VlachosGroup / pMuTT

Python Multiscale Thermochemistry Toolbox (pMuTT)
https://vlachosgroup.github.io/pMuTT/
40 stars 23 forks source link

Generic from_model method for empirical objects #96

Closed jonlym closed 4 years ago

jonlym commented 4 years ago

Currently, empirical objects like Nasa and Shomate can be created using from_statmech where a stat_mech object is passed and the coefficients are calculated using get_CpoR, get_HoRT and get_SoR.

We can make this approach more generic by making a from_model object where any model can be passed as done with the Nasa9 class.

This will make it easy for users to convert between empirical objects.