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abacustest-prepare-inputs

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Batch-build ABACUS inputs with PP/orb setup

Software Engineering#abacus#high throughput#pseudopotentials#input generation#orbital library#DFT+U#structure conversion
Authorpxlxingliang
Version1.0.0
Installs0

System Documentation

What problem does it solve?

abacustest-prepare-inputs helps you turn one or many structure files into ready-to-run ABACUS calculation folders while handling the tedious setup of pseudopotentials and orbitals.

Core Features & Use Cases

  • Download recommended PP/orb libraries (APNS-v1): supports obtaining ABACUS-recommended .upf pseudopotentials and .orb orbitals after explicit user confirmation.
  • Generate ABACUS input directories from structures: converts CIF/POSCAR/STRU (and dpdata-supported formats) into ABACUS-ready INPUT/STRU/KPT sets with sensible defaults.
  • Configure calculation flavors with recommended parameters: supports SCF, relax, cell-relax, MD, and band setups plus common spin/magnetism and DFT+U toggles.
  • Typical use case: you have a batch of materials structures and want consistent ABACUS inputs for high-throughput workflows without manually editing INPUT, KPT, and element-to-PP/orb mappings.

Quick Start

Run abacustest model inputs on your CIF/POSCAR files with the desired calculation type and ensure PP/orb paths are available via command-line flags or environment variables.

Dependency Matrix

Required Modules

None required

Components

Standard package

💻 Claude Code Installation

Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.

Please help me install this Skill:
Name: abacustest-prepare-inputs
Download link: https://github.com/pxlxingliang/abacus-test/archive/main.zip#abacustest-prepare-inputs

Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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