Make Boltzmann weighting inputs explicit

pnnl / isicle

In silico chemical library engine for high-accuracy chemical property prediction

BSD 3-Clause "New" or "Revised" License

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Open jessbade opened 11 months ago

jessbade commented 11 months ago

isicle.conformers.boltzmann assumes energy units and temperature as isicle.qm.NWChemWrapper defaults. Tasks:

Expose flags for units on energy and temperature of experiment
Include lookup table for energy units expected from core modules to generate gas constant, conversion value
Add documentation on function