pyMoBiMP

Author: Tom Doerffel (2024)

Special thanks to Manuel Landstorfer for his helpful advice and guidance in the development of this project.

Project Overview

This code simulates a thermodynamically consistent (half-cell) battery model to compute the intercalation of lithium in active materials such as graphite.

Directory Structure

• _under_development/: non-productive, disfunctionional, or experimental scripts. DO NOT RELY ON ANYTHING IN HERE!
• demos/: Simple examples demonstrating the basic functionalities.
• experiments/: More complex experiments showcasing advanced applications.
• profiling/: Contains performance experiments.
• pyMoBiMP/: Main code of the project.
• tests/: Contains unit tests.

Installation (conda)

An Anaconda installation is required. Within the project's base dir, do the following steps:

• create a conda environment

conda create -n fenicsx-env
conda activate fenicsx-env
conda config --add channels conda-forge
conda config --set channel_priority strict

If there are any issues with blocked channels, run

conda config --set allow_non_channel_urls True

to skip channels that are unavailable.

• install all necessary packages

conda install colorcet fenics-dolfinx fenics-libdolfinx gmsh "h5py>=3.11=mpi*" imageio imageio-ffmpeg ipympl jupyter pytest pytest-cov python-gmsh pyvista scifem scipy tqdm vtk

Activate the widgetsextension for a seamless integration into VSCode.

jupyter labextension enable --py widgetsnbextension

• finally, install the project packed in developer's mode

pip install -e .

Usage

After installation, you can run the provided examples in the demos/ and experiments/ directories to explore the functionalities of the model. The model usally outputs a collection of files (*.h5, *.xdmf, and *_rt.txt) containing the grid output and processed output of charge and cell voltage. To visualize the output, there is a script tools/create_multi_particle_animation.pythat allows visualizing the XDMFand *_rt.txtoutput. Use

python tools/create_multi_particle_animation.py -h

for a detailed instruction.

Tests

Tests can be run using pytest:

pytest tests/

or with

pytest --cov tests/

to get a coverage report.

Contributions

Contributions are welcome! Please open an issue or create a pull request to suggest improvements.

License

This project is licensed under the MIT License. See the LICENSE file for details.

Acknowledgments

This project uses FEniCSx, which is licensed under the GNU Lesser General Public License version 3 (LGPL v3). Please refer to the FEniCSx website for more information. This project also uses GMSH, which is licensed under the GNU General Public License (GPL). Please refer to the GMSH website for more information.

This project was supported by funding from the German Research Foundation (DFG) through the Excelence Cluster Math+, project PaA-2.