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looks good. I slightly modified UC3 based on our conversation. We have to decide an algorithm for computing mu when there are more than one phases returned by the database. There are different ways of doing it, we can discuss.
Problem
The UCs for getmuD (pasted from #166):
UC1:
UC3:
UC4:
For this issue we want to implement UC3-4 and we should have CLI apps for each UC.
Proposed solution
For UC3:
lpp defaults packing fraction to 0.5 and 1 and computes using the function in diffpyutils), so the code can be something like:
Implement this after we complete diffpy/diffpy.utils#331.
For UC4, we just need to add the tests (check
test_estimate_diameter
).The text was updated successfully, but these errors were encountered: