Fixed Hartree conversion and added 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 precision to the value of eV so conversion to Hartree was closer to NIST value.

Added temperature_mode and pressure_mode to omkm to align with changes in openMKM.

wittregr commented 3 years ago

Will merge to development branch vs master