Relax

Skill jinzhezenggroup/computational-chemistry-agent-skills/quantum-chemistry/dft-gpaw/relax

Prepare GPAW geometry-relaxation task inputs/scripts from a user-provided structure and essential optimization settings. Use when the user needs structure optimization with explicit optimizer and force-convergence policies.From its SKILL.md

Install

npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill relax

Assembled from the repository path, not quoted from the project. Check it against their README if it does not work.

What its file declares

Copied from the file, not written here

The file declares its own license as LGPL-3.0-or-later. That is the author’s claim about this one file, and it is not the same thing as the license GitHub reports for the repository, which is listed with the other numbers below.

SKILL.md

1.5 KB, 221 tokens by cl100k_base, as published. Nobody here has run it

GPAW Relaxation (Subskill)

Scope

This skill prepares relaxation tasks only.

It should generate:

structure input
GPAW+ASE optimization script
explicit force/step convergence controls

It should not submit or execute jobs.

Relax intent is mandatory

Before producing the script, classify intent:

ion-only relaxation
cell+ion relaxation (with chosen ASE filter/policy)
low-dimensional/slab-oriented constraints

If intent is ambiguous, ask for clarification.

Must provide

structure input
XC and calculator mode settings
optimizer choice (for example BFGS/FIRE)
force threshold (fmax)
step/trajectory/log policy

Usually should be explicit

stress/cell relaxation policy
constraints for fixed atoms/layers
k-point and smearing settings

Expected output

relaxation-task script/input layout
explicit relaxation-policy rationale
settings summary and assumptions
unresolved choices for user confirmation
handoff note to dpdisp-submit if execution is requested

What ships with it

Read from the repository

Just SKILL.md. No reference files, no scripts.