vasp-skills

Build, review, debug, and automate VASP first-principles workflows. Use when working with VASP input sets such as INCAR, POSCAR, KPOINTS, and POTCAR; when ch...

Security Scan

The skill is a coherent, instruction-only VASP workflow helper that only ships local documentation and templates and does not request credentials or install code.

Purpose & Capability

Name/description, SKILL.md, and the included reference docs and templates all align with a VASP workflow helper. Minor inconsistency: the docs and slurm template reference a local VASP executable (e.g., vasp_std) and SLURM environment variables, but the registry metadata does not declare any required binary — this is expected for an instruction-only skill but is worth noting so users remember the skill assumes you have VASP and a scheduler available.

Instruction Scope

SKILL.md directs the agent to read and use local reference files and templates (all included in the skill). It does not instruct reading unrelated system files, accessing external endpoints, or exfiltrating data. The runtime instructions are narrowly scoped to preparing and staging VASP workflows.

Install Mechanism

No install specification — instruction-only plus a few local templates and one harmless SLURM script. Nothing is downloaded or written to disk during install by the skill itself.

Credentials

The skill declares no required environment variables or credentials, which is appropriate. The provided slurm template references common SLURM variables (SLURM_SUBMIT_DIR, SLURM_CPUS_PER_TASK, SLURM_NTASKS) and expects a local vasp_std binary; this is normal for cluster job scripts but users should be aware the skill assumes those runtime scheduler variables and the VASP executable exist on their systems.

Persistence & Privilege

The skill is not always-enabled and does not request elevated/persistent privileges. It does not modify other skills or global agent settings. Autonomous invocation is allowed (the platform default) but there are no instructions that would autonomously change system configuration or persist credentials.

Assessment

This skill is an offline documentation and template bundle for building and staging VASP workflows — it does not request credentials or download code. Before installing, note: (1) it assumes you have a licensed VASP binary (vasp_std or equivalent) and a scheduler (SLURM) available; the skill does not provide VASP itself; (2) review the included SLURM script and templates to ensure they match your cluster's conventions; (3) the skill will not exfiltrate data, but when using it you should avoid pasting proprietary inputs into public or third-party tools; and (4) if you allow autonomous agent actions, ensure the agent is not accidentally permitted to submit cluster jobs outside your intended control.

HPC VASP

Treat VASP as a staged workflow built around a coherent four-file input set.

Start

1. Read references/input-set-manual.md before creating or editing a VASP run directory.
2. Read references/stage-and-parameter-matrix.md when mapping SCF, relaxation, static, DOS, and band workflows to INCAR and KPOINTS choices.
3. Read references/pseudopotential-kpoints-and-convergence.md when choosing POTCAR, k-point density, smearing, and electronic controls.
4. Read references/cluster-execution-playbook.md when staging a VASP workflow for scheduler-backed cluster execution.
5. Read references/error-recovery.md when VASP parsing, SCF, ionic relaxation, or post-processing setup fails.

Additional References

Load these on demand:

• references/poscar-species-and-structure.md for species ordering, coordinate modes, and cell interpretation
• references/restarts-spin-and-wavefunction-files.md for restart logic, spin setup, and charge or wavefunction handoff
• references/dos-and-band-workflows.md for static, DOS, and band-structure stage sequencing
• references/incar-tag-matrix.md for stage-to-tag and electronic-class-to-smearing tables
• references/workflow-handoff-matrix.md for stage artifacts and restart-file handoff tables
• references/error-pattern-dictionary.md for structured SCF, ionic, and handoff failure signatures
• references/cluster-execution-playbook.md for stage handoff, resource-shape discipline, and restart policy on clusters

Reusable Templates

Use assets/templates/ when a concrete starting input is needed, especially:

• INCAR_relax
• INCAR_static
• KPOINTS_gamma
• INCAR_bands
• KPOINTS_mp_6x6x6
• POSCAR_si
• vasp-standard-slurm.sh

Guardrails

• Do not mix POTCAR datasets casually across elements or workflow stages.
• Do not copy INCAR tags from unrelated systems without checking metallic versus insulating behavior.
• Do not run DOS or bands workflows before the geometry and ground-state setup are trustworthy.
• Do not guess VASP tags from Quantum ESPRESSO or other DFT codes.

Outputs

Summarize:

• workflow stage
• INCAR intent
• KPOINTS strategy
• POTCAR and species assumptions
• expected key outputs and next stage