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ajkerr0 / kappa

A python package to calculate thermal conductivity across molecular interfaces.
MIT License
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Missing variable heat bath temperatures #62

Closed ajkerr0 closed 7 years ago

ajkerr0 commented 8 years ago

Thermal conductivity calculation handles one set of drivers because of the assumption that $\kappa$ = 0 when T_H = T_C.

Maybe if temperatures are unspecified, do the current implementation but if they are not, spit out a physical answer.

ajkerr0 commented 8 years ago

This may never be a priority, as we may never focus on doing different chain numbers on rival interfaces and will may always use the T_H = T_C then kappa=0 understanding.

ajkerr0 commented 8 years ago

The way to fix this issue is to have an option to explicitly state the bath temperatures, through a kwarg. By default the kwarg should be 'None', which will do the normal calculation (assuming answer is linear in the temperature difference).

ajkerr0 commented 7 years ago

I'm going to close this issue because it's pointless, only bloats the code, and gives a less general result.