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VlachosGroup / pMuTT

Python Multiscale Thermochemistry Toolbox (pMuTT)
https://vlachosgroup.github.io/pMuTT/
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Update act_method_name in Chemkin_IO example. #131

Closed jonlym closed 4 years ago

jonlym commented 4 years ago

Currently, the Chemkin_IO example has the following:

from pmutt.io import chemkin as ck_io

ck_io.write_gas(filename='./outputs/gas.inp', nasa_species=species, reactions=reactions, act_method_name='get_GoRT_act')
ck_io.write_surf(filename='./outputs/surf.inp', reactions=reactions, act_method_name='get_GoRT_act')

However, gas.inp and surf.inp do not accept dimensionless values. act_method_name should be updated to specify a dimensional form (e.g. 'get_G_act') and act_unit should be set to 'kcal/mol'.

Thanks @xzong0619 and @MaxRCohen !