القائمة
Prepare CP2K electronic-analysis task inputs from prior converged context. Use when the user requests post-ground-state electronic analyses and needs prerequisite-aware setup.
التثبيت باستخدام Codex أو Claude انسخ هذا Prompt والصقه في Codex أو Claude أو مساعد آخر ليراجع صفحة Skill ويثبّتها لك.
استنادا إلى تصنيف SOC المهني
Route NEP requests to task-specific subskills. NEP (Neuroevolution Potential) is the native machine-learning potential family of the GPUMD ecosystem — analogous to DeePMD-kit for LAMMPS. Use when the user asks for `nep.in`, `train.xyz`, `test.xyz`, NEP training, NEP89 reuse, prediction mode, fine-tuning, dipole / polarizability auxiliary models, or automation via NepTrain / NepTrainKit.
Train a first NEP potential from labeled extxyz data. Use when the user needs `nep.in`, `train.xyz`, `test.xyz`, parameter guidance, loss.out interpretation, or deployment of the resulting `nep.txt` back into GPUMD. NEP is the native machine-learning potential for GPUMD and plays the role that DeePMD plays for LAMMPS.
Route VASP DFT requests to task-specific subskills based on user intent. Use when the user asks for VASP workflows and you must decide between static SCF, relaxation, DOS, or band-structure task preparation. This orchestration skill does not own detailed input generation logic; it dispatches to the correct VASP subskill and enforces consistent handoff to submission skills.
Prepare VASP static SCF input tasks from a user-provided structure and essential DFT settings. Use when the user needs single-point electronic structure/total-energy calculations with INCAR generation, KSPACING-based k-point policy (or explicit KPOINTS on request), and POTCAR mapping instructions.
Route ABACUS requests to task-specific subskills based on user intent. Use when the user asks for any ABACUS DFT calculation and you need to determine whether the task is SCF, relaxation, MD, or electronic analysis.
Prepare ABACUS single-point (static SCF) task inputs from a user-provided structure and essential DFT settings. Use when the user needs total-energy/electronic SCF evaluation with explicit ABACUS INPUT/STRU/KPT generation, pseudopotential + orbital mapping, and basis-type selection (PW or LCAO).
| name | electronic |
| description | Prepare CP2K electronic-analysis task inputs from prior converged context. Use when the user requests post-ground-state electronic analyses and needs prerequisite-aware setup. |
| compatibility | Requires prior converged CP2K context, suitable basis/potential files, and runnable CP2K environment. |
| license | GPL-3.0-only |
| catalog-hidden | true |
| metadata | {"author":"qqgu","version":"0.1.0","repository":"https://github.com/cp2k/cp2k"} |
This skill prepares post-ground-state electronic-analysis tasks.
It should:
It should not submit or execute jobs.
Require explicit prior converged context compatible with requested analysis.
If prerequisites are missing, stop and ask for them.
dpdisp-submit if execution is requested