Electronic Agent Skill
Prepare SIESTA electronic-analysis task inputs from prior converged context. Use when the user requests post-ground-state electronic analyses and needs prerequisite-aware setup.
Install
one command, takes just this skill from the repositorynpx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill electronicThe instruction itself
6 sections, as written by the authorSIESTA Electronic Analysis (Subskill)
Scope
This skill prepares post-ground-state electronic-analysis tasks.
It should:
- verify prerequisite converged 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 (for example DOS/PDOS/band-like workflow)
- mesh/path/resolution policy as applicable
Usually should be explicit
- projection settings
- broadening/plotting policy
- export format expectations
Expected output
- analysis-stage input updates
- prerequisite check summary
- settings summary and assumptions
- handoff note to
dpdisp-submitif execution is requested
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How to use it
Take jinzhezenggroup/computational-chemistry-agent-dft-siesta-electronic from the repository into ~/.claude/skills for personal
use, or into .claude/skills inside a project.
The agent identifies a skill by the name field in its header. Two skills with the
same name cannot sit side by side — one of them will be ignored.