aiida-seigrowth

A plugin to an external code which models the growth of the Solid Electrolyte Interface (SEI) across a graphitic anode over a series of charge cycles by coupling a Pseudo 2-Dimensional (P2D) Doyle-Fuller-Newman Li-ion battery modemodel with a Population Balance Model (PBM).

The external code receives as inputs:

['Trajectory.pkl']: pickle format file obtained from Li-ion battery charge simulations by using the P2D Doyle-Fuller-Newman Model implemented in the open source python library PyBaMM;
['Initial SEI Distribution.txt']: an initial SEI thickness distribution for all the considered anodic coordinates;
['Parameters.txt']: the overall number of cycles and the kinetic parameters related to the SEI growth,

and provides with two categories of results:

['Distributions']: a series of filedistr_j_k.dat text files, which represent the SEI thickness distribution at the j-th location at time k
['Outputs']: a series of files result_pb_k text files, which represent the average SEI thickness at every anodic location at time k.

Repository contents

ExternalCode/: The main source code which solves the Population Balance Model
- pb.py: external code to be plugged into Aiida via aiida-seigrowth
- code.yml: to be used to configure the code into the computer Aiida is working at.
aiida_seigrowth/: The main source code of the plugin package
- calculations.py: A new PbeSeiCalculation CalcJob class
docs/: Initial documentation including a user guide
examples/: An example of how to submit a calculation using this plugin
LICENSE: License for your plugin
README.md: This file
pyproject.toml: Minimum requirements for the build system to execute
setup.py: Configuration to install the package aiida-seigrowth

Installation

Before proceeding with the installation make sure that you have the right version of Pybamm installed correctly using the developer version following the istructions at the following link:
Download the External Code folder and modify the script code.yml by inserting the absolute path to the script pb.py:

---
label: "seigrowthPBM"
description:  "python script which models SEI growth by population balance modeling."
input_plugin: "seigrowth.pbe"
on_computer: true
remote_abs_path: "/absolute/path/to/pb.py"
computer: "<yourcomputer>"
prepend_text: " "
append_text: " "
---

Include the code:

verdi code setup --config code.yml

Proceed to install via pip:

pip install aiida-seigrowth==0.1.0
reentry scan
verdi plugin list aiida.calculations

The user should now see seigrowth.pbe under aiida.calculations

Usage

To submit a calculation:

Activate the PyBaMM environment

$ source /absolute/path/to/PyBaMM/.tox/dev/bin/activate

Prepare a P2D simulation via PyBaMM

cd examples/Pybamm_Simulations
python Pybamm_Use_Example.py

Download the examples folder, with a subfolder named InputData with the aforementioned input data and a script named launch.py
Proceed to run launch.py for the first demo:

cd examples
verdi run launch.py

Check the retrieved folder data and save them to a new directory

verdi process list -a  # check record of calculation
verdi node repo dump [RemoteDataFolderNode] /abs/path/to/new/Folder

License

MIT

Contact

luca.banetta@polito.it

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.

lucabanetta / aiida-seigrowth