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Fast C routines to make molecules whole in PBC trajectories
MDA-unwrap-PBC is bound by a Code of Conduct.
To build MDA-unwrap-PBC 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 MDA-unwrap-PBC
conda activate MDA-unwrap-PBC
Install the development and documentation dependencies:
conda env update --name MDA-unwrap-PBC --file devtools/conda-envs/test_env.yaml
conda env update --name MDA-unwrap-PBC --file docs/requirements.yaml
Build this package from source:
pip install .
NOTE: Running this with the -e flag would not trigger the compilation of requisite C libraries.
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 MDA-unwrap-PBC source code is hosted at https://github.com/HeydenLabASU/MDA-unwrap-PBC and is available under the GNU General Public License, version 2 (see the file LICENSE).
Copyright (c) 2024, Matthias Heyden
Project based on the MDAnalysis Cookiecutter version 0.1. Please cite MDAnalysis when using MDA-unwrap-PBC in published work.