenPathSampling currently only works on Mac and Linux. It is tested against Python 2.7, 3.6, and 3.7, although there may be some corners of the code that aren’t Python 3-compatible yet.
As of OpenPathSampling 1.1, OpenMM will no longer be automatically
installed when you install OPS. However, the OpenMM engine will be
immediately available if you install OpenMM yourself. See the
OpenMM installation instructions
for a detailed guide, but
conda install -c conda-forge -c omnia
openmm will work for most people. (COMING SOON: details on OPS
integrations with other tools.)
Standard Install with Conda¶
We recommend using
conda to install OpenPathSampling. conda is a Python package manager built for
scientific Python, and which handles binary dependencies seamlessly. If you
don’t want the full
conda installation, the
provides much of the convenience of
conda with a smaller footprint.
OpenPathSampling is part of the
conda-forge channel in
install the most recent release of OpenPathSampling with conda, use the
$ conda install -c conda-forge openpathsampling
With that, you should be ready to use OPS!
Developer Install with Conda¶
To install a developer version of OPS (using
conda), change to a
directory where you want to OPS code (i.e., if you want the OPS git
directory/openpathsampling/, change to
Then download the
conda_ops_dev_install.sh and run it
$ curl -OLk https://raw.githubusercontent.com/openpathsampling/openpathsampling/master/devtools/conda_ops_dev_install.sh $ bash conda_ops_dev_install.sh
At this point, any changes to the code in that download of the OPS directory will be live in your Python installation. You can use experimental code from other forks by adding the fork as a remote and checking out a branch. You can combine changes from multiple users by merging them into a branch in your local version of the repository.
Additional functionality of the
conda_ops_dev_install.sh script is
described in Quick bugfix/developer installation.
If you don’t want to use
conda, you will have to manually obtain the
dependencies, which you can see listed under
setup.py. Then you can install from our GitHub repository.
Clone the source code repository from GitHub:
$ git clone https://github.com/openpathsampling/openpathsampling.git
Then, in the directory containing the source code, you can install it with
$ python setup.py install
Or, for a developer install
$ python setup.py develop
Testing Your Installation¶
Running the tests is a great way to verify that everything is working. The
test suite uses pytest and, for legacy reasons, also
requires the nose package. You can pick these up via
conda if you don’t already have them.
$ conda install pytest nose
From the source directory
openpathsampling/tests, you can run the tests
py.test on the command line. The test suite includes over 900
individual tests, and runs in around 2-3 minutes.