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abacustest-abacus2VaspQeCp2k

Convert ABACUS STRU and INPUT files to VASP, QE, or CP2K formats.

27|6|Updated Jan 18, 2023
Search Tags:#conversion#vasp#abacus#input-generation#quantum-espresso#cp2k#pseudopotentials
One-click install
npx skills add https://github.com/pxlxingliang/abacus-test --skill abacustest-abacus2vaspqecp2k
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: abacustest-abacus2VaspQeCp2k
Source: https://github.com/pxlxingliang/abacus-test/tree/main/skills/abacustest-abacus2VaspQeCp2k
Command: npx skills add https://github.com/pxlxingliang/abacus-test --skill abacustest-abacus2vaspqecp2k

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

This Skill solves the problem of converting ABACUS calculation inputs into equivalent VASP, Quantum ESPRESSO, or CP2K input formats so you can run cross-software comparisons without rebuilding everything from scratch.

Core Features & Use Cases

  • Batch conversion workflow: Converts multiple ABACUS examples by reusing abacustest prepare with a single JSON configuration.
  • Structure and parameter translation: Handles STRU→POSCAR for VASP and generates QE/CP2K input files from ABACUS INPUT (including key convergence and k-point related mappings).
  • Configurable pseudopotential handling: Supports VASP potcar library mapping (optional), and propagates ABACUS .upf pseudopotentials for QE, while producing CP2K input.inp driven by cp2k_setting.
  • Use case: You want to benchmark ABACUS vs VASP/QE/CP2K on the same set of structures and need consistent cutoffs, k-point density, and DFT+U settings with clear visibility into any unconverted parameters.

Quick Start

Run the conversion by executing: abacustest prepare -p param.json -s output_dir.

Frequently Asked Questions about abacustest-abacus2VaspQeCp2k

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

FAQPage Schema
How do I convert ABACUS input files to VASP, Quantum ESPRESSO, or CP2K formats?▼

You can convert ABACUS inputs to VASP, Quantum ESPRESSO, or CP2K formats by running the abacustest prepare command with a param.json configuration, which translates STRU and INPUT files into the target code equivalents for downstream calculations.

Can I batch convert multiple ABACUS structures for cross-software benchmarking?▼

Yes, you can batch convert multiple ABACUS examples by reusing the abacustest prepare command with a single JSON configuration. This generates consistent working directories across VASP, Quantum ESPRESSO, and CP2K for benchmarking.

What pseudopotential formats are supported when converting ABACUS inputs to QE or CP2K?▼

When converting ABACUS inputs, the tool propagates .upf pseudopotentials for Quantum ESPRESSO and uses cp2k_setting to drive CP2K input generation. It also supports optional VASP potcar library mapping.

Does the conversion process handle DFT+U settings and k-point mappings?▼

Yes, the conversion handles key convergence and k-point related mappings, including DFT+U settings, to ensure consistency across VASP, Quantum ESPRESSO, and CP2K calculations during benchmarking.

How are unconverted parameters reported during the ABACUS to VASP or QE translation?▼

The tool reports any unconverted parameters during the ABACUS input translation process, providing clear visibility into which settings were not mapped to the VASP, Quantum ESPRESSO, or CP2K target formats.

What do I need to prepare before running an ABACUS to CP2K input conversion?▼

You need a param.json file configured under the prepare key and your ABACUS STRU and INPUT files. Execute abacustest prepare -p param.json -s output_dir to generate the CP2K input.inp files.

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