aiida-seigrowth

A plugin to Python3.8 to model SEI growth

Repository contents

• .github/: Github Actions configuration
  • ci.yml: runs tests, checks test coverage and builds documentation at every new commit
  • publish-on-pypi.yml: automatically deploy git tags to PyPI - just generate a PyPI API token for your PyPI account and add it to the pypi_token secret of your github repository
• aiida_seigrowth/: The main source code of the plugin package
  • calculations.py: A new PbeSeiCalculation CalcJob class
• docs/: A documentation template ready for publication on Read the Docs
• examples/: An example of how to submit a calculation using this plugin
• .gitignore: Telling git which files to ignore
• .pre-commit-config.yaml: Configuration of pre-commit hooks that sanitize coding style and check for syntax errors. Enable via pip install -e .[pre-commit] && pre-commit install
• .readthedocs.yml: Configuration of documentation build for Read the Docs
• LICENSE: License for your plugin
• README.md: This file
• conftest.py: Configuration of fixtures for pytest
• pyproject.toml: Python package metadata for registration on PyPI and the AiiDA plugin registry (including entry points)

Installation

• Before proceeding with the installation make sure that you have the right version of Pybamm installed correctly using the developer version

• Download the External Code folder and include the python script pb.py by modifying the script code.yml accordingly:

• Include the code by using

verdi code setup --config code.yml

• Proceed to install the plugin

pip install aiida-seigrowth==0.0.4

verdi quicksetup  # better to set up a new profile
verdi plugin list aiida.calculations  # should now show your calclulation plugins

Usage

Here goes a complete example of how to submit a test calculation using this plugin.

A quick demo of how to submit a calculation:

• Activate the pybamm environment

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

• Proceed to launch the example

verdi daemon start     # make sure the daemon is running
cd examples
./example_01.py        # run test calculation
verdi process list -a  # check record of calculation

License

MIT

Contact

luca.banetta@polito.it