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vasp-band-gap

95 / 100 · Low risk

Fine to try.

By pdl-openair/OpenAIR (GitHub) · research · 16 stars · scanned at commit cb37612

Calculate the band gap (and band structure) of a crystalline material from a CIF file using DFT/VASP on the HPCSlurmArm cloud cluster. Implements the MatterGen paper protocol (microsoft/mattergen#213): MP-GGA double relax → static SCF → non-scf uniform → non-scf line, all orchestrated through the jcc CLI. Use this skill whenever the user mentions band gap, band structure, PBE gap, HSE gap, direct/indirect gap, optical absorption edge, VBM/CBM, electron eigenvalues, or asks "is this material a s…

Works with any agent that supports SKILL.md skills.

What this skill can do

Install

Paste this into your terminal. It downloads exactly the version we scanned, not whatever is newest.

if [ -e ~/.agents/skills/'vasp-band-gap' ] || [ -L ~/.agents/skills/'vasp-band-gap' ]; then echo 'A skill folder named vasp-band-gap already exists — not replacing it' >&2; false; else d=$(mktemp -d) && git clone --quiet --filter=blob:none --no-checkout 'https://github.com/pdl-openair/OpenAIR' "$d" && git -C "$d" checkout --quiet 'cb37612d98d6155a133121a1f0d7cd3e06c985a8' -- 'skills/materials/vasp-band-gap' && mkdir -p ~/.agents/skills && cp -R "$d"/'skills/materials/vasp-band-gap' ~/.agents/skills/'vasp-band-gap' && rm -rf "$d"; fi

Codex reads ~/.agents/skills directly. For Claude Code, Cursor, Copilot, Gemini CLI, Antigravity or OpenCode, also link it. For Claude Code: ln -s ~/.agents/skills/'vasp-band-gap' ~/.claude/skills/'vasp-band-gap' (other agents: ~/.cursor/skills, ~/.copilot/skills, ~/.gemini/skills, ~/.gemini/config/skills, ~/.config/opencode/skills). Or install through the finder skill, which does both.

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