Computational-chemistry-agent-skills dftbplus

Route DFTB+ requests to task-specific subskills based on user intent. Use when the user asks for DFTB+ workflows and you must decide between static, relaxation, molecular dynamics, or electronic-structure post-ground-state preparation. This orchestration skill dispatches to the correct subskill and enforces consistent handoff to submission skills.

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

manifest: quantum-chemistry/dftbplus/SKILL.md

source content

DFTB+ Task Router

Use this skill as the top-level DFTB+ orchestration layer.

Purpose

This skill routes requests to one task-specific subskill path:

```
dftbplus/static
```
```
dftbplus/relax
```
```
dftbplus/md
```
```
dftbplus/electronic
```

Scope

This router skill should:

require a user-provided structure or prerequisite context
classify request intent into one DFTB+ task type
collect minimal shared context before dispatch
delegate detailed parameter handling to selected subskill
enforce consistent output/handoff policy across subskills

This router skill should not:

own detailed input templates for all tasks
execute or submit calculations
bypass task-specific guardrails

Hard requirement

The user must provide enough starting context:

structure input for
```
static
```
/
```
relax
```
/
```
md
```
prerequisite ground-state context for
```
electronic
```

If prerequisites are missing, stop and ask for them.

Routing rules

If user requests single-point energy/electronic SCF: route to
```
dftbplus/static
```
.
If user requests geometry optimization: route to
```
dftbplus/relax
```
.
If user requests molecular dynamics: route to
```
dftbplus/md
```
.
If user requests band/DOS-style electronic analysis workflow: route to
```
dftbplus/electronic
```
.
If intent is ambiguous, ask one focused clarification question before routing.

Shared policy for all subskills

do not invent missing SK parameter files
expose assumptions and unresolved scientific choices explicitly
return handoff-ready task layout
if execution is requested, hand off to
```
dpdisp-submit
```

Output from router

Provide:

selected subskill path
why it was selected
minimal missing inputs (if any)
explicit next step (invoke selected subskill)