Metadata-Version: 2.4
Name: qdiffusivity
Version: 0.2.1
Summary: Quantile-based estimation of local diffusivities in molecular dynamics simulations of nanoconfined liquids
Author-email: Shern Ren Tee <shernren@gmail.com>
Maintainer-email: Shern Ren Tee <shernren@gmail.com>
License-Expression: MIT
Keywords: molecular simulations
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE
License-File: AUTHORS.md
Requires-Dist: MDAnalysis>=2.0.0
Provides-Extra: test
Requires-Dist: pytest>=6.0; extra == "test"
Requires-Dist: pytest-xdist>=2.5; extra == "test"
Requires-Dist: pytest-cov>=3.0; extra == "test"
Provides-Extra: doc
Requires-Dist: sphinx; extra == "doc"
Requires-Dist: sphinx_rtd_theme; extra == "doc"
Dynamic: license-file

qdiffusivity
==============================
[//]: # (Badges)

| **Latest release** | [![Last release tag][badge_release]][url_latest_release] ![GitHub commits since latest release (by date) for a branch][badge_commits_since]  [![Documentation Status][badge_docs]][url_docs]|
| :----------------- | :------- |
| **Status**         | [![GH Actions Status][badge_actions]][url_actions] [![codecov][badge_codecov]][url_codecov] |
| **Community**      | [![License: MIT License][badge_license]][url_license]  [![Powered by MDAnalysis][badge_mda]][url_mda]|

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[url_license]: https://opensource.org/licenses/MIT
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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](https://github.com/srtee/qdiffusivity/blob/main/CODE_OF_CONDUCT.md).

### Installation

To build qdiffusivity from source,
we highly recommend using virtual environments.
If possible, we strongly recommend that you use
[Anaconda](https://docs.conda.io/en/latest/) as your package manager.
Below we provide instructions both for `conda` and
for `pip`.

#### With conda

Ensure that you have [conda](https://docs.conda.io/projects/conda/en/latest/user-guide/install/index.html) 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](https://opensource.org/licenses/MIT) (see the file [LICENSE](https://github.com/srtee/qdiffusivity/blob/main/LICENSE)).

Copyright (c) 2026, Shern Ren Tee


#### Acknowledgements
 
Project based on the 
[MDAnalysis Cookiecutter](https://github.com/MDAnalysis/cookiecutter-mda) version 0.1.
Please cite [MDAnalysis](https://github.com/MDAnalysis/mdanalysis#citation) when using qdiffusivity in published work.
