Computational-chemistry-agent-skills dos

Prepare VASP DOS workflow inputs from existing SCF artifacts and user-specified DOS settings. Use when the user requests total/projected DOS setup and needs INCAR/KPOINTS preparation with explicit prerequisite checks against prior SCF runs.

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 "$T/quantum-chemistry/dft-vasp/dos" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-dos-143458 && rm -rf "$T"

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

source content

VASP DOS Preparation (Subskill)

Scope

This skill prepares DOS-stage input tasks only.

It should:

verify prerequisite SCF context is available
prepare DOS-specific INCAR/KPOINTS settings
report assumptions and unresolved choices

It should not submit or execute jobs.

Prerequisites

Require explicit availability of prior SCF outputs as needed by the target workflow (for example charge density / wavefunction continuity expectations).

If prerequisites are missing, stop and ask for them.

Must provide

source SCF context path
DOS intent (
```
total DOS
```
or
```
projected DOS
```
)
energy-window / resolution expectations
smearing policy and key electronic settings

Usually should be explicit

```
NEDOS
```
```
LORBIT
```
```
ISMEAR
```
/
```
SIGMA
```
k-point policy

Expected output

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