Use mendeleev for isotopes #51 #53
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joelvdavies
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What is the status of this Joel? I will be meeting Kane this week, maybe I could ask him for something if needed? |
The last time I heard from Kane he was unsure what approach to take between waiting for and fixing mendeleev vs creating their own package/updating soprano, I gave him my thoughts but haven't heard back since, it would be worth checking if its progressed. I will probably just close this PR. |
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Closing this as old and the fix should be handled in soprano. |
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Moves from using soprano to mendeleev as it has a much more comprehensive set of isotopes data. This fixes the issue as in #51.
Notes:
ValueError: 0.0 is not a valid spin valueas the most abundant isotope 28Si has zero spin, whereas before it was incorrectly using 29Si with spin 1/2, using 29Si in the input will reproduce the old behaviourDraft as still being worked on