jinzhezenggroup/computational-chemistry-agent-skills/ase-calculators

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.

Route ASE calculator-backend requests to adapter subskills based on backend choice. Use when ASE workflows need backend-specific calculator setup (for example GPAW or MACE) while keeping workflow logic backend-agnostic.

Install

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

SKILL.md

ASE Calculators Router

Use this skill as the top-level ASE calculator adapter layer.

Purpose

This skill routes backend selection to one adapter subskill path:

  • ase/ase-calculators/gpaw
  • ase/ase-calculators/mace

Scope

This router skill should:

  • identify backend requested by user or workflow
  • verify minimum backend prerequisites
  • delegate backend-specific calculator configuration
  • return adapter configuration summary to workflow layer

This router skill should not:

  • own workflow-level logic (relax, md, neb controls)
  • execute calculations directly

Routing rules

  1. GPAW backend requested -> ase/ase-calculators/gpaw
  2. MACE backend requested -> ase/ase-calculators/mace
  3. if backend unspecified, propose options and ask one focused question

Shared output contract

Return:

  1. selected adapter path
  2. backend configuration summary
  3. unresolved backend prerequisites

Security

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

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Quality evaluation

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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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