computational-materials-skills

Prepare ABACUS calculation inputs from CIF/POSCAR with default settings and generate per-structure INPUT/KPT/STRU run directories.

Prepare and submit HamGNN inference jobs through the canonical HamGNN Inspire submit flow.

Prepare HamGNN training configs and run locally or submit through the canonical HamGNN Inspire flow.

Prepare split-local OpenMX preprocessing inputs and submit recognized OpenMX processing jobs through `inspire-openmx-submit`.

Legacy compatibility wrapper for Inspire remote job submission. Redirect to `inspire-cli-training-submit` for the canonical generic submission flow.

Structure-file-driven OpenMX/ABACUS-to-HamGNN training pipeline. Use when users provide a crystal structure file such as CIF or POSCAR and want to build a perturbed CIF dataset, run DFT preprocessing (OpenMX by default, ABACUS when explicitly requested), and train a HamGNN model, stopping at the trained checkpoint.