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Fix uncertainty as int for EnergyAdjustment#4426

Merged
shyuep merged 6 commits intomaterialsproject:masterfrom
DanielYang59:fix-ene-adj-repr
May 31, 2025
Merged

Fix uncertainty as int for EnergyAdjustment#4426
shyuep merged 6 commits intomaterialsproject:masterfrom
DanielYang59:fix-ene-adj-repr

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@DanielYang59 DanielYang59 commented May 31, 2025

Summary

  • Avoid == or != for possible float comparison

  • Fix uncertainty as int for EnergyAdjustment cannot generate repr:

    from pymatgen.entries.computed_entries import EnergyAdjustment
    
    print(EnergyAdjustment(10, uncertainty=0))

    Gives:

    Traceback (most recent call last):
      File "/Users/yang/developer/pymatgen/test_json.py", line 25, in <module>
        print(EnergyAdjustment(10, uncertainty=0))
      File "/Users/yang/developer/pymatgen/src/pymatgen/entries/computed_entries.py", line 108, in __repr__
        return f"{type(self).__name__}({name=}, {value=:.3}, {uncertainty=:.3}, {description=}, {generated_by=})"
                                                             ^^^^^^^^^^^^^^^^^
    ValueError: Precision not allowed in integer format specifier
    

@DanielYang59 DanielYang59 marked this pull request as ready for review May 31, 2025 11:08
@shyuep shyuep merged commit b8dee52 into materialsproject:master May 31, 2025
43 checks passed
@DanielYang59 DanielYang59 deleted the fix-ene-adj-repr branch May 31, 2025 14:47
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2 participants