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An analysis package to calculate local atomistic strains using MDAnalysis.
atomicstrain-kit is bound by a Code of Conduct.
To build atomicstrain-kit 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 atomicstrain_kit
conda activate atomicstrain_kit
Install the development and documentation dependencies:
conda env update --name atomicstrain_kit --file devtools/conda-envs/test_env.yaml
conda env update --name atomicstrain_kit --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 atomicstrain-kit source code is hosted at https://github.com/bylehn/atomicstrain_kit and is available under the GNU General Public License, version 2 (see the file LICENSE).
Copyright (c) 2024, Fabian Byléhn
Project based on the MDAnalysis Cookiecutter version 0.1. Please cite MDAnalysis when using atomicstrain-kit in published work.