Missing enumeration of functionalization parameters for Calculations

ajkerr0 / kappa

A python package to calculate thermal conductivity across molecular interfaces.

MIT License

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Missing enumeration of functionalization parameters for Calculations #77

Closed ajkerr0 closed 8 years ago

ajkerr0 commented 8 years ago

Need to enumerate parameters (such as chain number, chain identity, chain length, driver characteristics, etc.) within the scope of Calculation objects. I need to determine the molecules of a certain type (ones that can be chained, one-off's, etc.)

We also need a routine to spit out the results of the exploration of this space in a readable way.

ajkerr0 commented 8 years ago

The addition of ParamSpaceExplorer has added this feature. Closing issue.