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VlachosGroup / pMuTT

Python Multiscale Thermochemistry Toolbox (pMuTT)
https://vlachosgroup.github.io/pMuTT/
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omkm i/o Example failed due to the incorrect title in the xlsx file. #225

Closed lqcata closed 1 year ago

lqcata commented 1 year ago

Version of pMuTT Please verify you are on the most updated version by comparing the latest release on PyPI to the output from the following:

import pmutt
print(pmutt.__version__)

Describe the bug

(base) qli@ISEL-LPF3FGKR9:~/caviness/mkm/H2$ python3 OpenMKM_IO.py Traceback (most recent call last): File "/home/win.udel.edu/qli/caviness/mkm/H2/OpenMKM_IO.py", line 148, in write_yaml(filename=yaml_path, phases=phases, units=units, **reactor_data) TypeError: write_yaml() got an unexpected keyword argument 'mode' (base) qli@ISEL-LPF3FGKR9:~/caviness/mkm/H2$

To Solve it

Change the column title from 'mode' to 'temperature_mode' in the "reactor" sheet in file: https://github.com/VlachosGroup/pMuTT/blob/master/docs/source/examples_jupyter/omkm_io/inputs/NH3_Input_Data.xlsx

wittregr commented 1 year ago

You are running an old version of pMuTT. The current version is 1.4.4. The problem you described was corrected in a later version. Please, upgrade to the latest version to resolve this issue.