jinzhezenggroup/computational-chemistry-agent-skills/static

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

Trust tier 2
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LLM review pending
Source check pending

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

Prepare GPAW static SCF task inputs/scripts from a user-provided structure and essential DFT settings. Use when the user needs single-point total-energy/electronic calculations with explicit GPAW calculator settings and reproducible run script layout.

Install

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

SKILL.md

GPAW Static SCF (Subskill)

Scope

This skill prepares static SCF tasks only.

It should generate:

  • structure input in backend-friendly format
  • task Python script (ASE + GPAW setup)
  • output/restart naming policy

It should not submit or execute jobs.

Must provide

  • structure input
  • XC functional choice
  • basis mode (PW/LCAO/FD) with key numerical settings
  • k-point policy
  • SCF convergence policy

Usually should be explicit

  • occupation/smearing settings
  • spin mode (spinpol) and initial moments when relevant
  • output checkpoints (for restart/post-processing)

Expected output

  1. static-task script/input layout
  2. settings summary and assumptions
  3. unresolved choices for user confirmation
  4. handoff note to dpdisp-submit if execution is requested

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
145
Repository forks
29
7-day trend score
25

Stars and forks are for the whole GitHub repository, not this skill alone. Refreshed 23 Aug 2026, 2 months ago.

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