Comprehensive guidance for using pymatgen (Python Materials Genomics) for computational materials science. Covers structure creation and manipulation, file I/O (CIF, POSCAR, XYZ), symmetry analysis, Materials Project API integration, phase diagrams, electronic structure analysis, and DFT input generation.
Install
npx skills add jkitchin/skillz --skill pymatgennpx skills add jkitchin/skillz --skill pymatgen -a claude-code -gnpx skills add jkitchin/skillz --skill pymatgen -a codex -ggemini skills install https://github.com/jkitchin/skillz.git --path skills/programming/pymatgengh skill install jkitchin/skillz pymatgengit clone --depth 1 https://github.com/jkitchin/skillz /tmp/jkitchin__skillz
mkdir -p ~/.claude/skills ~/.agents/skills
cp -R /tmp/jkitchin__skillz/skills/programming/pymatgen ~/.claude/skills/pymatgen # Claude Code
cp -R /tmp/jkitchin__skillz/skills/programming/pymatgen ~/.agents/skills/pymatgen # Codex, Cursor, Gemini CLI, Copilot, OpenCode