Inconsistent archived observables
Inconsistent archived observables: a task in SWE-bench-Science (Harbor dataset). A molecular-modelling workflow is replaying archived DFTB+ calculations with this historical source snapshot. Several valid archived records complete successfully, yet some reported observables do not stay consistent…
The task
A molecular-modelling workflow is replaying archived DFTB+ calculations with this historical source snapshot. Several valid archived records complete successfully, yet some reported observables do not stay consistent across the documented input conventions.
Part of OpenMOSS-Team/SWE-bench-Science.