An AiiDA plugin to calcutlate open circuit voltages at various charge of states for any arbitrary cathode material.
AiiDA see https://aiida.readthedocs.io/projects/aiida-core/en/latest/intro/get_started.html
Supercellor see https://github.com/lekah/supercellor
To install from the sources run:
git clone https://github.com/tsthakur/aiida-open_circuit_voltage.git
pip install aiida-open_circuit_voltage
After this run:
reentry scan
This command ensures that aiida correctly recognises the plugin's newly added entry points.
A jupyter notebook along with an AiiDA compatible structure (olivine LiFePO4) is bundled as an example to run the workchain. To import the structure refer to the instructions here - https://aiida.readthedocs.io/projects/aiida-core/en/latest/howto/share_data.html#importing-an-archive
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.