hamgnn-inference

name	hamgnn-inference
description	Prepare and submit HamGNN inference jobs through the canonical HamGNN Inspire submit flow.

HamGNN Inference

1. Start from <skill_root>/templates/HamGNN/test_config.yaml.template, then render a run-local config under <target_dir>/HamGNN/.
2. Use inspire-hamgnn-submit for the actual remote submission. inspire-hamgnn-submit is the sole authority for HamGNN workspace, GPU resource, image, and helper selection.
3. Use <skill_root>/scripts/inference.sh --workdir <hamgnn_workdir> --config <rendered_test_config> as the required runnable entrypoint for this stage.
4. Do not edit a shared global HamGNN/test_config.yaml in place.
5. This stage consumes:

• the trained model or checkpoint path from the training stage
• the test .npz generated in the OpenMX data-processing stage
• the inference config in test_config.yaml

6. When the upstream pipeline already produced a dedicated test .npz, render the config so stage test consumes that entire dataset as the inference set. Do not ask HamGNN to split the external test dataset again.
7. For ordinary HamGNN inference, render uni_model_pkl_path: null by default. Only populate uni_model_pkl_path when the user explicitly asks to load a Uni model.
8. This stage must emit the prediction artifacts required by the band-structure plotting stage.
9. Continue monitoring until inference is complete.