Repair inconsistent ORCA excited-state oscillator strengths
Repair inconsistent ORCA excited-state oscillator strengths: a task in SWE-bench-Science (Harbor dataset). A computational-chemistry workflow imports ORCA excited-state spectra from a historical source snapshot. The parser completes and returns finite transition data, but a downstream spectrum…
The task
A computational-chemistry workflow imports ORCA excited-state spectra from a historical source snapshot. The parser completes and returns finite transition data, but a downstream spectrum summary made from the parsed attributes is not consistent with the supplied ORCA-style record.
Part of OpenMOSS-Team/SWE-bench-Science.