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pymatgen-structure

100 / 100 · Low risk

Fine to try.

By jinzhezenggroup/computational-chemistry-agent-skills (GitHub) · productivity · 157 stars · scanned at commit 8ab83a9

Structure manipulation and crystal analysis workflows based on pymatgen. USE WHEN you need to read/write common atomistic formats (CIF, POSCAR, XYZ), build supercells, perform site substitution/doping, inspect symmetry (space group), or compute local structure descriptors for materials tasks.

Works with any agent that supports SKILL.md skills.

What this skill can do

We found nothing in the files we read that matches our rules. That does not prove the skill is safe: see the limits of static scanning.

Install

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

if [ -e ~/.agents/skills/'pymatgen-structure' ] || [ -L ~/.agents/skills/'pymatgen-structure' ]; then echo 'A skill folder named pymatgen-structure already exists — not replacing it' >&2; false; else d=$(mktemp -d) && git clone --quiet --filter=blob:none --no-checkout 'https://github.com/jinzhezenggroup/computational-chemistry-agent-skills' "$d" && git -C "$d" checkout --quiet '8ab83a96292bb4d13ba7e4a2b015015f0332e8cc' -- 'data-processing/pymatgen-structure' && mkdir -p ~/.agents/skills && cp -R "$d"/'data-processing/pymatgen-structure' ~/.agents/skills/'pymatgen-structure' && 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/'pymatgen-structure' ~/.claude/skills/'pymatgen-structure' (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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