ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
import/export: troe parameters losing precision
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- Dominant language
- Python
- Stars
- 127
- Forks
- 160
- Avg merge
- 6d 2h
- Merged PRs (30d)
- 2
Description
In kinetics_libraries/Dooley/C1/pdepreacitons.txt for example, there's a Troe T** that starts as 6964.00 in the published model but by the time it's been imported and exported it becomes 7e+03. We should try to increase the precision of the output formatting (perhaps use g instead of e, and/or just more characters).
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Research direction
Start with kinetics_libraries/Dooley/C1/pdepreacitons.txt and trace the import/export formatting used for its Troe parameters. Compare the published 6964.00 value with the round-tripped output, then verify that the exported value retains sufficient precision and does not become 7e+03.
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Assessment
- Tech stack
- python
- Domain
- database
- Issue type
- Bug
- Difficulty
- 2/5
- Estimated time
- 1-3 hours
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100