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vasp-input-generator

v1.0.0

Generate VASP input files (INCAR, KPOINTS, POSCAR.template) for DFT tasks like relaxation, static, MD, band structure, and DOS calculations.

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by@runye
MIT-0
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LicenseMIT-0 · Free to use, modify, and redistribute. No attribution required.
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Benign
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high confidence
✓
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.
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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.
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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.
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Credentials
The skill declares and requires no environment variables, credentials, or config paths. The script does not attempt to read secrets or unrelated config.
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Persistence & Privilege
The skill does not request persistent/always-on presence and does not modify other skills or system-wide settings.
Assessment
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.

Like a lobster shell, security has layers — review code before you run it.

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License

MIT-0
Free to use, modify, and redistribute. No attribution required.
Termshttps://spdx.org/licenses/MIT-0.html

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