SEI Builder

A set of Jupyter notebooks to build and study battery aging.

Table of contents

• 🎉 Installation

  • Using pip
  • Using conda
  • Install packmol
  • Configure MPInterface

• 🚀 Usage

  • Start JupyterLab
  • Run the workflow

• 🤝 Contributing

• 🚩 License

• 🎖️️️ CREDITS

• Acknowledgements

🎉 Installation

Using pip

Clone repository

git clone https://github.com/DAP93/SEI_builder.git

Set-up virtual environment (optional)

1. create a virtual environment venv_sei

# python3 -m venv <Virtual environment name>
python3 -m venv venv_sei

2. activate it

source venv_sei/bin/activate

Install dependencies

1. move in the SEI Builder folder

cd SEI_builder

2. downlaod and install the requiremnts with pip (Package Installer for Python)

pip install -r requirements.txt

3. check if all the jupyter widget are working:

jupyter labextension list
# JupyterLab v3.1.17
# /.../venv_sei/share/jupyter/labextensions
#        nglview-js-widgets v3.0.1 enabled OK
#        jupyterlab-plotly v5.3.1 enabled OK
#        @jupyter-widgets/jupyterlab-manager v3.0.1 enabled OK (python, jupyterlab_widgets)
#        @bokeh/jupyter_bokeh v3.0.4 enabled OK (python, jupyter_bokeh)

if the line nglview-js-widgets v3.0.1 enabled OK is missing, run the following command:

pip install --force-reinstall nglview

Using conda

Clone repository

git clone https://github.com/DAP93/SEI_builder.git

Set-up virtual environment (optional)

1. create a virtual environment venv_sei using environment file environment.yml

conda env create -f SEI_builder/environment.yml

2. activate it

conda activate venv_sei

Install packmol

Inside the code we use the code Packmol by Martínez et al.

1. Clone from repository

git clone https://github.com/m3g/packmol.git

1. Compile it

cd packmol
make

Configure MPInterface

Get Material Project API key

Access to Material Project and follow the istruction on the documentation

Make the configuration file

1. Run the script replacing <MATERIAL_PROJECT_KEY> with the API key got in the previus step.

python3 mpinterfaces_setup.py -k <MATERIAL_PROJECT_KEY>

🚀 Usage

The workflow can be run interactively using the web-based interactive development environment JupyterLab

Start JupyterLab

Start JupyterLab using:

jupyter lab

For more option to control your interface check JupyterLab documentation

Run the workflow

1. Open the notebook 1-SEI_Builder-step1.ipynb.

2. Follow and execute all text blocks (with the explanations) and the code blocks.

🤝 Contributing

The workflow is under test and analysis; thus, we do not accept contributions for the moment.

🚩 License

The code is available under the Creative Commons Attribution 4.0 International License.

🎖️️️ CREDITS

Acknowledgements

This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 957189. The project is part of BATTERY 2030+, the large-scale European research initiative for inventing the sustainable batteries of the future.

---