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在 OpenClaw 中安装
/install vasp-input-generator
功能描述
Generate VASP input files (INCAR, KPOINTS, POSCAR.template) for DFT tasks like relaxation, static, MD, band structure, and DOS calculations.
安全使用建议
This skill appears coherent and safe for generating VASP INCAR/KPOINTS/POSCAR.template files. Before running: (1) review generated INCAR/KPOINTS values (k-point estimation is simplistic and parameters may need tuning for your system), (2) remember POTCAR must be assembled separately from licensed pseudopotential files (the tool does not create POTCAR), and (3) run the script in a directory you control because it will write files to the chosen output directory. If you rely on strict provenance, inspect the bundled script source (scripts/generate_vasp_inputs.py) yourself—there are no network calls or hidden behaviors, but always validate parameters before launching expensive VASP runs.
功能分析
Type: OpenClaw Skill
Name: vasp-input-generator
Version: 1.0.0
The skill bundle is a legitimate utility for generating VASP (Vienna Ab initio Simulation Package) input files. The core script, scripts/generate_vasp_inputs.py, uses standard libraries to create INCAR, KPOINTS, and POSCAR templates based on user-provided parameters, with no evidence of malicious execution, data exfiltration, or prompt injection.
能力评估
Purpose & Capability
Name/description (VASP input generation) align with the included Python script and reference file. The script only generates INCAR, KPOINTS, and a POSCAR.template and documents that POTCAR must be created separately.
Instruction Scope
SKILL.md and the script confine actions to generating local input files. The script only reads an optional user-supplied POSCAR path and writes outputs to the chosen output directory; it does not access external endpoints, unrelated system files, or environment variables.
Install Mechanism
No install spec or external downloads—this is an instruction-only skill with a bundled script. Nothing is fetched from the network or extracted to arbitrary locations.
Credentials
The skill declares and requires no environment variables, credentials, or config paths. The script does not attempt to read secrets or unrelated config.
Persistence & Privilege
The skill does not request persistent/always-on presence and does not modify other skills or system-wide settings.
如何使用
- 确保已安装 OpenClaw（本地或 Docker 部署）
- 在对话框中输入安装命令：
/install vasp-input-generator - 安装完成后，直接呼叫该 Skill 的名称或使用
/vasp-input-generator触发 - 根据 Skill 的参数说明提供必要输入，即可获得结构化输出
版本历史
v1.0.0
VASP Input Generator v1.0.0
- Initial release for generating VASP DFT calculation input files.
- Supports automatic creation of INCAR, KPOINTS, and POSCAR template files for a variety of calculation types (relaxation, static, MD, band, DOS).
- Provides guidance for POTCAR file generation.
- Includes best practice tips and a quick start guide for standard workflows.
元数据
常见问题
vasp-input-generator 是什么？
Generate VASP input files (INCAR, KPOINTS, POSCAR.template) for DFT tasks like relaxation, static, MD, band structure, and DOS calculations. 它是一个面向 Claude Code / OpenClaw 的 AI Agent Skill 插件，目前累计下载 237 次。
如何安装 vasp-input-generator？
在 OpenClaw 或 Claude Code 对话框中运行命令「/install vasp-input-generator」即可一键安装，无需额外配置。
vasp-input-generator 是免费的吗？
是的，vasp-input-generator 完全免费，采用 MIT-0 许可证，可自由下载、安装和使用。
vasp-input-generator 支持哪些平台？
vasp-input-generator 跨平台运行，可在任意部署了 OpenClaw / Claude Code 的环境中使用（cross-platform）。
谁开发了 vasp-input-generator？
由 Runye（@runye）开发并维护，当前版本 v1.0.0。
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