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Prepare CP2K molecular-dynamics task inputs from a user-provided structure and MD controls. Use when the user needs finite-temperature trajectories with explicit ensemble, timestep, and thermostat/barostat settings.
기본적으로 소스를 먼저 확인하는 Prompt가 선택됩니다. 직접 명령으로 전환하거나 로컬 사본을 다운로드할 수도 있습니다.
설치 여부를 결정하기 전에 SKILL.md와 SkillsMP에 표시된 보조 파일을 읽어 보세요.
Codex 또는 Claude로 설치 이 Prompt를 복사해 Codex, Claude 또는 다른 어시스턴트에 붙여 넣으면 Skill 페이지를 검토하고 설치를 진행할 수 있습니다.
직접 명령은 검토 Prompt를 거치지 않습니다. 실행하기 전에 소스를 확인하세요.
npx skills add https://github.com/GodJh1n/GPUMD-skill --skill md명령은 한 줄로 유지됩니다. 복사하기 전에 가로로 스크롤해 전체 내용을 확인하세요.
로컬 사본을 원하시나요? SkillsMP에서 현재 제공할 수 있는 파일을 다운로드하세요.
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.
SKILL.md 표시 중
SOC 직업 분류 기준
| name | md |
| description | Prepare CP2K molecular-dynamics task inputs from a user-provided structure and MD controls. Use when the user needs finite-temperature trajectories with explicit ensemble, timestep, and thermostat/barostat settings. |
| compatibility | Requires a user-provided structure, suitable CP2K 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 MD tasks only.
It should generate:
It should not submit or execute jobs.
NVE/NVT/NPT)dpdisp-submit if execution is requested