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abacustest-prepare

Generate ABACUS input batches from templates with parameter mixing and structure perturbations.

27|6|Updated Jan 18, 2023
Search Tags:#high-throughput#abacus#input generation#parameter mixing#k-point generation#structure perturbation#htc workflow
One-click install
npx skills add https://github.com/pxlxingliang/abacus-test --skill abacustest-prepare
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: abacustest-prepare
Source: https://github.com/pxlxingliang/abacus-test/tree/main/skills/abacustest-prepare
Command: npx skills add https://github.com/pxlxingliang/abacus-test --skill abacustest-prepare

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

abacustest-prepare eliminates the manual, error-prone effort of creating many ABACUS INPUT/KPT/STRU variants for convergence studies and high-throughput workflows by programmatically combining structure conversion, parameter mixing, and structure perturbations.

Core Features & Use Cases

  • Generate ABACUS input batches from templates: Uses an ABACUS example template (and optional INPUT/KPT templates) to produce many computation-ready input folders.
  • Mix calculation parameters for screening: Creates combinatorial or paired sweeps across INPUT and KPT settings (e.g., ecutwfc, kspacing, and k-point definitions) to support systematic convergence testing.
  • Create perturbed structures for MD/robustness: Generates multiple perturbed STRU instances (cell/atom and optional magnetic perturbations) to initialize simulations or explore uncertainty.
  • Optional follow-up format conversion: Can chain ABACUS→VASP/QE/CP2K conversion for cross-software comparisons.

Quick Start

Run abacustest with your param.json to generate a structured output directory of ABACUS inputs and variants for your chosen templates, mixing rules, and perturbation settings.

Frequently Asked Questions about abacustest-prepare

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

FAQPage Schema
How do I generate ABACUS input files for high-throughput convergence screening?▼

To generate ABACUS input files for high-throughput convergence screening, use a template-driven approach that programmatically mixes calculation parameters like ecutwfc and kspacing across INPUT and KPT templates. This creates deterministic, per-case output folders containing computation-ready variants.

What's the best way to create perturbed structures for ABACUS MD or AIMD initialization?▼

The best way to create perturbed structures for ABACUS MD initialization is to apply structure perturbation policies to an ABACUS STRU template. This generates multiple instances with cell, atom, and optional magnetic perturbations to explore uncertainty or start robust simulations.

Can I convert ABACUS input files to VASP, QE, or CP2K formats?▼

Yes, you can convert ABACUS input files to VASP, QE, or CP2K formats. The preparation workflow supports optional follow-up format conversion, allowing you to chain ABACUS outputs to other software formats for cross-software computational comparisons.

How do I automate k-point generation and parameter mixing for ABACUS calculations?▼

You automate k-point generation and parameter mixing for ABACUS calculations by defining mix_input, mix_kpt, and mix_stru policies in a param.json configuration. This drives the combinatorial or paired sweeps across calculation settings automatically.

What configuration is required to batch prepare ABACUS inputs from existing templates?▼

Batch preparing ABACUS inputs from existing templates requires a param.json configuration file. This file must define prepare inputs, mixing policies for parameters and k-points, and perturbation settings to produce structured, deterministic computation-ready output directories.

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