| The included repository implements a tuned range-separated DFT workflow. The | |
| baseline calculation runs, and the | |
| workflow reports a tuned range-separation parameter. However, the final | |
| calculation does not show the kind of change one would expect after a successful | |
| tuning step. | |
| Inspect the source code and public reproduction workflow, and repair | |
| the implementation so that the reported tuning step has a real effect on the | |
| final scientific calculation. Do not hard-code a single molecule, a single | |
| parameter value, or a fixed expected output. | |
| The task is about diagnosing why the reproduced tuned workflow still behaves too | |
| much like its untuned baseline. | |