Computational-chemistry-agent-skills 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.

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 "$T/quantum-chemistry/dftbplus/electronic" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-electronic-ac9c5e && rm -rf "$T"

manifest: quantum-chemistry/dftbplus/electronic/SKILL.md

source content

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-submit
```
if execution is requested