waterdynamics

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Analysis of water dynamics in molecular dynamics trajectories and water interactions with other molecules. Documentation for waterdynamics can be found at https://mdanalysis.org/waterdynamics.

waterdynamics is bound by a Code of Conduct.

Installation

To build waterdynamics from source, we highly recommend using virtual environments. If possible, we strongly recommend that you use Anaconda as your package manager. Below we provide instructions both for conda and for pip.

With conda

Ensure that you have conda installed.

Create a virtual environment and activate it:

conda create --name waterdynamics
conda activate waterdynamics

Install the development and documentation dependencies:

conda env update --name waterdynamics --file devtools/conda-envs/test_env.yaml
conda env update --name waterdynamics --file docs/requirements.yaml

Build this package from source:

pip install -e .

If you want to update your dependencies (which can be risky!), run:

conda update --all

And when you are finished, you can exit the virtual environment with:

conda deactivate

With pip

Install from PyPI

The latest release of waterdynamics is available on PyPI and can be installed with:

pip install waterdynamics

Install from source

To build the package from source, run:

pip install .

If you want to create a development environment, install the dependencies required for tests and docs with:

pip install ".[test,doc]"

Copyright

The waterdynamics source code is hosted at https://github.com/MDAnalysis/waterdynamics and is available under the GNU General Public License, version 2 (see the file LICENSE).

Copyright (c) 2023, MDAnalysis

Acknowledgements

Project based on the MDAnalysis Cookiecutter version 0.1. Please cite MDAnalysis when using waterdynamics in published work.