Library¶
A materials library for setting the initial guesses for the open-circuit potential fit. Each material in the library contains the MSMR parameters defining the electrode open-circuit potential and a citation to a research paper containing the parameters.
Adding new materials¶
New materials can be added to ionworkspipeline by creating a python package and
registering a entry point to iwp_materials. At a minimum, the
package (cell_materials) should consist of the following:
cell_materials
├── pyproject.toml # and/or setup.cfg, setup.py
└── src
└── cell_materials
└── cell_alpha.py
The actual parameter set is defined within cell_alpha.py, as shown below:
1CELL_ALPHA = {
2 "name": "Cell alpha",
3 "description": "My new material",
4 "parameter values": {
5 "a": 1,
6 "b": 2,
7 "c": 3,
8 },
9}
Then register CELL_ALPHA to iwp_materials in pyproject.toml:
[project.entry-points.iwp_materials]
cell_alpha = "cell_materials.cell_alpha:CELL_ALPHA"
If you are using setup.py or setup.cfg to setup your package, please
see SetupTools’ documentation for registering entry points.