abacustest-abacus2VaspQeCp2k

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.