PhaseDiagram plotter only show lowest energy for unstable composition
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DanielYang59
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PhaseDiagram only show lowest energy for unstable compositionPhaseDiagram plotter only show lowest energy for unstable composition
DanielYang59
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Oct 4, 2025
| formula = entry.composition.reduced_formula | ||
| e_above_hull = self._pd.get_e_above_hull(entry) | ||
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| if formula not in min_unstable or e_above_hull < self._pd.get_e_above_hull(min_unstable[formula][1]): |
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This is the only functional change here, sorry for all the unrelated type/doc tweaks
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cast np.bool to bool
add types for PDEntry clean up types for computed_data in PD __init__ add more types for PDPlotter add more types relocate dunder methods to merge
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Summary
PDPlotter: not showing lowest energy above-hull entry markers in 2D phase diagrams #4377, cc @mattmcdermott