zhenyuanzhaothu / SEI_builder

This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the crystal grains of the inorganic salts formed during the SEI's reaction.

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

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 MIT 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.

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