Complete a Missing Atomic-Liquid Thermodynamic-Integration Capability
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.
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.
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.
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.