qdiffusivity 0.1.0

Quantile-based estimation of local diffusivities in molecular dynamics simulations of nanoconfined liquids

qdiffusivity

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Quantile-based estimation of local diffusivities in molecular dynamics simulations of nanoconfined liquids

qdiffusivity is bound by a Code of Conduct.

Installation

To build qdiffusivity 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 qdiffusivity
conda activate qdiffusivity

Install the development and documentation dependencies:

conda env update --name qdiffusivity --file devtools/conda-envs/test_env.yaml
conda env update --name qdiffusivity --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

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 qdiffusivity source code is hosted at https://github.com/srtee/qdiffusivity and is available under the MIT License (see the file LICENSE).

Copyright (c) 2026, Shern Ren Tee

Acknowledgements

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