search

VlachosGroup / pMuTT

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

Bugfixes related to OpenMKM input file (thermo.yaml) creation. #200

Closed skasiraj closed 1 year ago

skasiraj commented 1 year ago

In this pull request 4 files are changed to ensure pMuTT is writing correct OpenMKM YAML files. If any of these fixes need to be done in other places or you have question, happy to discuss about it!

Thid pull request will close #199 that I opened recently.

  1. pmutt/io/omkm.py - Updating this file to fix a bug, where the flag activating Motz-Wise corrections for the sticking coeffient is not written in the thermo.yaml file.
  2. pmutt/mixture/cov.py - Updating this file, to ensure that correct units are written for the lateral interaction strength/slope when writing the thermo.yaml file.
  3. pmutt/omkm/phase.py - Updating the thermo model keywords when writing the thermo.yaml file. Fixes on line 100/101 is related to an OpenMKM issue vlachosgroup/openMKM#42.
  4. pmutt/omkm/reaction.py - Updating this file to fiz a bug, where explicit Ea values provided in the Excel file aren't used when making OpenMKM yaml.thermo file.