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changed get_sym_dict() to handle scientific notation in chemical formula #77

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kyledmiller wants to merge 1 commit into sparks-baird:main from kyledmiller:accommodate_scinotation

kyledmiller commented Sep 9, 2024

changed get_sym_dict() to handle scientific notation in chemical formulae (e.g. the S amount in Nb O1.9 S1e-1)
Addresses #43


          changed get_sym_dict() to handle scientific notation in chemical form…

77a6619

…ulae (e.g. the S amount in Nb O1.9 S1e-1)

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kyledmiller commented Sep 9, 2024

Some very primitive testing

from crabnet.utils.composition import get_sym_dict
print(get_sym_dict('XFO2e-04Xasdf11', 2))
print(get_sym_dict('Xaaaae+03', -1))
print(get_sym_dict('Xaaaa1e+0090', 1))
print(get_sym_dict('', 1))

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