Missing way to determine which atoms connect at certain interfaces

ajkerr0 / kappa

A python package to calculate thermal conductivity across molecular interfaces.

MIT License

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Missing way to determine which atoms connect at certain interfaces #42

Closed ajkerr0 closed 8 years ago

ajkerr0 commented 8 years ago

Need to formalize a network of interfaces to that we can calculate thermal conductivity concerned the two 'root' interfaces. Might have to pair certain interfaces (there has to be flow).

This is related to the comments of Issue #37

ajkerr0 commented 8 years ago

We have implemented facetracking, but haven't worked it out for the chaining function correctly yet.

ajkerr0 commented 8 years ago

Facetracking seems to work correctly with operation.chain/_combine, so this issue will be closed.

We can use the facetracking and Interface.paths to determine the network of atoms through the interfacial system.