Computational-chemistry-agent-skills static

Prepare CP2K single-point (static) task inputs from a user-provided structure and essential DFT settings. Use when the user needs total-energy/electronic SCF evaluation with explicit CP2K basis/potential and SCF controls.

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 "$T/quantum-chemistry/dft-cp2k/static" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-static-ae7f88 && rm -rf "$T"

manifest: quantum-chemistry/dft-cp2k/static/SKILL.md

source content

CP2K Static (Subskill)

Scope

This skill prepares static tasks only.

It should generate:

CP2K input (
```
.inp
```
) for static SCF
basis/potential mapping summary
output/restart naming policy

It should not submit or execute jobs.

Must provide

structure input
XC functional choice
basis/potential set choice
SCF convergence policy
k-point or periodicity policy when relevant

Usually should be explicit

charge/spin setup
cutoff/rel_cutoff/mgrid policy
smearing/occupation policy for metallic systems

Expected output

static-task input layout
settings summary and assumptions
unresolved choices for confirmation
handoff note to
```
dpdisp-submit
```
if execution is requested