ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
Hindered rotors can not be identified correctly
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- Dominant language
- Python
- Stars
- 51
- Forks
- 25
- Avg merge
- 4d 5h
- Merged PRs (30d)
- 15
Description
Describe what you are trying to achieve
A clear and concise description of what you want to achieve.
I tried to run calculate rate constants using ARC and included the rotors job. Even though the rotors scan job was finished and relevant information has been written to the restart files, but the 'SUCCESS' state is null, so that rotors information did not correctly write to the Arkane input files, and the rate constants and thermal properties were calculated without hindered rotors considered. It seems automatic troubleshooting for rotor scan also did not run.
Describe methods you have considered
I try to manually replace 'null' with 'True', and all the rotors are writing to the Arkane input files, but I'm not sure are there any problems.
By the way, is this project still maintained and will be updated?
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Research direction
Reproduce the ARC rate-constant calculation with a rotors job and inspect the rotor scan restart files and generated Arkane input files. Trace why the rotor scan SUCCESS state is null and whether automatic troubleshooting runs. Done means completed hindered-rotor information is recognized and written to Arkane inputs so rate constants and thermal properties include it.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100