菜单
Prepare split-local OpenMX preprocessing inputs and submit recognized OpenMX processing jobs through `inspire-openmx-submit`.
用 Codex 或 Claude 帮你安装 复制这段 Prompt，粘贴到 Codex、Claude 或其他助手里，让它检查 Skill 页面并帮你完成安装。
基于 SOC 职业分类
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.
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.
| name | openmx-data-processing |
| description | Prepare split-local OpenMX preprocessing inputs and submit recognized OpenMX processing jobs through `inspire-openmx-submit`. |
interfaces/openmx directory.<skill_root>/templates/openmx/:poscar2openmx.yamlrun_openmx.shgraph_data_gen.yamldat_gen.shgraphgen.shrun_openmx.sh, only render split-specific values such as SYSTEM_NAME, INPUT_ROOT, and DATASET_ROOT. Preserve the runtime environment contract.inspire-openmx-submit for the actual OpenMX submission. inspire-openmx-submit is the authority for workspace, compute group, spec, image, and HPC submission shape.tasks=16, cpus-per-task=2omp_threads defaults to 216jobs defaults to auto-calculation from the task's total CPUsOPENMX_TOTAL_CPUS or OPENMX_TASKS * OPENMX_CPUS_PER_TASKjobs / omp_threads overrides are still allowed<skill_root>/scripts/data_processing.sh --workdir <openmx_split_root> [--jobs <jobs>] [--omp-threads <omp_threads>]..npz path for the processed split so downstream HamGNN stages can consume it.