MDAnalysisTests

The MDAnalysisTests package contains the UnitTests that are used to check that MDAnalysis is performing to specifications. The package also contains real-life data files that we use to run many of the tests.

These tests are a very important part of MDAnalysis because by running them we can ensure that enhancements or bug fixes do not introduce new problems. Having a large test suite (more than 400 tests at the moment and growing) is a strength of MDAnalysis.

In order to run the UnitTests, MDAnalysisTests must be installed together with MDAnalysis itself. Although it is not required, any user who relies on the output from MDAnalysis for their own research is strongly encouraged to install MDAnalysisTests and run the UnitTests in order to check that the installation was successful. This is particularly important when using development versions from the git source repository because these snapshots typically contain new features and code that is less well tested.

Availability and installation

1. You can always download the latest release from the Download page. Make sure to pick the same release number as the version of MDAnalysis that you have installed. Then unpack and install with the usual Python commands:
   

   curl -O MDAnalysisTests-0.7.5.tar.gz    # download from the commandline
   
   tar -zxvf MDAnalysisTests-0.7.5.tar.gz  # unpack
   
   cd MDAnalysisTests-0.7.5
   
   python setup.py install                 # (add options to install as needed...)
   
   

2. Alternatively, use easy_install -U (or pip install) for a direct installation from web:
   

   easy_install -U http://mdanalysis.googlecode.com/files/MDAnalysisTests-0.7.5.tar.gz
   
   

   Note that MDAnalysisTests contains MDAnalysis of the same release number as a dependency. This means that MDAnalysisTests 0.7.5 will try to automatically also install MDAnalysis 0.7.5.
   
3. Finally, the most convenient approach is to simply install MDAnalysisTests from PyPI:
   

   easy_install -U MDAnalysisTests
   
   

   or if you prefer pip:
   

   pip install MDAnalysisTests
   
   

Running the tests

See UnitTests.