xtbloom-run-python-inference
From the author
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.
Install
npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill xtbloom-run-python-inference -a claude-code
Installs to .claude/skills/xtbloom-run-python-inference/ · Each command fetches the skill straight from GitHub with the open skills CLI.
No download: this skill’s licence (LGPL-3.0) does not let us redistribute its files. The install commands fetch them from GitHub instead.
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