https://github.com/mdanalysis/transport-analysis

A Python package to compute and analyze transport properties.
https://github.com/mdanalysis/transport-analysis

Last synced: about 1 year ago
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A Python package to compute and analyze transport properties.

• Host: GitHub
• URL: https://github.com/mdanalysis/transport-analysis
• Owner: MDAnalysis
• License: gpl-2.0
• Created: 2023-05-28T23:02:09.000Z (about 3 years ago)
• Default Branch: main
• Last Pushed: 2024-08-18T17:55:27.000Z (almost 2 years ago)
• Last Synced: 2025-06-21T17:25:52.988Z (about 1 year ago)
• Language: Python
• Homepage: https://transport-analysis.readthedocs.io
• Size: 4.58 MB
• Stars: 13
• Watchers: 10
• Forks: 2
• Open Issues: 21
• Metadata Files:
  • Readme: README.md
  • Changelog: CHANGELOG.md
  • Contributing: CONTRIBUTING.md
  • License: LICENSE
  • Code of conduct: CODE_OF_CONDUCT.md
  • Authors: AUTHORS.md

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README

          
Transport Analysis

==============================

[//]: # (Badges)

| **Latest release** | [![Last release tag](https://img.shields.io/github/release-pre/MDAnalysis/transport-analysis.svg)](https://github.com/MDAnalysis/transport-analysis/releases) ![GitHub commits since latest release (by date) for a branch](https://img.shields.io/github/commits-since/MDAnalysis/transport-analysis/latest)  [![Documentation Status](https://readthedocs.org/projects/transport-analysis/badge/?version=latest)](https://transport-analysis.readthedocs.io/en/latest/?badge=latest)|

| :------ | :------- |

| **Status** | [![GH Actions Status](https://github.com/MDAnalysis/transport-analysis/actions/workflows/gh-ci.yaml/badge.svg)](https://github.com/MDAnalysis/transport-analysis/actions?query=branch%3Amain+workflow%3Agh-ci) [![codecov](https://codecov.io/gh/MDAnalysis/transport-analysis/branch/main/graph/badge.svg)](https://codecov.io/gh/MDAnalysis/transport-analysis/branch/main) |

| **Community** | [![License: GPL v2](https://img.shields.io/badge/License-GPLv2-blue.svg)](https://www.gnu.org/licenses/gpl-2.0)  [![Powered by MDAnalysis](https://img.shields.io/badge/powered%20by-MDAnalysis-orange.svg?logoWidth=16&logo=data:image/x-icon;base64,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)](https://www.mdanalysis.org)|

A Python package to compute and analyze transport properties.

Transport Analysis is bound by a [Code of Conduct](https://github.com/MDAnalysis/transport-analysis/blob/main/CODE_OF_CONDUCT.md).

### Installation

To build Transport Analysis 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 transport_analysis

conda activate transport_analysis

```

Install the development and documentation dependencies:

```

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

conda env update --name transport_analysis --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 -e .

```

If you want to create a development environment, install

the dependencies required for tests and docs with:

```

pip install -e ".[test,doc]"

```

### Copyright

The Transport Analysis source code is hosted at https://github.com/MDAnalysis/transport-analysis

and is available under the GNU General Public License, version 2 (see the file [LICENSE](https://github.com/MDAnalysis/transport-analysis/blob/main/LICENSE)).

Copyright (c) 2023, Xu Hong Chen

#### 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 Transport Analysis in published work.