jinzhezenggroup/computational-chemistry-agent-skills/gpaw

Claude Code and agent skill by jinzhezenggroup/computational-chemistry-agent-skills

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Checking that the SKILL.md file is still in the repository.

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.

Install

npx vskill@latest install jinzhezenggroup/computational-chemistry-agent-skills/gpaw

SKILL.md

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

Security

  • Security scanPassed, 100 of 100Pattern checks on the skill's files.
  • Model reviewNot runA model review is scheduled for the next rescan.

See the full security report

Quality evaluation

  • Task evaluationNot runNo evaluation yet. Run one in Skill Studio.

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Source

Popularity

Repository stars
118
Repository forks
24
7-day trend score
24

Stars and forks are for the whole GitHub repository, not this skill alone. Not refreshed yet.

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