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ajkerr0 / kappa

A python package to calculate thermal conductivity across molecular interfaces.
MIT License
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Forcefield object is not needed in Molecule instantiation #82

Open ajkerr0 opened 8 years ago

ajkerr0 commented 8 years ago

...only in Molecule._configure and anything requiring the energy/forces being known.

Consider making ff a kwarg that defaults to None, and raise errors if a ff is not specified in the above scenarios.

ajkerr0 commented 8 years ago

This is really a question of design. Do we want to enforce forcefields to be specified at instantiation or instead raise an error when operations that need them are performed but they weren't?