From the author
Prepare CP2K molecular-dynamics task inputs from a user-provided structure and MD controls. Use when the user needs finite-temperature trajectories with explicit ensemble, timestep, and thermostat/barostat settings.
Install
npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill md -a claude-code
Installs to .claude/skills/md/ · Each command fetches the skill straight from GitHub with the open skills CLI.
Byte-identical to the scanned commit, with the repository’s licence and a SOURCE.txt.
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Safety checks on SKILL.md
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Why 84
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