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Files that changed from the base of the PR and between 9c81d5e7b526010c2d4b51534d4cb1bf96e6ae8e and 55dfa8c3d8c833abc00e4461e8e8f9b3102f67be.
Walkthrough
The Doper class's get_dopants method now returns a nested dictionary categorising dopant suggestions by type and charge. Additionally, the plot_dopants method includes a new cmap parameter for customising the colormap in heatmap visualisations. These changes enhance data organisation and visual customisation capabilities in dopant prediction and visualisation.
Changes
| File | Change Summary |
|---|---|
smact/dopant_prediction/doper.py |
- get_dopants method: Modified to return a nested dictionary categorised by type and charge. |
- plot_dopants method: Added cmap parameter for colormap customisation in periodic table heatmap visualisation. |
Sequence Diagram(s)
sequenceDiagram
participant User
participant Doper
participant get_dopants
participant plot_dopants
User->>Doper: call get_dopants(get_selectivity, group_by_charge)
Doper->>get_dopants: retrieve dopants
get_dopants-->>Doper: return nested dict by type and charge
Doper-->>User: return dopants
User->>Doper: call plot_dopants(cmap)
Doper->>plot_dopants: generate heatmap with cmap
plot_dopants-->>Doper: return visualisation
Doper-->>User: return heatmapPoem
> In the world of dopant delight,
> New structures now shine bright,
> With nested types and charges clear,
> Visuals with colours that endear,
> A rabbit's whimsy in the code,
> Enhancing pathways science showed. 🌟Thank you for using CodeRabbit. We offer it for free to the OSS community and would appreciate your support in helping us grow. If you find it useful, would you consider giving us a shout-out on your favorite social media?
codecov[bot]
Pull Request Template
Description
Doper().plot_dopantshas acmapargument to let users choose the colour of the heatmapsType of change
Please delete options that are not relevant.
How Has This Been Tested?
Test Configuration:
Reviewers
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Checklist:
Summary by CodeRabbit
New Features
Improvements
get_dopantsmethod now returns results in a nested dictionary format.plot_dopantsmethod supports acmapparameter to choose colormap.