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xtbloom-run-python-inference

100 / 100 · Low risk

Fine to try.

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

Write, review, and run high-level xTBloom Python GFN2-xTB inference with `Calculator`, `Structure`, and `BatchCalculator`, including single systems, repeated geometry updates, heterogeneous ragged batches, backend selection, units, finite-temperature meaning, and peer-local failure handling. Use for ordinary NumPy-based energy, force, and charge workflows; use a dedicated integration skill instead for Array API/DLPack/PyTorch zero-copy, ASE/dpdata, the native C API, or QM/MM coupling.

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/'xtbloom-run-python-inference' ] || [ -L ~/.agents/skills/'xtbloom-run-python-inference' ]; then echo 'A skill folder named xtbloom-run-python-inference 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 "$d" checkout --quiet '8ab83a96292bb4d13ba7e4a2b015015f0332e8cc' -- 'quantum-chemistry/xtbloom-run-python-inference' && mkdir -p ~/.agents/skills && cp -R "$d"/'quantum-chemistry/xtbloom-run-python-inference' ~/.agents/skills/'xtbloom-run-python-inference' && 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/'xtbloom-run-python-inference' ~/.claude/skills/'xtbloom-run-python-inference' (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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