agentsclimarketplace

Gpaw

Skill jinzhezenggroup/computational-chemistry-agent-skills/atomistic-workflows/ase/ase-calculators/gpaw

Agent skills to run computational-chemistry tasks, used in OpenClaw

Install
npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill gpaw

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

What its author says it does

Copied from the file, not written here

Configure ASE GPAW calculator adapter settings for ASE workflows. Use when ASE workflow tasks require GPAW backend setup including mode, k-point, convergence, and restart policies.

The file declares its own license as MIT. 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

0.9 KB, as published. Nobody here has run it

ASE GPAW Adapter (Subskill)

Scope

This adapter configures GPAW backend parameters for ASE workflows.

It should return calculator configuration, not workflow logic.

Must provide

  • GPAW mode (PW / LCAO / FD)
  • XC choice
  • k-point policy
  • convergence controls

Usually should be explicit

  • occupation/smearing policy
  • spin setup
  • restart/checkpoint policy

Expected output

  1. calculator configuration payload
  2. backend assumptions and prerequisites
  3. unresolved backend choices

Keep looking

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