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This kit allows the calculation of a solvent-accessible-surface area of a trajectory
mdakit-sasa is bound by a Code of Conduct.
To build mdakit-sasa 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 mdakit_sasa
conda activate mdakit_sasa
Install the development and documentation dependencies:
conda env update --name mdakit_sasa --file devtools/conda-envs/test_env.yaml
conda env update --name mdakit_sasa --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 mdakit-sasa source code is hosted at https://github.com/pegerto/mdakit_sasa and is available under the GNU General Public License, version 2 (see the file LICENSE).
Copyright (c) 2023, Pegerto Fernandez
Project based on the MDAnalysis Cookiecutter version 0.1. Please cite MDAnalysis when using mdakit-sasa in published work.