Computational-chemistry-agent-skills static

Prepare SIESTA 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 SIESTA mesh, basis, 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 "$T/quantum-chemistry/dft-siesta/static" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-static-f3d40a && rm -rf "$T"

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

source content

SIESTA Static (Subskill)

Scope

This skill prepares static tasks only.

It should generate:

SIESTA input (for example
```
.fdf
```
)
pseudopotential mapping summary
output/restart naming policy

It should not submit or execute jobs.

Must provide

structure input
XC functional choice
basis quality policy
mesh cutoff and SCF convergence policy
k-point policy for periodic systems

Usually should be explicit

charge/spin setup
mixing/iteration controls
electronic temperature/smearing policy when relevant

Expected output

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