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OK, this is great now we have the UCs. I think we are doing UC1 and UC3 and UC4.
UC1 is composition+energy+rho -> diameter
UC3 is comp + E -> mu (fully dense and 50% packing fraction)
I think that we probably want:
F1: comp + E + density -> mu
F2: comp + E -> estimated mu after looking up a CIF
Then we can satisfy
UC1 as muD/F1(comp,E,density)
UC4 as muD/F2(comp,E)
F2 satisfies UC3
Please could you close this and make one PR for each of those functions?
Do we also need a command line app that the user runs to get this info? Let's put that on a separate PR, with the docs too.
It is already 3:20 so I guess we won't get this merged by 5. Shall we push off that meeting until tomorrow?
Originally posted by @sbillinge in #175 (review)
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