jinzhezenggroup/computational-chemistry-agent-skills/dos

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

Trust tier 2
  • community
LLM review pending
Source check pending

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

Prepare GPAW DOS workflow scripts from existing ground-state context and user-specified DOS settings. Use when the user requests total/projected DOS setup with explicit prerequisite checks against prior converged calculations.

Install

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

SKILL.md

GPAW DOS Preparation (Subskill)

Scope

This skill prepares DOS-stage tasks only.

It should:

  • verify prerequisite ground-state context
  • prepare DOS script/settings
  • report assumptions and unresolved choices

It should not submit or execute jobs.

Prerequisites

Require explicit prior converged ground-state context (restart/checkpoint and compatible settings).

If prerequisites are missing, stop and ask for them.

Must provide

  • source ground-state context path
  • DOS intent (total or projected)
  • energy-window / broadening policy
  • k-point/density policy for DOS stage

Usually should be explicit

  • projection channel choices
  • smearing/broadening parameters
  • output grid resolution

Expected output

  1. DOS-stage script/input updates
  2. prerequisite check summary
  3. settings summary and assumptions
  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.

See evaluation results

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.

Works with

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