trvdos 0.0.0

Development of 3D-2PT package for MDAnalysis (with compatibility for complex solvent molecules)

MDA-3D-2PT

Latest release
Status
Community

Development of 3D-2PT package for MDAnalysis (with compatibility for complex solvent molecules)

MDA-3D-2PT is bound by a Code of Conduct.

Installation

To build MDA-3D-2PT 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 mda_3d_2pt
conda activate mda_3d_2pt

Install the development and documentation dependencies:

conda env update --name mda_3d_2pt --file devtools/conda-envs/test_env.yaml
conda env update --name mda_3d_2pt --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 MDA-3D-2PT source code is hosted at https://github.com/HeydenLabASU/mda_3d_2pt and is available under the MIT License (see the file LICENSE).

Copyright (c) 2026, Matthias Heyden

Acknowledgements

Project based on the MDAnalysis Cookiecutter version 0.1. Please cite MDAnalysis when using MDA-3D-2PT in published work.