Oliver Beckstein edited this page May 17, 2017 · 3 revisions

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

Simply install MDAnalysisTests from PyPI with pip:

pip install MDAnalysisTests

Running the tests

See UnitTests.

Project Information

GNU GPL v2 code license
Labels: python, molecular dynamics, analysis, DCD, CHARMM, LAMMPS, NAMD, Gromacs, computer simulation, atoms, coordinates, trajectory, XTC, Library, object-oriented
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