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Install in OpenClaw
/install vasp-input-generator
Description
Generate VASP input files (INCAR, KPOINTS, POSCAR.template) for DFT tasks like relaxation, static, MD, band structure, and DOS calculations.
Usage Guidance
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.
Capability Analysis
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.
Capability Assessment
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.
How to Use
- Make sure OpenClaw is installed (local or Docker)
- Run the install command in chat:
/install vasp-input-generator - After installation, invoke the skill by name or use
/vasp-input-generator - Provide required inputs per the skill's parameter spec and get structured output
Version History
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.
Metadata
Frequently Asked Questions
What is vasp-input-generator?
Generate VASP input files (INCAR, KPOINTS, POSCAR.template) for DFT tasks like relaxation, static, MD, band structure, and DOS calculations. It is an AI Agent Skill for Claude Code / OpenClaw, with 237 downloads so far.
How do I install vasp-input-generator?
Run "/install vasp-input-generator" in the OpenClaw or Claude Code chat to install it in one step — no extra setup required.
Is vasp-input-generator free?
Yes, vasp-input-generator is completely free, licensed under MIT-0. You can download, install and use it at no cost.
Which platforms does vasp-input-generator support?
vasp-input-generator is cross-platform and runs anywhere OpenClaw / Claude Code is available (cross-platform).
Who created vasp-input-generator?
It is built and maintained by Runye (@runye); the current version is v1.0.0.
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