ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
DatabaseError with Thermo Parameters
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- Python
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Description
Hello,
I am encountering a DatabaseError related to thermo parameter estimation for fluorine-containing molecules in RMG-Py. Specifically, the error message is:
DatabaseError: Unable to determine thermo parameters for atom {'*': <Atom 'F'>} in molecule <Molecule "OOC(F)F">: no data for node R or any of its ancestors in database group.
I encounter this issue both with and without a seed mechanism. For instance, when using a seed mechanism, I receive the following error:
DatabaseError: Unable to determine thermo parameters for atom {'*': <Atom 'F'>} in molecule <Molecule "OCF">: no data for node R or any of its ancestors in database group.
Could anyone provide guidance on how to rectify this issue? Are there specific updates or database modifications needed to include data for fluorine-containing molecules?
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Research direction
Start with RMG-Py thermo parameter estimation and the database group lookup reported for fluorine-containing molecules such as OOC(F)F and OCF. Compare the failures with and without a seed mechanism, then determine whether the database lacks the required fluorine entries; done means the reported molecules receive thermo parameters or the required database update is clearly identified.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- databases
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100