abacustest-prepare

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.