Raise ValueError when setting chem potentials with mixed type but species duplicates #114
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Summary
In #113 @juliayang pointed out that setting the chemical potentials of the vacancies with a string as a key was not changing the values being sampled in the ensemble.
This was indeed a bug that happens when the chemical potential dictionary being used has a species duplicate from using mixed types as keys. In the example notebook the duplicate was having a
Vacancy
object and a "Vacancy" string as different keys in the dictionary, thus when updating the value for "Vacancy" it was being ignored since only the value forVacancy
was being used (or viceversa, whichever comes up last in thedict.items()
)This PR simply raises an error when it finds duplicate species in the dictionary being used to set the values of chemical potentials or fugacity fractions.
Additional dependencies introduced (if any)
TODO (if any)
Checklist
Run pycodestyle and flake8
on your local machine.
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