ReactionMechanismGenerator / ReactionMechanismGenerator/ARC

Difficulty with [H] (and perhaps other atomic species)

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Type: Bug
Dominant language
Python
Stars
51
Forks
25
Avg merge
4d 5h
Merged PRs (30d)
15

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

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