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A Python package to compute and analyze transport properties.
Transport Analysis is bound by a Code of Conduct.
To build Transport Analysis 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 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
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]"
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).
Copyright (c) 2023, Xu Hong Chen
Project based on the MDAnalysis Cookiecutter version 0.1. Please cite MDAnalysis when using Transport Analysis in published work.