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Partial subshell occupancy neglected #27

@agseaton

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@agseaton

The Livermore EADL provides fractional subshell occupancies for some elements. For example, Boron has L_2 and L_3 subshells with 0.33 and 0.67 electrons.

However, in pyxray only the integral part of the value is retained:

value = int(float_(row[11:22]))

This results in e.g. Boron having empty L_2 and L_3 subshells. I'm assuming this is a bug?

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