ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
Difficulty with [H] (and perhaps other atomic species)
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- Dominant language
- Python
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- 51
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- Avg merge
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Description
When I run [H] at CBS-QB3 I get:
Species [H] failed with status:
{'conformers': False, 'fine': False, 'freq': False, 'irc': True, 'opt': False, 'rotors': True, 'sp': False}
and errors: Error: Could not troubleshoot composite for [H]! Tried troubleshooting with the following methods: ['int=(Acc2E=14)']; Error: Could not troubleshoot composite for [H]! Tried troubleshooting with the following methods: ['int=(Acc2E=14)']; Error: Could not troubleshoot composite for [H]! Tried troubleshooting with the following methods: ['restart_due_to_file_not_found', 'int=(Acc2E=14)']; Error: Could not troubleshoot composite for [H]! Tried troubleshooting with the following methods: ['int=(Acc2E=14)']; Error: Could not troubleshoot composite for [H]! Tried troubleshooting with the following methods: ['int=(Acc2E=14)']; Error: Could not troubleshoot composite for [H]! Tried troubleshooting with the following methods: ['int=(Acc2E=14)']; Error: Could not troubleshoot composite for [H]! Tried troubleshooting with the following methods: ['int=(Acc2E=14)'];
Of course we don't usually need to specifically calculate [H], but this seems to prevents ARC from automatically calculating the rate coefficient of reactions [H] participates in even if it doesn't need [H] for the forward rate coefficient.
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Research direction
Reproduce the CBS-QB3 calculation for species [H] in ARC and trace the composite troubleshooting path that reports the failed statuses. No files or tests are named; done means handling atomic species without blocking automatic rate-coefficient calculations for reactions where the species is not needed for the forward rate coefficient.
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
- Mostly clear
- Newbie friendliness
- 35/100