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Gpaw

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

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.From its SKILL.md

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 file declares

Copied from the file, not written here

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, 114 tokens by cl100k_base, 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

What ships with it

Read from the repository

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

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