| # Complete a Missing Atomic-Liquid Thermodynamic-Integration Capability |
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| The supplied source is a snapshot of a real research workflow for atomic-liquid |
| Hamiltonian thermodynamic integration. It generates simulation inputs for a |
| coupling path between a reference interaction and a target atomistic model. |
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| Some scientifically valid workloads are not represented consistently by the |
| current implementation. The discrepancy is easy to miss in an ordinary |
| interior case, but becomes visible when the coupling path reaches its boundary |
| or when the system contains more than one chemical element with non-identical |
| interaction parameters. |
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| Use the source snapshot and public generated-input artifacts to investigate the |
| scientific inconsistency and complete the missing |
| workflow capability. Preserve the existing public APIs and behavior outside the |
| affected scientific cases. The implementation must generalize across supported |
| element counts and parameter representations; do not hard-code the public |
| fixtures or their numeric values. |
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| The public reproduction is generation-only and offline. It does not require a |
| LAMMPS executable, a machine-learning model, a scheduler, network access, or |
| external files. The benchmark evaluates the scientific behavior of the generated |
| workflow rather than a particular textual patch. |
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