qdiffusivity 0.1.0__py3-none-any.whl

qdiffusivity-0.1.0.dist-info/METADATA

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+Metadata-Version: 2.4
+Name: qdiffusivity
+Version: 0.1.0
+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]|
+
+[badge_actions]: https://github.com/srtee/qdiffusivity/actions/workflows/gh-ci.yaml/badge.svg
+[badge_codecov]: https://codecov.io/gh/srtee/qdiffusivity/branch/main/graph/badge.svg
+[badge_commits_since]: https://img.shields.io/github/commits-since/srtee/qdiffusivity/latest
+[badge_docs]: https://readthedocs.org/projects/qdiffusivity/badge/?version=latest
+[badge_license]: https://img.shields.io/badge/License-MIT-yellow.svg
+[badge_mda]: https://img.shields.io/badge/powered%20by-MDAnalysis-orange.svg?logoWidth=16&logo=data:image/x-icon;base64,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
+[badge_release]: https://img.shields.io/github/release-pre/srtee/qdiffusivity.svg
+[url_actions]: https://github.com/srtee/qdiffusivity/actions?query=branch%3Amain+workflow%3Agh-ci
+[url_codecov]: https://codecov.io/gh/srtee/qdiffusivity/branch/main
+[url_docs]: https://qdiffusivity.readthedocs.io/en/latest/?badge=latest
+[url_latest_release]: https://github.com/srtee/qdiffusivity/releases
+[url_license]: https://opensource.org/licenses/MIT
+[url_mda]: https://www.mdanalysis.org
+
+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.

qdiffusivity-0.1.0.dist-info/RECORD

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qdiffusivity-0.1.0.dist-info/WHEEL

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+Wheel-Version: 1.0
+Generator: setuptools (83.0.0)
+Root-Is-Purelib: true
+Tag: py3-none-any
+

qdiffusivity-0.1.0.dist-info/licenses/AUTHORS.md

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+# Authors
+
+qdiffusivity was created by Shern Ren Tee in 2026.
+
+
+All contributing authors are listed in this file below.
+The repository history at https://github.com/srtee/qdiffusivity
+and the CHANGELOG show individual code contributions.
+
+## Chronological list of authors
+
+<!--
+The rules for this file:
+  * Authors are sorted chronologically, earliest to latest
+  * Please format it each entry as "Preferred name <GitHub username>"
+  * Your preferred name is whatever you wish to go by --
+    it does *not* have to be your legal name!
+  * Please start a new section for each new year
+  * Don't ever delete anything
+-->
+
+**2026**
+- Shern Ren Tee <@srtee>

qdiffusivity-0.1.0.dist-info/licenses/LICENSE

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+MIT License
+
+Copyright (c) 2026, Shern Ren Tee
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

qdiffusivity-0.1.0.dist-info/top_level.txt

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+qdiffusivity