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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.

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paolodeangelis/SEI_builder

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

Made with Python Jupyter friendly License - CC-BY 4.0 OS - Linux Contributions - welcome Code style - black

CI - GH Actions Linter pre-commit.ci status Documentation Status codacy

DOI

Table of contents

🎉 Installation

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
  1. activate it
source venv_sei/bin/activate

Install dependencies

  1. move in the SEI Builder folder
cd SEI_builder
  1. downlaod and install the requiremnts with pip (Package Installer for Python)
pip install -r requirements.txt
  1. 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

Clone repository

git clone https://github.com/DAP93/SEI_builder.git
  1. create a virtual environment venv_sei using environment file environment.yml
conda env create -f SEI_builder/environment.yml
  1. activate it
conda activate venv_sei

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

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. View of 1-SEI_Builder-step1.ipynb in JupyterLab

🤝 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.


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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.

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