Install MDAnalysis,
pandas and their dependencies, using
your preferred method such as using conda
conda install mdanalysis mdanalysistests pandas
or pip:
pip install pandas
pip install mdanalysis mdanalysistests
Install propkatraj from PyPi:
propkatraj with
pip install propkatraj
which will install all additional dependencies such as PROPKA 3.
Install from source with:
git clone https://github.com/Becksteinlab/propkatraj.git
cd propkatraj
pip install .
Use the --user flag for pip to install among your local user packages.
Regression tests are provided under propkatraj/tests.
To run these you will need access to the
pytest package. This can be
installed either using pip or conda.
You can run the tests in the following way:
pytest -v --disable-pytest-warnings propkatraj/tests