Computational-chemistry-agent-skills dos

Prepare GPAW DOS workflow scripts from existing ground-state context and user-specified DOS settings. Use when the user requests total/projected DOS setup with explicit prerequisite checks against prior converged calculations.

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

manifest: quantum-chemistry/dft-gpaw/dos/SKILL.md

source content

GPAW DOS Preparation (Subskill)

Scope

This skill prepares DOS-stage tasks only.

It should:

verify prerequisite ground-state context
prepare DOS script/settings
report assumptions and unresolved choices

It should not submit or execute jobs.

Prerequisites

Require explicit prior converged ground-state context (restart/checkpoint and compatible settings).

If prerequisites are missing, stop and ask for them.

Must provide

source ground-state context path
DOS intent (
```
total
```
or
```
projected
```
)
energy-window / broadening policy
k-point/density policy for DOS stage

Usually should be explicit

projection channel choices
smearing/broadening parameters
output grid resolution

Expected output

DOS-stage script/input updates
prerequisite check summary
settings summary and assumptions
handoff note to
```
dpdisp-submit
```
if execution is requested