Computational-chemistry-agent-skills electronic

Prepare ABINIT electronic-analysis task inputs from prior converged context. Use when the user requests post-ground-state electronic analyses and needs prerequisite-aware setup.

install

source · Clone the upstream repo

git clone https://github.com/jinzhezenggroup/computational-chemistry-agent-skills

Claude Code · Install into ~/.claude/skills/

T=$(mktemp -d) && git clone --depth=1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills "$T" && mkdir -p ~/.claude/skills && cp -r "$T/quantum-chemistry/dft-abinit/electronic" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-electronic && rm -rf "$T"

manifest: quantum-chemistry/dft-abinit/electronic/SKILL.md

source content

ABINIT 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-submit
```
if execution is requested