Heat baths (driving atoms) can only be in Interfaces right now

ajkerr0 / kappa

A python package to calculate thermal conductivity across molecular interfaces.

MIT License

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Heat baths (driving atoms) can only be in Interfaces right now #54

Closed ajkerr0 closed 8 years ago

ajkerr0 commented 8 years ago

Right now the current calculate_thermal_conductivity() code only works if the specified drivers are ON interfaces. We want arbitrary placements on heat baths fully across the interfaces. We want arbitrary numbers of them. If Users don't specify their location(s), assign them randomly.

ajkerr0 commented 8 years ago

This has been fixed for a while now. Calculation objects make use of arbitrary driver locations.