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Becksteinlab/imdreader

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IMDReader

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Community License: GPL v2 Powered by MDAnalysis

Prototype IMDReader

IMDReader is bound by a Code of Conduct.

Installation

To build IMDReader 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 imdreader
conda activate imdreader

Install the development and documentation dependencies:

conda env update --name imdreader --file devtools/conda-envs/test_env.yaml
conda env update --name imdreader --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 IMDReader source code is hosted at https://github.com/becksteinlab/imdreader and is available under the GNU General Public License, version 2 (see the file LICENSE).

Copyright (c) 2024, Lawson

Acknowledgements

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

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