Installation

Using pip

The latest release version of propkatraj can be installed using pip and requires a Python version of 3.10 or later.

pip install propkatraj

From source

propkatraj can also be installed from source:

git clone https://github.com/Becksteinlab/propkatraj.git
cd propkatraj
pip install .

If installing this way, it is recommended to run the included tests.

Tests

After installing the base package, running tests require the additional installation of the MDAnalysisTests and pytest packages. These can be installed with either pip or conda.

# with pip
pip install MDAnalysisTests pytest

# with conda
conda install MDAnalysisTests pytest

To run the tests, in the source root:

pytest -v propkatraj/tests