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Development of trvdos package for MDAnalysis (with compatibility for complex solvent molecules)
trvdos is bound by a Code of Conduct.
To build trvdos 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 trvdos
conda activate trvdos
Install the development and documentation dependencies:
conda env update --name trvdos --file devtools/conda-envs/test_env.yaml
conda env update --name trvdos --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 .
If you want to create a development environment, install the dependencies required for tests and docs with:
pip install ".[test,doc]"
The trvdos source code is hosted at https://github.com/HeydenLabASU-collab/trvdos and is available under the MIT License (see the file LICENSE).
Copyright (c) 2026, Matthias Heyden
Project based on the MDAnalysis Cookiecutter version 0.1. Please cite MDAnalysis when using trvdos in published work.