Electronic
Skill jinzhezenggroup/computational-chemistry-agent-skills/quantum-chemistry/dftbplus/electronic
Prepare DFTB+ electronic-analysis task inputs based on prior ground-state context. Use when the user requests band/DOS-style analyses and needs prerequisite-aware setup.From its SKILL.md
npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill electronicAssembled from the repository path, not quoted from the project. Check it against their README if it does not work.
What its file declares
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SKILL.md
1.3 KB, 180 tokens by cl100k_base, as published. Nobody here has run it
DFTB+ Electronic Analysis (Subskill)
Scope
This skill prepares post-ground-state electronic-analysis tasks.
It should:
- verify prerequisite context
- prepare analysis-specific input controls
- report assumptions and unresolved choices
It should not submit or execute jobs.
Prerequisites
Require explicit prior converged context compatible with requested analysis.
If prerequisites are missing, stop and ask for them.
Must provide
- source context path
- analysis intent (
band,dos, or both) - path/mesh policy as applicable
- resolution/broadening policy
Usually should be explicit
- k-path convention source
- projection settings if needed
- output format expectations
Expected output
- analysis-stage input/script updates
- prerequisite check summary
- settings summary and assumptions
- handoff note to
dpdisp-submitif execution is requested
What ships with it
Read from the repository
Just SKILL.md. No reference files, no scripts.