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abacustest-models

Route ABACUS materials-property workflows to the correct model with documentation.

27|6|Updated Jan 18, 2023
Search Tags:#workflow automation#model routing#post-processing#high-throughput#abacus#materials science#vpp conversion
One-click install
npx skills add https://github.com/pxlxingliang/abacus-test --skill abacustest-models
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: abacustest-models
Source: https://github.com/pxlxingliang/abacus-test/tree/main/skills/abacustest-models
Command: npx skills add https://github.com/pxlxingliang/abacus-test --skill abacustest-models

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes references (resource) components.

What problem does it solve?

It eliminates the guesswork of setting up ABACUS material-property workflows by automatically routing users to the correct ABACUS model (EOS, band structure, DOS/PDOS, elastic constants, work function, vacancy formation, supercells, vibration analysis, and VASP→ABACUS conversion) with the right preparation and post-processing steps.

Core Features & Use Cases

  • Model routing hub: Selects the appropriate ABACUS model workflow based on your target property and guides you to the corresponding documentation in references.
  • Workflow orchestration: Supports both end-to-end prepare→submit→post workflows (where available) and direct-run utilities (where supported), so you can minimize manual setup.
  • Reference-driven execution: Loads model-specific detailed guidance on demand from the references directory for each model type.

Use when you want to calculate material properties with ABACUS and need convenient, reliable pre/post-processing rather than manually configuring each calculation workflow.

Quick Start

Tell the router what you want to compute (for example, “calculate EOS for Fe”), then follow the referenced EOS workflow steps and run the prepare/post commands for the appropriate job directories.

Frequently Asked Questions about abacustest-models

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I calculate band structure and DOS using ABACUS?▼

To calculate elastic constants with ABACUS, the router matches your calculation goal to the elastic constants model and loads the corresponding reference documentation. This guides you through the required preparation, submission, and post-processing steps for accurate results.

Can I convert VASP input files to ABACUS format automatically?▼

Yes, you can convert VASP input files to ABACUS format automatically. The router identifies VASP-to-ABACUS conversion as a supported scenario and provides the specific reference workflow needed to execute the conversion and prepare the resulting files for calculation.

What material properties does ABACUS workflow automation support?▼

ABACUS workflow automation supports EOS, band structure, DOS/PDOS, elastic constants, work function, vacancy formation, supercell generation, and vibration frequency analysis. The router evaluates your calculation goal and directs you to the appropriate model with its specific preparation and post-processing steps.

How do I set up a vacancy formation energy calculation in ABACUS?▼

To set up a vacancy formation energy calculation in ABACUS, tell the router your target property. It routes you to the vacancy formation model workflow, providing on-demand reference markdown files that detail the necessary prepare, submit, and post-processing commands.

Does the ABACUS model router require manual configuration for each calculation?▼

No, the ABACUS model router does not require manual configuration for each calculation. It uses per-model YAML metadata to deterministically route your calculation goal to the correct supported model command patterns, eliminating guesswork and minimizing manual setup.

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