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Make Boltzmann weighting inputs explicit #23

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jessbade opened this issue Dec 8, 2023 · 0 comments

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jessbade commented Dec 8, 2023

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

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