Fixed Hartree conversion and added T and P modes to omkm.py

VlachosGroup / pMuTT

Python Multiscale Thermochemistry Toolbox (pMuTT)

https://vlachosgroup.github.io/pMuTT/

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Closed wittregr closed 3 years ago

wittregr commented 3 years ago

Added additional precision to the values of eV in constants so Hartree and other conversions match NIST values.

Added a temperature_mode and pressure_mode to omkm.py to align with reactor.yaml changes in openMKM

jonlym commented 3 years ago

Addresses #173