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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.
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.
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
The latest release of waterdynamics is available on PyPI and can be installed with:
pip install waterdynamics
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]"
The waterdynamics source code is hosted at https://github.com/MDAnalysis/waterdynamics and is available under the Lesser GNU General Public License, version 2.1 or later (see the file LICENSE).
Copyright (c) 2023, MDAnalysis
Project based on the MDAnalysis Cookiecutter version 0.1. Please cite MDAnalysis when using waterdynamics in published work.