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Fix Niggli edge case failures in WBM symmetry analysis #183

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merged 4 commits into from
Dec 21, 2024

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@janosh janosh commented Dec 21, 2024

closes #182. thanks for noticing and fixing @lan496 🚀

also remove last few remaining uses of matplotlib in favor of plotly in EDA scripts

- eda_mp_trj.py replace matplotlib with Plotly for element count heatmaps and ratios
- plot_structure_perturbation.py utilize Plotly for histogram and structure visualizations
- wbm_umap_projection.py use Plotly for UMAP scatter plots, improving interactivity and aesthetics
@janosh janosh force-pushed the fix-wbm-symmetries-2-failing-niggli-reduce branch from bb5ec4b to 45fd5b0 Compare December 21, 2024 09:20
@janosh janosh added fix Bug fix viz Plotting and visualization labels Dec 21, 2024
- fix plot function signatures to reflect removal of matplotlib backend option, now only Plotly
- remove last matplotlib vestiges from EDA scripts
@janosh janosh enabled auto-merge (squash) December 21, 2024 10:47
@janosh janosh merged commit 83030ba into main Dec 21, 2024
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@janosh janosh deleted the fix-wbm-symmetries-2-failing-niggli-reduce branch December 21, 2024 10:52
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matbench_discovery.structure.analyze_symmetry rarely raises ValueError from moyopy
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