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Fix get_universal_calculator AttributeError: 'SumCalculator' object has no attribute 'lower' #15

Merged
merged 4 commits into from
Dec 12, 2023
Merged

Fix get_universal_calculator AttributeError: 'SumCalculator' object has no attribute 'lower' #15

merged 4 commits into from
Dec 12, 2023

Commits on Dec 12, 2023

  1. fix get_universal_calculator AttributeError: 'SumCalculator' object h… 

    …as no attribute 'lower'

from running
get_universal_calculator("mace", model="large", default_dtype="float64", dispersion=True)
    @janosh
    janosh committed Dec 12, 2023
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  2. breaking rename matcalc/(util -> utils).py

    @janosh
    janosh committed Dec 12, 2023
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  3. call get_universal_calculator() outside NEB images loop

    @janosh
    janosh committed Dec 12, 2023
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  4. add test case for non-str/non-calc input in get_universal_calculator()

    @janosh
    janosh committed Dec 12, 2023
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